source/unres/src_MD/energy_p_new_barrier.F

   1       subroutine etotal(energia)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4 #ifndef ISNAN
   5       external proc_proc
   6 #ifdef WINPGI
   7 cMS$ATTRIBUTES C ::  proc_proc
   8 #endif
   9 #endif
  10 #ifdef MPI
  11       include "mpif.h"
  12       double precision weights_(n_ene)
  13 #endif
  14       include 'COMMON.SETUP'
  15       include 'COMMON.IOUNITS'
  16       double precision energia(0:n_ene)
  17       include 'COMMON.LOCAL'
  18       include 'COMMON.FFIELD'
  19       include 'COMMON.DERIV'
  20       include 'COMMON.INTERACT'
  21       include 'COMMON.SBRIDGE'
  22       include 'COMMON.CHAIN'
  23       include 'COMMON.VAR'
  24       include 'COMMON.MD'
  25       include 'COMMON.CONTROL'
  26       include 'COMMON.TIME1'
  27 #ifdef MPI
  28 c      print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
  29 c     & " nfgtasks",nfgtasks
  30       call flush(iout)
  31       if (nfgtasks.gt.1) then
  32 #ifdef MPI
  33         time00=MPI_Wtime()
  34 #else
  35         time00=tcpu()
  36 #endif
  37 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
  38         if (fg_rank.eq.0) then
  39           call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
  40 c          print *,"Processor",myrank," BROADCAST iorder"
  41 C FG master sets up the WEIGHTS_ array which will be broadcast to the
  42 C FG slaves as WEIGHTS array.
  43           weights_(1)=wsc
  44           weights_(2)=wscp
  45           weights_(3)=welec
  46           weights_(4)=wcorr
  47           weights_(5)=wcorr5
  48           weights_(6)=wcorr6
  49           weights_(7)=wel_loc
  50           weights_(8)=wturn3
  51           weights_(9)=wturn4
  52           weights_(10)=wturn6
  53           weights_(11)=wang
  54           weights_(12)=wscloc
  55           weights_(13)=wtor
  56           weights_(14)=wtor_d
  57           weights_(15)=wstrain
  58           weights_(16)=wvdwpp
  59           weights_(17)=wbond
  60           weights_(18)=scal14
  61           weights_(21)=wsccor
  62           weights_(22)=wsct
  63 C FG Master broadcasts the WEIGHTS_ array
  64           call MPI_Bcast(weights_(1),n_ene,
  65      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  66         else
  67 C FG slaves receive the WEIGHTS array
  68           call MPI_Bcast(weights(1),n_ene,
  69      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  70           wsc=weights(1)
  71           wscp=weights(2)
  72           welec=weights(3)
  73           wcorr=weights(4)
  74           wcorr5=weights(5)
  75           wcorr6=weights(6)
  76           wel_loc=weights(7)
  77           wturn3=weights(8)
  78           wturn4=weights(9)
  79           wturn6=weights(10)
  80           wang=weights(11)
  81           wscloc=weights(12)
  82           wtor=weights(13)
  83           wtor_d=weights(14)
  84           wstrain=weights(15)
  85           wvdwpp=weights(16)
  86           wbond=weights(17)
  87           scal14=weights(18)
  88           wsccor=weights(21)
  89           wsct=weights(22)
  90         endif
  91         time_Bcast=time_Bcast+MPI_Wtime()-time00
  92         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
  93 c        call chainbuild_cart
  94       endif
  95 c      write(iout,*) 'Processor',myrank,' calling etotal ipot=',ipot
  96 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
  97 #else
  98 c      if (modecalc.eq.12.or.modecalc.eq.14) then
  99 c        call int_from_cart1(.false.)
 100 c      endif
 101 #endif
 102 #ifndef DFA
 103       edfadis=0.0d0
 104       edfator=0.0d0
 105       edfanei=0.0d0
 106       edfabet=0.0d0
 107 #endif
 108 #ifdef TIMING
 109 #ifdef MPI
 110       time00=MPI_Wtime()
 111 #else
 112       time00=tcpu()
 113 #endif
 114 #endif
 115 C
 116 C Compute the side-chain and electrostatic interaction energy
 117 C
 118       goto (101,102,103,104,105,106) ipot
 119 C Lennard-Jones potential.
 120   101 call elj(evdw,evdw_p,evdw_m)
 121 cd    print '(a)','Exit ELJ'
 122       goto 107
 123 C Lennard-Jones-Kihara potential (shifted).
 124   102 call eljk(evdw,evdw_p,evdw_m)
 125       goto 107
 126 C Berne-Pechukas potential (dilated LJ, angular dependence).
 127   103 call ebp(evdw,evdw_p,evdw_m)
 128       goto 107
 129 C Gay-Berne potential (shifted LJ, angular dependence).
 130   104 call egb(evdw,evdw_p,evdw_m)
 131       goto 107
 132 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 133   105 call egbv(evdw,evdw_p,evdw_m)
 134       goto 107
 135 C Soft-sphere potential
 136   106 call e_softsphere(evdw)
 137 C
 138 C Calculate electrostatic (H-bonding) energy of the main chain.
 139 C
 140   107 continue
 141 #ifdef DFA
 142 C     BARTEK for dfa test!
 143       if (wdfa_dist.gt.0) then
 144         call edfad(edfadis)
 145       else
 146         edfadis=0
 147       endif
 148 c      print*, 'edfad is finished!', edfadis
 149       if (wdfa_tor.gt.0) then
 150         call edfat(edfator)
 151       else
 152         edfator=0
 153       endif
 154 c      print*, 'edfat is finished!', edfator
 155       if (wdfa_nei.gt.0) then
 156         call edfan(edfanei)
 157       else
 158         edfanei=0
 159       endif
 160 c      print*, 'edfan is finished!', edfanei
 161       if (wdfa_beta.gt.0) then
 162         call edfab(edfabet)
 163       else
 164         edfabet=0
 165       endif
 166 #endif
 167 c      print*, 'edfab is finished!', edfabet
 168 cmc
 169 cmc Sep-06: egb takes care of dynamic ss bonds too
 170 cmc
 171 c      if (dyn_ss) call dyn_set_nss
 172
 173 c      print *,"Processor",myrank," computed USCSC"
 174 #ifdef TIMING
 175 #ifdef MPI
 176       time01=MPI_Wtime()
 177 #else
 178       time00=tcpu()
 179 #endif
 180 #endif
 181       call vec_and_deriv
 182 #ifdef TIMING
 183 #ifdef MPI
 184       time_vec=time_vec+MPI_Wtime()-time01
 185 #else
 186       time_vec=time_vec+tcpu()-time01
 187 #endif
 188 #endif
 189 c      print *,"Processor",myrank," left VEC_AND_DERIV"
 190       if (ipot.lt.6) then
 191 #ifdef SPLITELE
 192          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
 193      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 194      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 195      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 196 #else
 197          if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
 198      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 199      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 200      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 201 #endif
 202             call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
 203          else
 204             ees=0.0d0
 205             evdw1=0.0d0
 206             eel_loc=0.0d0
 207             eello_turn3=0.0d0
 208             eello_turn4=0.0d0
 209          endif
 210       else
 211 c        write (iout,*) "Soft-spheer ELEC potential"
 212         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
 213      &   eello_turn4)
 214       endif
 215 c      print *,"Processor",myrank," computed UELEC"
 216 C
 217 C Calculate excluded-volume interaction energy between peptide groups
 218 C and side chains.
 219 C
 220       if (ipot.lt.6) then
 221        if(wscp.gt.0d0) then
 222         call escp(evdw2,evdw2_14)
 223        else
 224         evdw2=0
 225         evdw2_14=0
 226        endif
 227       else
 228 c        write (iout,*) "Soft-sphere SCP potential"
 229         call escp_soft_sphere(evdw2,evdw2_14)
 230       endif
 231 c
 232 c Calculate the bond-stretching energy
 233 c
 234       call ebond(estr)
 235 C
 236 C Calculate the disulfide-bridge and other energy and the contributions
 237 C from other distance constraints.
 238 cd    print *,'Calling EHPB'
 239       call edis(ehpb)
 240 cd    print *,'EHPB exitted succesfully.'
 241 C
 242 C Calculate the virtual-bond-angle energy.
 243 C
 244       if (wang.gt.0d0) then
 245         call ebend(ebe)
 246       else
 247         ebe=0
 248       endif
 249 c      print *,"Processor",myrank," computed UB"
 250 C
 251 C Calculate the SC local energy.
 252 C
 253       call esc(escloc)
 254 c      print *,"Processor",myrank," computed USC"
 255 C
 256 C Calculate the virtual-bond torsional energy.
 257 C
 258 cd    print *,'nterm=',nterm
 259       if (wtor.gt.0) then
 260        call etor(etors,edihcnstr)
 261       else
 262        etors=0
 263        edihcnstr=0
 264       endif
 265
 266       if (constr_homology.ge.1.and.waga_homology(iset).ne.0d0) then
 267         call e_modeller(ehomology_constr)
 268 c        print *,'iset=',iset,'me=',me,ehomology_constr,
 269 c     &  'Processor',fg_rank,' CG group',kolor,
 270 c     &  ' absolute rank',MyRank
 271       else
 272         ehomology_constr=0.0d0
 273       endif
 274
 275
 276 c      write(iout,*) ehomology_constr
 277 c      print *,"Processor",myrank," computed Utor"
 278 C
 279 C 6/23/01 Calculate double-torsional energy
 280 C
 281       if (wtor_d.gt.0) then
 282        call etor_d(etors_d)
 283       else
 284        etors_d=0
 285       endif
 286 c      print *,"Processor",myrank," computed Utord"
 287 C
 288 C 21/5/07 Calculate local sicdechain correlation energy
 289 C
 290       if (wsccor.gt.0.0d0) then
 291         call eback_sc_corr(esccor)
 292       else
 293         esccor=0.0d0
 294       endif
 295 c      print *,"Processor",myrank," computed Usccorr"
 296 C
 297 C 12/1/95 Multi-body terms
 298 C
 299       n_corr=0
 300       n_corr1=0
 301       if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
 302      &    .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
 303          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
 304 cd         write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
 305 cd     &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
 306       else
 307          ecorr=0.0d0
 308          ecorr5=0.0d0
 309          ecorr6=0.0d0
 310          eturn6=0.0d0
 311       endif
 312       if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
 313          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
 314 cd         write (iout,*) "multibody_hb ecorr",ecorr
 315       endif
 316 c      print *,"Processor",myrank," computed Ucorr"
 317 C
 318 C If performing constraint dynamics, call the constraint energy
 319 C  after the equilibration time
 320       if(usampl.and.totT.gt.eq_time) then
 321 c         write (iout,*) "CALL TO ECONSTR_BACK"
 322          call EconstrQ
 323          call Econstr_back
 324       else
 325          Uconst=0.0d0
 326          Uconst_back=0.0d0
 327       endif
 328 #ifdef TIMING
 329 #ifdef MPI
 330       time_enecalc=time_enecalc+MPI_Wtime()-time00
 331 #else
 332       time_enecalc=time_enecalc+tcpu()-time00
 333 #endif
 334 #endif
 335 c      print *,"Processor",myrank," computed Uconstr"
 336 #ifdef TIMING
 337 #ifdef MPI
 338       time00=MPI_Wtime()
 339 #else
 340       time00=tcpu()
 341 #endif
 342 #endif
 343 c
 344 C Sum the energies
 345 C
 346       energia(1)=evdw
 347 #ifdef SCP14
 348       energia(2)=evdw2-evdw2_14
 349       energia(18)=evdw2_14
 350 #else
 351       energia(2)=evdw2
 352       energia(18)=0.0d0
 353 #endif
 354 #ifdef SPLITELE
 355       energia(3)=ees
 356       energia(16)=evdw1
 357 #else
 358       energia(3)=ees+evdw1
 359       energia(16)=0.0d0
 360 #endif
 361       energia(4)=ecorr
 362       energia(5)=ecorr5
 363       energia(6)=ecorr6
 364       energia(7)=eel_loc
 365       energia(8)=eello_turn3
 366       energia(9)=eello_turn4
 367       energia(10)=eturn6
 368       energia(11)=ebe
 369       energia(12)=escloc
 370       energia(13)=etors
 371       energia(14)=etors_d
 372       energia(15)=ehpb
 373       energia(19)=edihcnstr
 374       energia(17)=estr
 375       energia(20)=Uconst+Uconst_back
 376       energia(21)=esccor
 377       energia(22)=evdw_p
 378       energia(23)=evdw_m
 379       energia(24)=ehomology_constr
 380       energia(25)=edfadis
 381       energia(26)=edfator
 382       energia(27)=edfanei
 383       energia(28)=edfabet
 384 c      print *," Processor",myrank," calls SUM_ENERGY"
 385       call sum_energy(energia,.true.)
 386       if (dyn_ss) call dyn_set_nss
 387 c      print *," Processor",myrank," left SUM_ENERGY"
 388 #ifdef TIMING
 389 #ifdef MPI
 390       time_sumene=time_sumene+MPI_Wtime()-time00
 391 #else
 392       time_sumene=time_sumene+tcpu()-time00
 393 #endif
 394 #endif
 395       return
 396       end
 397 c-------------------------------------------------------------------------------
 398       subroutine sum_energy(energia,reduce)
 399       implicit real*8 (a-h,o-z)
 400       include 'DIMENSIONS'
 401 #ifndef ISNAN
 402       external proc_proc
 403 #ifdef WINPGI
 404 cMS$ATTRIBUTES C ::  proc_proc
 405 #endif
 406 #endif
 407 #ifdef MPI
 408       include "mpif.h"
 409 #endif
 410       include 'COMMON.SETUP'
 411       include 'COMMON.IOUNITS'
 412       double precision energia(0:n_ene),enebuff(0:n_ene+1)
 413       include 'COMMON.FFIELD'
 414       include 'COMMON.DERIV'
 415       include 'COMMON.INTERACT'
 416       include 'COMMON.SBRIDGE'
 417       include 'COMMON.CHAIN'
 418       include 'COMMON.VAR'
 419       include 'COMMON.CONTROL'
 420       include 'COMMON.TIME1'
 421       logical reduce
 422 #ifdef MPI
 423       if (nfgtasks.gt.1 .and. reduce) then
 424 #ifdef DEBUG
 425         write (iout,*) "energies before REDUCE"
 426         call enerprint(energia)
 427         call flush(iout)
 428 #endif
 429         do i=0,n_ene
 430           enebuff(i)=energia(i)
 431         enddo
 432         time00=MPI_Wtime()
 433         call MPI_Barrier(FG_COMM,IERR)
 434         time_barrier_e=time_barrier_e+MPI_Wtime()-time00
 435         time00=MPI_Wtime()
 436         call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
 437      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 438 #ifdef DEBUG
 439         write (iout,*) "energies after REDUCE"
 440         call enerprint(energia)
 441         call flush(iout)
 442 #endif
 443         time_Reduce=time_Reduce+MPI_Wtime()-time00
 444       endif
 445       if (fg_rank.eq.0) then
 446 #endif
 447 #ifdef TSCSC
 448       evdw=energia(22)+wsct*energia(23)
 449 #else
 450       evdw=energia(1)
 451 #endif
 452 #ifdef SCP14
 453       evdw2=energia(2)+energia(18)
 454       evdw2_14=energia(18)
 455 #else
 456       evdw2=energia(2)
 457 #endif
 458 #ifdef SPLITELE
 459       ees=energia(3)
 460       evdw1=energia(16)
 461 #else
 462       ees=energia(3)
 463       evdw1=0.0d0
 464 #endif
 465       ecorr=energia(4)
 466       ecorr5=energia(5)
 467       ecorr6=energia(6)
 468       eel_loc=energia(7)
 469       eello_turn3=energia(8)
 470       eello_turn4=energia(9)
 471       eturn6=energia(10)
 472       ebe=energia(11)
 473       escloc=energia(12)
 474       etors=energia(13)
 475       etors_d=energia(14)
 476       ehpb=energia(15)
 477       edihcnstr=energia(19)
 478       estr=energia(17)
 479       Uconst=energia(20)
 480       esccor=energia(21)
 481       ehomology_constr=energia(24)
 482       edfadis=energia(25)
 483       edfator=energia(26)
 484       edfanei=energia(27)
 485       edfabet=energia(28)
 486 #ifdef SPLITELE
 487       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
 488      & +wang*ebe+wtor*etors+wscloc*escloc
 489      & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
 490      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
 491      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
 492      & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
 493      & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
 494      & +wdfa_beta*edfabet
 495 #else
 496       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
 497      & +wang*ebe+wtor*etors+wscloc*escloc
 498      & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
 499      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
 500      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
 501      & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
 502      & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
 503      & +wdfa_beta*edfabet
 504 #endif
 505       energia(0)=etot
 506 c detecting NaNQ
 507 #ifdef ISNAN
 508 #ifdef AIX
 509       if (isnan(etot).ne.0) energia(0)=1.0d+99
 510 #else
 511       if (isnan(etot)) energia(0)=1.0d+99
 512 #endif
 513 #else
 514       i=0
 515 #ifdef WINPGI
 516       idumm=proc_proc(etot,i)
 517 #else
 518       call proc_proc(etot,i)
 519 #endif
 520       if(i.eq.1)energia(0)=1.0d+99
 521 #endif
 522 #ifdef MPI
 523       endif
 524 #endif
 525       return
 526       end
 527 c-------------------------------------------------------------------------------
 528       subroutine sum_gradient
 529       implicit real*8 (a-h,o-z)
 530       include 'DIMENSIONS'
 531 #ifndef ISNAN
 532       external proc_proc
 533 #ifdef WINPGI
 534 cMS$ATTRIBUTES C ::  proc_proc
 535 #endif
 536 #endif
 537 #ifdef MPI
 538       include 'mpif.h'
 539 #endif
 540       double precision gradbufc(3,maxres),gradbufx(3,maxres),
 541      &  glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
 542       include 'COMMON.SETUP'
 543       include 'COMMON.IOUNITS'
 544       include 'COMMON.FFIELD'
 545       include 'COMMON.DERIV'
 546       include 'COMMON.INTERACT'
 547       include 'COMMON.SBRIDGE'
 548       include 'COMMON.CHAIN'
 549       include 'COMMON.VAR'
 550       include 'COMMON.CONTROL'
 551       include 'COMMON.TIME1'
 552       include 'COMMON.MAXGRAD'
 553       include 'COMMON.SCCOR'
 554       include 'COMMON.MD'
 555 #ifdef TIMING
 556 #ifdef MPI
 557       time01=MPI_Wtime()
 558 #else
 559       time01=tcpu()
 560 #endif
 561 #endif
 562 #ifdef DEBUG
 563       write (iout,*) "sum_gradient gvdwc, gvdwx"
 564       do i=1,nres
 565         write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
 566      &   i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
 567      &   (gvdwcT(j,i),j=1,3)
 568       enddo
 569       call flush(iout)
 570 #endif
 571 #ifdef MPI
 572 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
 573         if (nfgtasks.gt.1 .and. fg_rank.eq.0)
 574      &    call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
 575 #endif
 576 C
 577 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
 578 C            in virtual-bond-vector coordinates
 579 C
 580 #ifdef DEBUG
 581 c      write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
 582 c      do i=1,nres-1
 583 c        write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
 584 c     &   i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
 585 c      enddo
 586 c      write (iout,*) "gel_loc_tur3 gel_loc_turn4"
 587 c      do i=1,nres-1
 588 c        write (iout,'(i5,3f10.5,2x,f10.5)')
 589 c     &  i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
 590 c      enddo
 591       write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
 592       do i=1,nres
 593         write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
 594      &   i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
 595      &   g_corr5_loc(i)
 596       enddo
 597       call flush(iout)
 598 #endif
 599 #ifdef SPLITELE
 600 #ifdef TSCSC
 601       do i=1,nct
 602         do j=1,3
 603           gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
 604      &                wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
 605      &                welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
 606      &                wel_loc*gel_loc_long(j,i)+
 607      &                wcorr*gradcorr_long(j,i)+
 608      &                wcorr5*gradcorr5_long(j,i)+
 609      &                wcorr6*gradcorr6_long(j,i)+
 610      &                wturn6*gcorr6_turn_long(j,i)+
 611      &                wstrain*ghpbc(j,i)+
 612      &                wdfa_dist*gdfad(j,i)+
 613      &                wdfa_tor*gdfat(j,i)+
 614      &                wdfa_nei*gdfan(j,i)+
 615      &                wdfa_beta*gdfab(j,i)
 616         enddo
 617       enddo
 618 #else
 619       do i=1,nct
 620         do j=1,3
 621           gradbufc(j,i)=wsc*gvdwc(j,i)+
 622      &                wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
 623      &                welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
 624      &                wel_loc*gel_loc_long(j,i)+
 625      &                wcorr*gradcorr_long(j,i)+
 626      &                wcorr5*gradcorr5_long(j,i)+
 627      &                wcorr6*gradcorr6_long(j,i)+
 628      &                wturn6*gcorr6_turn_long(j,i)+
 629      &                wstrain*ghpbc(j,i)+
 630      &                wdfa_dist*gdfad(j,i)+
 631      &                wdfa_tor*gdfat(j,i)+
 632      &                wdfa_nei*gdfan(j,i)+
 633      &                wdfa_beta*gdfab(j,i)
 634         enddo
 635       enddo
 636 #endif
 637 #else
 638       do i=1,nct
 639         do j=1,3
 640           gradbufc(j,i)=wsc*gvdwc(j,i)+
 641      &                wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
 642      &                welec*gelc_long(j,i)+
 643      &                wbond*gradb(j,i)+
 644      &                wel_loc*gel_loc_long(j,i)+
 645      &                wcorr*gradcorr_long(j,i)+
 646      &                wcorr5*gradcorr5_long(j,i)+
 647      &                wcorr6*gradcorr6_long(j,i)+
 648      &                wturn6*gcorr6_turn_long(j,i)+
 649      &                wstrain*ghpbc(j,i)+
 650      &                wdfa_dist*gdfad(j,i)+
 651      &                wdfa_tor*gdfat(j,i)+
 652      &                wdfa_nei*gdfan(j,i)+
 653      &                wdfa_beta*gdfab(j,i)
 654         enddo
 655       enddo
 656 #endif
 657 #ifdef MPI
 658       if (nfgtasks.gt.1) then
 659       time00=MPI_Wtime()
 660 #ifdef DEBUG
 661       write (iout,*) "gradbufc before allreduce"
 662       do i=1,nres
 663         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 664       enddo
 665       call flush(iout)
 666 #endif
 667       do i=1,nres
 668         do j=1,3
 669           gradbufc_sum(j,i)=gradbufc(j,i)
 670         enddo
 671       enddo
 672 c      call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
 673 c     &    MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
 674 c      time_reduce=time_reduce+MPI_Wtime()-time00
 675 #ifdef DEBUG
 676 c      write (iout,*) "gradbufc_sum after allreduce"
 677 c      do i=1,nres
 678 c        write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
 679 c      enddo
 680 c      call flush(iout)
 681 #endif
 682 #ifdef TIMING
 683 c      time_allreduce=time_allreduce+MPI_Wtime()-time00
 684 #endif
 685       do i=nnt,nres
 686         do k=1,3
 687           gradbufc(k,i)=0.0d0
 688         enddo
 689       enddo
 690 #ifdef DEBUG
 691       write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
 692       write (iout,*) (i," jgrad_start",jgrad_start(i),
 693      &                  " jgrad_end  ",jgrad_end(i),
 694      &                  i=igrad_start,igrad_end)
 695 #endif
 696 c
 697 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
 698 c do not parallelize this part.
 699 c
 700 c      do i=igrad_start,igrad_end
 701 c        do j=jgrad_start(i),jgrad_end(i)
 702 c          do k=1,3
 703 c            gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
 704 c          enddo
 705 c        enddo
 706 c      enddo
 707       do j=1,3
 708         gradbufc(j,nres-1)=gradbufc_sum(j,nres)
 709       enddo
 710       do i=nres-2,nnt,-1
 711         do j=1,3
 712           gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
 713         enddo
 714       enddo
 715 #ifdef DEBUG
 716       write (iout,*) "gradbufc after summing"
 717       do i=1,nres
 718         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 719       enddo
 720       call flush(iout)
 721 #endif
 722       else
 723 #endif
 724 #ifdef DEBUG
 725       write (iout,*) "gradbufc"
 726       do i=1,nres
 727         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 728       enddo
 729       call flush(iout)
 730 #endif
 731       do i=1,nres
 732         do j=1,3
 733           gradbufc_sum(j,i)=gradbufc(j,i)
 734           gradbufc(j,i)=0.0d0
 735         enddo
 736       enddo
 737       do j=1,3
 738         gradbufc(j,nres-1)=gradbufc_sum(j,nres)
 739       enddo
 740       do i=nres-2,nnt,-1
 741         do j=1,3
 742           gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
 743         enddo
 744       enddo
 745 c      do i=nnt,nres-1
 746 c        do k=1,3
 747 c          gradbufc(k,i)=0.0d0
 748 c        enddo
 749 c        do j=i+1,nres
 750 c          do k=1,3
 751 c            gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
 752 c          enddo
 753 c        enddo
 754 c      enddo
 755 #ifdef DEBUG
 756       write (iout,*) "gradbufc after summing"
 757       do i=1,nres
 758         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 759       enddo
 760       call flush(iout)
 761 #endif
 762 #ifdef MPI
 763       endif
 764 #endif
 765       do k=1,3
 766         gradbufc(k,nres)=0.0d0
 767       enddo
 768       do i=1,nct
 769         do j=1,3
 770 #ifdef SPLITELE
 771           gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
 772      &                wel_loc*gel_loc(j,i)+
 773      &                0.5d0*(wscp*gvdwc_scpp(j,i)+
 774      &                welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
 775      &                wel_loc*gel_loc_long(j,i)+
 776      &                wcorr*gradcorr_long(j,i)+
 777      &                wcorr5*gradcorr5_long(j,i)+
 778      &                wcorr6*gradcorr6_long(j,i)+
 779      &                wturn6*gcorr6_turn_long(j,i))+
 780      &                wbond*gradb(j,i)+
 781      &                wcorr*gradcorr(j,i)+
 782      &                wturn3*gcorr3_turn(j,i)+
 783      &                wturn4*gcorr4_turn(j,i)+
 784      &                wcorr5*gradcorr5(j,i)+
 785      &                wcorr6*gradcorr6(j,i)+
 786      &                wturn6*gcorr6_turn(j,i)+
 787      &                wsccor*gsccorc(j,i)
 788      &               +wscloc*gscloc(j,i)
 789 #else
 790           gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
 791      &                wel_loc*gel_loc(j,i)+
 792      &                0.5d0*(wscp*gvdwc_scpp(j,i)+
 793      &                welec*gelc_long(j,i)+
 794      &                wel_loc*gel_loc_long(j,i)+
 795      &                wcorr*gcorr_long(j,i)+
 796      &                wcorr5*gradcorr5_long(j,i)+
 797      &                wcorr6*gradcorr6_long(j,i)+
 798      &                wturn6*gcorr6_turn_long(j,i))+
 799      &                wbond*gradb(j,i)+
 800      &                wcorr*gradcorr(j,i)+
 801      &                wturn3*gcorr3_turn(j,i)+
 802      &                wturn4*gcorr4_turn(j,i)+
 803      &                wcorr5*gradcorr5(j,i)+
 804      &                wcorr6*gradcorr6(j,i)+
 805      &                wturn6*gcorr6_turn(j,i)+
 806      &                wsccor*gsccorc(j,i)
 807      &               +wscloc*gscloc(j,i)
 808 #endif
 809 #ifdef TSCSC
 810           gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
 811      &                  wscp*gradx_scp(j,i)+
 812      &                  wbond*gradbx(j,i)+
 813      &                  wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
 814      &                  wsccor*gsccorx(j,i)
 815      &                 +wscloc*gsclocx(j,i)
 816 #else
 817           gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
 818      &                  wbond*gradbx(j,i)+
 819      &                  wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
 820      &                  wsccor*gsccorx(j,i)
 821      &                 +wscloc*gsclocx(j,i)
 822 #endif
 823         enddo
 824       enddo
 825       if (constr_homology.gt.0.and.waga_homology(iset).ne.0d0) then
 826         do i=1,nct
 827           do j=1,3
 828             gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
 829             gradx(j,i,icg)=gradx(j,i,icg)+duscdiffx(j,i)
 830           enddo
 831         enddo
 832       endif
 833 #ifdef DEBUG
 834       write (iout,*) "gloc before adding corr"
 835       do i=1,4*nres
 836         write (iout,*) i,gloc(i,icg)
 837       enddo
 838 #endif
 839       do i=1,nres-3
 840         gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
 841      &   +wcorr5*g_corr5_loc(i)
 842      &   +wcorr6*g_corr6_loc(i)
 843      &   +wturn4*gel_loc_turn4(i)
 844      &   +wturn3*gel_loc_turn3(i)
 845      &   +wturn6*gel_loc_turn6(i)
 846      &   +wel_loc*gel_loc_loc(i)
 847       enddo
 848 #ifdef DEBUG
 849       write (iout,*) "gloc after adding corr"
 850       do i=1,4*nres
 851         write (iout,*) i,gloc(i,icg)
 852       enddo
 853 #endif
 854 #ifdef MPI
 855       if (nfgtasks.gt.1) then
 856         do j=1,3
 857           do i=1,nres
 858             gradbufc(j,i)=gradc(j,i,icg)
 859             gradbufx(j,i)=gradx(j,i,icg)
 860           enddo
 861         enddo
 862         do i=1,4*nres
 863           glocbuf(i)=gloc(i,icg)
 864         enddo
 865 #ifdef DEBUG
 866       write (iout,*) "gloc_sc before reduce"
 867       do i=1,nres
 868        do j=1,3
 869         write (iout,*) i,j,gloc_sc(j,i,icg)
 870        enddo
 871       enddo
 872 #endif
 873         do i=1,nres
 874          do j=1,3
 875           gloc_scbuf(j,i)=gloc_sc(j,i,icg)
 876          enddo
 877         enddo
 878         time00=MPI_Wtime()
 879         call MPI_Barrier(FG_COMM,IERR)
 880         time_barrier_g=time_barrier_g+MPI_Wtime()-time00
 881         time00=MPI_Wtime()
 882         call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
 883      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 884         call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
 885      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 886         call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
 887      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 888         call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
 889      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 890         time_reduce=time_reduce+MPI_Wtime()-time00
 891 #ifdef DEBUG
 892       write (iout,*) "gloc_sc after reduce"
 893       do i=1,nres
 894        do j=1,3
 895         write (iout,*) i,j,gloc_sc(j,i,icg)
 896        enddo
 897       enddo
 898 #endif
 899 #ifdef DEBUG
 900       write (iout,*) "gloc after reduce"
 901       do i=1,4*nres
 902         write (iout,*) i,gloc(i,icg)
 903       enddo
 904 #endif
 905       endif
 906 #endif
 907       if (gnorm_check) then
 908 c
 909 c Compute the maximum elements of the gradient
 910 c
 911       gvdwc_max=0.0d0
 912       gvdwc_scp_max=0.0d0
 913       gelc_max=0.0d0
 914       gvdwpp_max=0.0d0
 915       gradb_max=0.0d0
 916       ghpbc_max=0.0d0
 917       gradcorr_max=0.0d0
 918       gel_loc_max=0.0d0
 919       gcorr3_turn_max=0.0d0
 920       gcorr4_turn_max=0.0d0
 921       gradcorr5_max=0.0d0
 922       gradcorr6_max=0.0d0
 923       gcorr6_turn_max=0.0d0
 924       gsccorc_max=0.0d0
 925       gscloc_max=0.0d0
 926       gvdwx_max=0.0d0
 927       gradx_scp_max=0.0d0
 928       ghpbx_max=0.0d0
 929       gradxorr_max=0.0d0
 930       gsccorx_max=0.0d0
 931       gsclocx_max=0.0d0
 932       do i=1,nct
 933         gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
 934         if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
 935 #ifdef TSCSC
 936         gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
 937         if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
 938 #endif
 939         gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
 940         if (gvdwc_scp_norm.gt.gvdwc_scp_max)
 941      &   gvdwc_scp_max=gvdwc_scp_norm
 942         gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
 943         if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
 944         gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
 945         if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
 946         gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
 947         if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
 948         ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
 949         if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
 950         gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
 951         if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
 952         gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
 953         if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
 954         gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
 955      &    gcorr3_turn(1,i)))
 956         if (gcorr3_turn_norm.gt.gcorr3_turn_max)
 957      &    gcorr3_turn_max=gcorr3_turn_norm
 958         gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
 959      &    gcorr4_turn(1,i)))
 960         if (gcorr4_turn_norm.gt.gcorr4_turn_max)
 961      &    gcorr4_turn_max=gcorr4_turn_norm
 962         gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
 963         if (gradcorr5_norm.gt.gradcorr5_max)
 964      &    gradcorr5_max=gradcorr5_norm
 965         gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
 966         if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
 967         gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
 968      &    gcorr6_turn(1,i)))
 969         if (gcorr6_turn_norm.gt.gcorr6_turn_max)
 970      &    gcorr6_turn_max=gcorr6_turn_norm
 971         gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
 972         if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
 973         gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
 974         if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
 975         gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
 976         if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
 977 #ifdef TSCSC
 978         gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
 979         if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
 980 #endif
 981         gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
 982         if (gradx_scp_norm.gt.gradx_scp_max)
 983      &    gradx_scp_max=gradx_scp_norm
 984         ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
 985         if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
 986         gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
 987         if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
 988         gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
 989         if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
 990         gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
 991         if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
 992       enddo
 993       if (gradout) then
 994 #ifdef AIX
 995         open(istat,file=statname,position="append")
 996 #else
 997         open(istat,file=statname,access="append")
 998 #endif
 999         write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
1000      &     gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
1001      &     gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
1002      &     gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
1003      &     gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
1004      &     gsccorx_max,gsclocx_max
1005         close(istat)
1006         if (gvdwc_max.gt.1.0d4) then
1007           write (iout,*) "gvdwc gvdwx gradb gradbx"
1008           do i=nnt,nct
1009             write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
1010      &        gradb(j,i),gradbx(j,i),j=1,3)
1011           enddo
1012           call pdbout(0.0d0,'cipiszcze',iout)
1013           call flush(iout)
1014         endif
1015       endif
1016       endif
1017 #ifdef DEBUG
1018       write (iout,*) "gradc gradx gloc"
1019       do i=1,nres
1020         write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
1021      &   i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
1022       enddo
1023 #endif
1024 #ifdef TIMING
1025 #ifdef MPI
1026       time_sumgradient=time_sumgradient+MPI_Wtime()-time01
1027 #else
1028       time_sumgradient=time_sumgradient+tcpu()-time01
1029 #endif
1030 #endif
1031       return
1032       end
1033 c-------------------------------------------------------------------------------
1034       subroutine rescale_weights(t_bath)
1035       implicit real*8 (a-h,o-z)
1036       include 'DIMENSIONS'
1037       include 'COMMON.IOUNITS'
1038       include 'COMMON.FFIELD'
1039       include 'COMMON.SBRIDGE'
1040       double precision kfac /2.4d0/
1041       double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
1042 c      facT=temp0/t_bath
1043 c      facT=2*temp0/(t_bath+temp0)
1044       if (rescale_mode.eq.0) then
1045         facT=1.0d0
1046         facT2=1.0d0
1047         facT3=1.0d0
1048         facT4=1.0d0
1049         facT5=1.0d0
1050       else if (rescale_mode.eq.1) then
1051         facT=kfac/(kfac-1.0d0+t_bath/temp0)
1052         facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
1053         facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
1054         facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
1055         facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
1056       else if (rescale_mode.eq.2) then
1057         x=t_bath/temp0
1058         x2=x*x
1059         x3=x2*x
1060         x4=x3*x
1061         x5=x4*x
1062         facT=licznik/dlog(dexp(x)+dexp(-x))
1063         facT2=licznik/dlog(dexp(x2)+dexp(-x2))
1064         facT3=licznik/dlog(dexp(x3)+dexp(-x3))
1065         facT4=licznik/dlog(dexp(x4)+dexp(-x4))
1066         facT5=licznik/dlog(dexp(x5)+dexp(-x5))
1067       else
1068         write (iout,*) "Wrong RESCALE_MODE",rescale_mode
1069         write (*,*) "Wrong RESCALE_MODE",rescale_mode
1070 #ifdef MPI
1071        call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1072 #endif
1073        stop 555
1074       endif
1075       welec=weights(3)*fact
1076       wcorr=weights(4)*fact3
1077       wcorr5=weights(5)*fact4
1078       wcorr6=weights(6)*fact5
1079       wel_loc=weights(7)*fact2
1080       wturn3=weights(8)*fact2
1081       wturn4=weights(9)*fact3
1082       wturn6=weights(10)*fact5
1083       wtor=weights(13)*fact
1084       wtor_d=weights(14)*fact2
1085       wsccor=weights(21)*fact
1086 #ifdef TSCSC
1087 c      wsct=t_bath/temp0
1088       wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1089 #endif
1090       return
1091       end
1092 C------------------------------------------------------------------------
1093       subroutine enerprint(energia)
1094       implicit real*8 (a-h,o-z)
1095       include 'DIMENSIONS'
1096       include 'COMMON.IOUNITS'
1097       include 'COMMON.FFIELD'
1098       include 'COMMON.SBRIDGE'
1099       include 'COMMON.MD'
1100       double precision energia(0:n_ene)
1101       etot=energia(0)
1102 #ifdef TSCSC
1103       evdw=energia(22)+wsct*energia(23)
1104 #else
1105       evdw=energia(1)
1106 #endif
1107       evdw2=energia(2)
1108 #ifdef SCP14
1109       evdw2=energia(2)+energia(18)
1110 #else
1111       evdw2=energia(2)
1112 #endif
1113       ees=energia(3)
1114 #ifdef SPLITELE
1115       evdw1=energia(16)
1116 #endif
1117       ecorr=energia(4)
1118       ecorr5=energia(5)
1119       ecorr6=energia(6)
1120       eel_loc=energia(7)
1121       eello_turn3=energia(8)
1122       eello_turn4=energia(9)
1123       eello_turn6=energia(10)
1124       ebe=energia(11)
1125       escloc=energia(12)
1126       etors=energia(13)
1127       etors_d=energia(14)
1128       ehpb=energia(15)
1129       edihcnstr=energia(19)
1130       estr=energia(17)
1131       Uconst=energia(20)
1132       esccor=energia(21)
1133       ehomology_constr=energia(24)
1134 C     Bartek
1135       edfadis = energia(25)
1136       edfator = energia(26)
1137       edfanei = energia(27)
1138       edfabet = energia(28)
1139
1140 #ifdef SPLITELE
1141       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1142      &  estr,wbond,ebe,wang,
1143      &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1144      &  ecorr,wcorr,
1145      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1146      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1147      &  edihcnstr,ehomology_constr, ebr*nss,
1148      &  Uconst,edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
1149      &  edfabet,wdfa_beta,etot
1150    10 format (/'Virtual-chain energies:'//
1151      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
1152      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
1153      & 'EES=   ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
1154      & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
1155      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
1156      & 'EBE=   ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
1157      & 'ESC=   ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
1158      & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
1159      & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
1160      & 'EHPB=  ',1pE16.6,' WEIGHT=',1pE16.6,
1161      & ' (SS bridges & dist. cnstr.)'/
1162      & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1163      & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1164      & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1165      & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
1166      & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
1167      & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
1168      & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
1169      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
1170      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1171      & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1172      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1173      & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1174      & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
1175      & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
1176      & 'EDFAN= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA NCa energy)'/
1177      & 'EDFAB= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA Beta energy)'/
1178      & 'ETOT=  ',1pE16.6,' (total)')
1179 #else
1180       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1181      &  estr,wbond,ebe,wang,
1182      &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1183      &  ecorr,wcorr,
1184      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1185      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1186      &  ehomology_constr,ebr*nss,Uconst,edfadis,wdfa_dist,edfator,
1187      &  wdfa_tor,edfanei,wdfa_nei,edfabet,wdfa_beta,
1188      &  etot
1189    10 format (/'Virtual-chain energies:'//
1190      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1191      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1192      & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1193      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1194      & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1195      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1196      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1197      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1198      & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
1199      & ' (SS bridges & dist. cnstr.)'/
1200      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1201      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1202      & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1203      & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1204      & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1205      & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1206      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1207      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1208      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1209      & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1210      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1211      & 'UCONST=',1pE16.6,' (Constraint energy)'/
1212      & 'EDFAD= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA distance energy)'/
1213      & 'EDFAT= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA torsion energy)'/
1214      & 'EDFAN= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA NCa energy)'/
1215      & 'EDFAB= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA Beta energy)'/
1216      & 'ETOT=  ',1pE16.6,' (total)')
1217 #endif
1218       return
1219       end
1220 C-----------------------------------------------------------------------
1221       subroutine elj(evdw,evdw_p,evdw_m)
1222 C
1223 C This subroutine calculates the interaction energy of nonbonded side chains
1224 C assuming the LJ potential of interaction.
1225 C
1226       implicit real*8 (a-h,o-z)
1227       include 'DIMENSIONS'
1228       parameter (accur=1.0d-10)
1229       include 'COMMON.GEO'
1230       include 'COMMON.VAR'
1231       include 'COMMON.LOCAL'
1232       include 'COMMON.CHAIN'
1233       include 'COMMON.DERIV'
1234       include 'COMMON.INTERACT'
1235       include 'COMMON.TORSION'
1236       include 'COMMON.SBRIDGE'
1237       include 'COMMON.NAMES'
1238       include 'COMMON.IOUNITS'
1239       include 'COMMON.CONTACTS'
1240       dimension gg(3)
1241 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1242       evdw=0.0D0
1243       do i=iatsc_s,iatsc_e
1244         itypi=itype(i)
1245         itypi1=itype(i+1)
1246         xi=c(1,nres+i)
1247         yi=c(2,nres+i)
1248         zi=c(3,nres+i)
1249 C Change 12/1/95
1250         num_conti=0
1251 C
1252 C Calculate SC interaction energy.
1253 C
1254         do iint=1,nint_gr(i)
1255 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1256 cd   &                  'iend=',iend(i,iint)
1257           do j=istart(i,iint),iend(i,iint)
1258             itypj=itype(j)
1259             xj=c(1,nres+j)-xi
1260             yj=c(2,nres+j)-yi
1261             zj=c(3,nres+j)-zi
1262 C Change 12/1/95 to calculate four-body interactions
1263             rij=xj*xj+yj*yj+zj*zj
1264             rrij=1.0D0/rij
1265 c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1266             eps0ij=eps(itypi,itypj)
1267             fac=rrij**expon2
1268             e1=fac*fac*aa(itypi,itypj)
1269             e2=fac*bb(itypi,itypj)
1270             evdwij=e1+e2
1271 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1272 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1273 cd          write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1274 cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1275 cd   &        bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1276 cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
1277 #ifdef TSCSC
1278             if (bb(itypi,itypj).gt.0) then
1279                evdw_p=evdw_p+evdwij
1280             else
1281                evdw_m=evdw_m+evdwij
1282             endif
1283 #else
1284             evdw=evdw+evdwij
1285 #endif
1286 C
1287 C Calculate the components of the gradient in DC and X
1288 C
1289             fac=-rrij*(e1+evdwij)
1290             gg(1)=xj*fac
1291             gg(2)=yj*fac
1292             gg(3)=zj*fac
1293 #ifdef TSCSC
1294             if (bb(itypi,itypj).gt.0.0d0) then
1295               do k=1,3
1296                 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1297                 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1298                 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1299                 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1300               enddo
1301             else
1302               do k=1,3
1303                 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1304                 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1305                 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1306                 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1307               enddo
1308             endif
1309 #else
1310             do k=1,3
1311               gvdwx(k,i)=gvdwx(k,i)-gg(k)
1312               gvdwx(k,j)=gvdwx(k,j)+gg(k)
1313               gvdwc(k,i)=gvdwc(k,i)-gg(k)
1314               gvdwc(k,j)=gvdwc(k,j)+gg(k)
1315             enddo
1316 #endif
1317 cgrad            do k=i,j-1
1318 cgrad              do l=1,3
1319 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
1320 cgrad              enddo
1321 cgrad            enddo
1322 C
1323 C 12/1/95, revised on 5/20/97
1324 C
1325 C Calculate the contact function. The ith column of the array JCONT will
1326 C contain the numbers of atoms that make contacts with the atom I (of numbers
1327 C greater than I). The arrays FACONT and GACONT will contain the values of
1328 C the contact function and its derivative.
1329 C
1330 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1331 c           if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1332 C Uncomment next line, if the correlation interactions are contact function only
1333             if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1334               rij=dsqrt(rij)
1335               sigij=sigma(itypi,itypj)
1336               r0ij=rs0(itypi,itypj)
1337 C
1338 C Check whether the SC's are not too far to make a contact.
1339 C
1340               rcut=1.5d0*r0ij
1341               call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1342 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1343 C
1344               if (fcont.gt.0.0D0) then
1345 C If the SC-SC distance if close to sigma, apply spline.
1346 cAdam           call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1347 cAdam &             fcont1,fprimcont1)
1348 cAdam           fcont1=1.0d0-fcont1
1349 cAdam           if (fcont1.gt.0.0d0) then
1350 cAdam             fprimcont=fprimcont*fcont1+fcont*fprimcont1
1351 cAdam             fcont=fcont*fcont1
1352 cAdam           endif
1353 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1354 cga             eps0ij=1.0d0/dsqrt(eps0ij)
1355 cga             do k=1,3
1356 cga               gg(k)=gg(k)*eps0ij
1357 cga             enddo
1358 cga             eps0ij=-evdwij*eps0ij
1359 C Uncomment for AL's type of SC correlation interactions.
1360 cadam           eps0ij=-evdwij
1361                 num_conti=num_conti+1
1362                 jcont(num_conti,i)=j
1363                 facont(num_conti,i)=fcont*eps0ij
1364                 fprimcont=eps0ij*fprimcont/rij
1365                 fcont=expon*fcont
1366 cAdam           gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1367 cAdam           gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1368 cAdam           gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1369 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1370                 gacont(1,num_conti,i)=-fprimcont*xj
1371                 gacont(2,num_conti,i)=-fprimcont*yj
1372                 gacont(3,num_conti,i)=-fprimcont*zj
1373 cd              write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1374 cd              write (iout,'(2i3,3f10.5)')
1375 cd   &           i,j,(gacont(kk,num_conti,i),kk=1,3)
1376               endif
1377             endif
1378           enddo      ! j
1379         enddo        ! iint
1380 C Change 12/1/95
1381         num_cont(i)=num_conti
1382       enddo          ! i
1383       do i=1,nct
1384         do j=1,3
1385           gvdwc(j,i)=expon*gvdwc(j,i)
1386           gvdwx(j,i)=expon*gvdwx(j,i)
1387         enddo
1388       enddo
1389 C******************************************************************************
1390 C
1391 C                              N O T E !!!
1392 C
1393 C To save time, the factor of EXPON has been extracted from ALL components
1394 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1395 C use!
1396 C
1397 C******************************************************************************
1398       return
1399       end
1400 C-----------------------------------------------------------------------------
1401       subroutine eljk(evdw,evdw_p,evdw_m)
1402 C
1403 C This subroutine calculates the interaction energy of nonbonded side chains
1404 C assuming the LJK potential of interaction.
1405 C
1406       implicit real*8 (a-h,o-z)
1407       include 'DIMENSIONS'
1408       include 'COMMON.GEO'
1409       include 'COMMON.VAR'
1410       include 'COMMON.LOCAL'
1411       include 'COMMON.CHAIN'
1412       include 'COMMON.DERIV'
1413       include 'COMMON.INTERACT'
1414       include 'COMMON.IOUNITS'
1415       include 'COMMON.NAMES'
1416       dimension gg(3)
1417       logical scheck
1418 c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1419       evdw=0.0D0
1420       do i=iatsc_s,iatsc_e
1421         itypi=itype(i)
1422         itypi1=itype(i+1)
1423         xi=c(1,nres+i)
1424         yi=c(2,nres+i)
1425         zi=c(3,nres+i)
1426 C
1427 C Calculate SC interaction energy.
1428 C
1429         do iint=1,nint_gr(i)
1430           do j=istart(i,iint),iend(i,iint)
1431             itypj=itype(j)
1432             xj=c(1,nres+j)-xi
1433             yj=c(2,nres+j)-yi
1434             zj=c(3,nres+j)-zi
1435             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1436             fac_augm=rrij**expon
1437             e_augm=augm(itypi,itypj)*fac_augm
1438             r_inv_ij=dsqrt(rrij)
1439             rij=1.0D0/r_inv_ij
1440             r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1441             fac=r_shift_inv**expon
1442             e1=fac*fac*aa(itypi,itypj)
1443             e2=fac*bb(itypi,itypj)
1444             evdwij=e_augm+e1+e2
1445 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1446 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1447 cd          write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1448 cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1449 cd   &        bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1450 cd   &        sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1451 cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
1452 #ifdef TSCSC
1453             if (bb(itypi,itypj).gt.0) then
1454                evdw_p=evdw_p+evdwij
1455             else
1456                evdw_m=evdw_m+evdwij
1457             endif
1458 #else
1459             evdw=evdw+evdwij
1460 #endif
1461 C
1462 C Calculate the components of the gradient in DC and X
1463 C
1464             fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1465             gg(1)=xj*fac
1466             gg(2)=yj*fac
1467             gg(3)=zj*fac
1468 #ifdef TSCSC
1469             if (bb(itypi,itypj).gt.0.0d0) then
1470               do k=1,3
1471                 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1472                 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1473                 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1474                 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1475               enddo
1476             else
1477               do k=1,3
1478                 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1479                 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1480                 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1481                 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1482               enddo
1483             endif
1484 #else
1485             do k=1,3
1486               gvdwx(k,i)=gvdwx(k,i)-gg(k)
1487               gvdwx(k,j)=gvdwx(k,j)+gg(k)
1488               gvdwc(k,i)=gvdwc(k,i)-gg(k)
1489               gvdwc(k,j)=gvdwc(k,j)+gg(k)
1490             enddo
1491 #endif
1492 cgrad            do k=i,j-1
1493 cgrad              do l=1,3
1494 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
1495 cgrad              enddo
1496 cgrad            enddo
1497           enddo      ! j
1498         enddo        ! iint
1499       enddo          ! i
1500       do i=1,nct
1501         do j=1,3
1502           gvdwc(j,i)=expon*gvdwc(j,i)
1503           gvdwx(j,i)=expon*gvdwx(j,i)
1504         enddo
1505       enddo
1506       return
1507       end
1508 C-----------------------------------------------------------------------------
1509       subroutine ebp(evdw,evdw_p,evdw_m)
1510 C
1511 C This subroutine calculates the interaction energy of nonbonded side chains
1512 C assuming the Berne-Pechukas potential of interaction.
1513 C
1514       implicit real*8 (a-h,o-z)
1515       include 'DIMENSIONS'
1516       include 'COMMON.GEO'
1517       include 'COMMON.VAR'
1518       include 'COMMON.LOCAL'
1519       include 'COMMON.CHAIN'
1520       include 'COMMON.DERIV'
1521       include 'COMMON.NAMES'
1522       include 'COMMON.INTERACT'
1523       include 'COMMON.IOUNITS'
1524       include 'COMMON.CALC'
1525       common /srutu/ icall
1526 c     double precision rrsave(maxdim)
1527       logical lprn
1528       evdw=0.0D0
1529 c     print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1530       evdw=0.0D0
1531 c     if (icall.eq.0) then
1532 c       lprn=.true.
1533 c     else
1534         lprn=.false.
1535 c     endif
1536       ind=0
1537       do i=iatsc_s,iatsc_e
1538         itypi=itype(i)
1539         itypi1=itype(i+1)
1540         xi=c(1,nres+i)
1541         yi=c(2,nres+i)
1542         zi=c(3,nres+i)
1543         dxi=dc_norm(1,nres+i)
1544         dyi=dc_norm(2,nres+i)
1545         dzi=dc_norm(3,nres+i)
1546 c        dsci_inv=dsc_inv(itypi)
1547         dsci_inv=vbld_inv(i+nres)
1548 C
1549 C Calculate SC interaction energy.
1550 C
1551         do iint=1,nint_gr(i)
1552           do j=istart(i,iint),iend(i,iint)
1553             ind=ind+1
1554             itypj=itype(j)
1555 c            dscj_inv=dsc_inv(itypj)
1556             dscj_inv=vbld_inv(j+nres)
1557             chi1=chi(itypi,itypj)
1558             chi2=chi(itypj,itypi)
1559             chi12=chi1*chi2
1560             chip1=chip(itypi)
1561             chip2=chip(itypj)
1562             chip12=chip1*chip2
1563             alf1=alp(itypi)
1564             alf2=alp(itypj)
1565             alf12=0.5D0*(alf1+alf2)
1566 C For diagnostics only!!!
1567 c           chi1=0.0D0
1568 c           chi2=0.0D0
1569 c           chi12=0.0D0
1570 c           chip1=0.0D0
1571 c           chip2=0.0D0
1572 c           chip12=0.0D0
1573 c           alf1=0.0D0
1574 c           alf2=0.0D0
1575 c           alf12=0.0D0
1576             xj=c(1,nres+j)-xi
1577             yj=c(2,nres+j)-yi
1578             zj=c(3,nres+j)-zi
1579             dxj=dc_norm(1,nres+j)
1580             dyj=dc_norm(2,nres+j)
1581             dzj=dc_norm(3,nres+j)
1582             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1583 cd          if (icall.eq.0) then
1584 cd            rrsave(ind)=rrij
1585 cd          else
1586 cd            rrij=rrsave(ind)
1587 cd          endif
1588             rij=dsqrt(rrij)
1589 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1590             call sc_angular
1591 C Calculate whole angle-dependent part of epsilon and contributions
1592 C to its derivatives
1593             fac=(rrij*sigsq)**expon2
1594             e1=fac*fac*aa(itypi,itypj)
1595             e2=fac*bb(itypi,itypj)
1596             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1597             eps2der=evdwij*eps3rt
1598             eps3der=evdwij*eps2rt
1599             evdwij=evdwij*eps2rt*eps3rt
1600 #ifdef TSCSC
1601             if (bb(itypi,itypj).gt.0) then
1602                evdw_p=evdw_p+evdwij
1603             else
1604                evdw_m=evdw_m+evdwij
1605             endif
1606 #else
1607             evdw=evdw+evdwij
1608 #endif
1609             if (lprn) then
1610             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1611             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1612 cd            write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1613 cd     &        restyp(itypi),i,restyp(itypj),j,
1614 cd     &        epsi,sigm,chi1,chi2,chip1,chip2,
1615 cd     &        eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1616 cd     &        om1,om2,om12,1.0D0/dsqrt(rrij),
1617 cd     &        evdwij
1618             endif
1619 C Calculate gradient components.
1620             e1=e1*eps1*eps2rt**2*eps3rt**2
1621             fac=-expon*(e1+evdwij)
1622             sigder=fac/sigsq
1623             fac=rrij*fac
1624 C Calculate radial part of the gradient
1625             gg(1)=xj*fac
1626             gg(2)=yj*fac
1627             gg(3)=zj*fac
1628 C Calculate the angular part of the gradient and sum add the contributions
1629 C to the appropriate components of the Cartesian gradient.
1630 #ifdef TSCSC
1631             if (bb(itypi,itypj).gt.0) then
1632                call sc_grad
1633             else
1634                call sc_grad_T
1635             endif
1636 #else
1637             call sc_grad
1638 #endif
1639           enddo      ! j
1640         enddo        ! iint
1641       enddo          ! i
1642 c     stop
1643       return
1644       end
1645 C-----------------------------------------------------------------------------
1646       subroutine egb(evdw,evdw_p,evdw_m)
1647 C
1648 C This subroutine calculates the interaction energy of nonbonded side chains
1649 C assuming the Gay-Berne potential of interaction.
1650 C
1651       implicit real*8 (a-h,o-z)
1652       include 'DIMENSIONS'
1653       include 'COMMON.GEO'
1654       include 'COMMON.VAR'
1655       include 'COMMON.LOCAL'
1656       include 'COMMON.CHAIN'
1657       include 'COMMON.DERIV'
1658       include 'COMMON.NAMES'
1659       include 'COMMON.INTERACT'
1660       include 'COMMON.IOUNITS'
1661       include 'COMMON.CALC'
1662       include 'COMMON.CONTROL'
1663       include 'COMMON.SBRIDGE'
1664       logical lprn
1665       evdw=0.0D0
1666 ccccc      energy_dec=.false.
1667 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1668       evdw=0.0D0
1669       evdw_p=0.0D0
1670       evdw_m=0.0D0
1671       lprn=.false.
1672 c     if (icall.eq.0) lprn=.false.
1673       ind=0
1674       do i=iatsc_s,iatsc_e
1675         itypi=itype(i)
1676         itypi1=itype(i+1)
1677         xi=c(1,nres+i)
1678         yi=c(2,nres+i)
1679         zi=c(3,nres+i)
1680         dxi=dc_norm(1,nres+i)
1681         dyi=dc_norm(2,nres+i)
1682         dzi=dc_norm(3,nres+i)
1683 c        dsci_inv=dsc_inv(itypi)
1684         dsci_inv=vbld_inv(i+nres)
1685 c        write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1686 c        write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1687 C
1688 C Calculate SC interaction energy.
1689 C
1690         do iint=1,nint_gr(i)
1691           do j=istart(i,iint),iend(i,iint)
1692             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1693               call dyn_ssbond_ene(i,j,evdwij)
1694               evdw=evdw+evdwij
1695               if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
1696      &                        'evdw',i,j,evdwij,' ss'
1697             ELSE
1698             ind=ind+1
1699             itypj=itype(j)
1700 c            dscj_inv=dsc_inv(itypj)
1701             dscj_inv=vbld_inv(j+nres)
1702 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1703 c     &       1.0d0/vbld(j+nres)
1704 c            write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1705             sig0ij=sigma(itypi,itypj)
1706             chi1=chi(itypi,itypj)
1707             chi2=chi(itypj,itypi)
1708             chi12=chi1*chi2
1709             chip1=chip(itypi)
1710             chip2=chip(itypj)
1711             chip12=chip1*chip2
1712             alf1=alp(itypi)
1713             alf2=alp(itypj)
1714             alf12=0.5D0*(alf1+alf2)
1715 C For diagnostics only!!!
1716 c           chi1=0.0D0
1717 c           chi2=0.0D0
1718 c           chi12=0.0D0
1719 c           chip1=0.0D0
1720 c           chip2=0.0D0
1721 c           chip12=0.0D0
1722 c           alf1=0.0D0
1723 c           alf2=0.0D0
1724 c           alf12=0.0D0
1725             xj=c(1,nres+j)-xi
1726             yj=c(2,nres+j)-yi
1727             zj=c(3,nres+j)-zi
1728             dxj=dc_norm(1,nres+j)
1729             dyj=dc_norm(2,nres+j)
1730             dzj=dc_norm(3,nres+j)
1731 c            write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1732 c            write (iout,*) "j",j," dc_norm",
1733 c     &       dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1734             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1735             rij=dsqrt(rrij)
1736 C Calculate angle-dependent terms of energy and contributions to their
1737 C derivatives.
1738             call sc_angular
1739             sigsq=1.0D0/sigsq
1740             sig=sig0ij*dsqrt(sigsq)
1741             rij_shift=1.0D0/rij-sig+sig0ij
1742 c for diagnostics; uncomment
1743 c            rij_shift=1.2*sig0ij
1744 C I hate to put IF's in the loops, but here don't have another choice!!!!
1745             if (rij_shift.le.0.0D0) then
1746               evdw=1.0D20
1747 cd              write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1748 cd     &        restyp(itypi),i,restyp(itypj),j,
1749 cd     &        rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1750               return
1751             endif
1752             sigder=-sig*sigsq
1753 c---------------------------------------------------------------
1754             rij_shift=1.0D0/rij_shift
1755             fac=rij_shift**expon
1756             e1=fac*fac*aa(itypi,itypj)
1757             e2=fac*bb(itypi,itypj)
1758             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1759             eps2der=evdwij*eps3rt
1760             eps3der=evdwij*eps2rt
1761 c            write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1762 c     &        " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1763             evdwij=evdwij*eps2rt*eps3rt
1764 #ifdef TSCSC
1765             if (bb(itypi,itypj).gt.0) then
1766                evdw_p=evdw_p+evdwij
1767             else
1768                evdw_m=evdw_m+evdwij
1769             endif
1770 #else
1771             evdw=evdw+evdwij
1772 #endif
1773             if (lprn) then
1774             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1775             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1776             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1777      &        restyp(itypi),i,restyp(itypj),j,
1778      &        epsi,sigm,chi1,chi2,chip1,chip2,
1779      &        eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1780      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1781      &        evdwij
1782             endif
1783
1784             if (energy_dec) then
1785               write (iout,'(a6,2i5,0pf7.3)') 'evdw',i,j,evdwij
1786               call flush(iout)
1787             endif
1788 C Calculate gradient components.
1789             e1=e1*eps1*eps2rt**2*eps3rt**2
1790             fac=-expon*(e1+evdwij)*rij_shift
1791             sigder=fac*sigder
1792             fac=rij*fac
1793 c            fac=0.0d0
1794 C Calculate the radial part of the gradient
1795             gg(1)=xj*fac
1796             gg(2)=yj*fac
1797             gg(3)=zj*fac
1798 C Calculate angular part of the gradient.
1799 #ifdef TSCSC
1800             if (bb(itypi,itypj).gt.0) then
1801                call sc_grad
1802             else
1803                call sc_grad_T
1804             endif
1805 #else
1806             call sc_grad
1807 #endif
1808             ENDIF    ! dyn_ss
1809           enddo      ! j
1810         enddo        ! iint
1811       enddo          ! i
1812 c      write (iout,*) "Number of loop steps in EGB:",ind
1813 cccc      energy_dec=.false.
1814       return
1815       end
1816 C-----------------------------------------------------------------------------
1817       subroutine egbv(evdw,evdw_p,evdw_m)
1818 C
1819 C This subroutine calculates the interaction energy of nonbonded side chains
1820 C assuming the Gay-Berne-Vorobjev potential of interaction.
1821 C
1822       implicit real*8 (a-h,o-z)
1823       include 'DIMENSIONS'
1824       include 'COMMON.GEO'
1825       include 'COMMON.VAR'
1826       include 'COMMON.LOCAL'
1827       include 'COMMON.CHAIN'
1828       include 'COMMON.DERIV'
1829       include 'COMMON.NAMES'
1830       include 'COMMON.INTERACT'
1831       include 'COMMON.IOUNITS'
1832       include 'COMMON.CALC'
1833       common /srutu/ icall
1834       logical lprn
1835       evdw=0.0D0
1836 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1837       evdw=0.0D0
1838       lprn=.false.
1839 c     if (icall.eq.0) lprn=.true.
1840       ind=0
1841       do i=iatsc_s,iatsc_e
1842         itypi=itype(i)
1843         itypi1=itype(i+1)
1844         xi=c(1,nres+i)
1845         yi=c(2,nres+i)
1846         zi=c(3,nres+i)
1847         dxi=dc_norm(1,nres+i)
1848         dyi=dc_norm(2,nres+i)
1849         dzi=dc_norm(3,nres+i)
1850 c        dsci_inv=dsc_inv(itypi)
1851         dsci_inv=vbld_inv(i+nres)
1852 C
1853 C Calculate SC interaction energy.
1854 C
1855         do iint=1,nint_gr(i)
1856           do j=istart(i,iint),iend(i,iint)
1857             ind=ind+1
1858             itypj=itype(j)
1859 c            dscj_inv=dsc_inv(itypj)
1860             dscj_inv=vbld_inv(j+nres)
1861             sig0ij=sigma(itypi,itypj)
1862             r0ij=r0(itypi,itypj)
1863             chi1=chi(itypi,itypj)
1864             chi2=chi(itypj,itypi)
1865             chi12=chi1*chi2
1866             chip1=chip(itypi)
1867             chip2=chip(itypj)
1868             chip12=chip1*chip2
1869             alf1=alp(itypi)
1870             alf2=alp(itypj)
1871             alf12=0.5D0*(alf1+alf2)
1872 C For diagnostics only!!!
1873 c           chi1=0.0D0
1874 c           chi2=0.0D0
1875 c           chi12=0.0D0
1876 c           chip1=0.0D0
1877 c           chip2=0.0D0
1878 c           chip12=0.0D0
1879 c           alf1=0.0D0
1880 c           alf2=0.0D0
1881 c           alf12=0.0D0
1882             xj=c(1,nres+j)-xi
1883             yj=c(2,nres+j)-yi
1884             zj=c(3,nres+j)-zi
1885             dxj=dc_norm(1,nres+j)
1886             dyj=dc_norm(2,nres+j)
1887             dzj=dc_norm(3,nres+j)
1888             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1889             rij=dsqrt(rrij)
1890 C Calculate angle-dependent terms of energy and contributions to their
1891 C derivatives.
1892             call sc_angular
1893             sigsq=1.0D0/sigsq
1894             sig=sig0ij*dsqrt(sigsq)
1895             rij_shift=1.0D0/rij-sig+r0ij
1896 C I hate to put IF's in the loops, but here don't have another choice!!!!
1897             if (rij_shift.le.0.0D0) then
1898               evdw=1.0D20
1899               return
1900             endif
1901             sigder=-sig*sigsq
1902 c---------------------------------------------------------------
1903             rij_shift=1.0D0/rij_shift
1904             fac=rij_shift**expon
1905             e1=fac*fac*aa(itypi,itypj)
1906             e2=fac*bb(itypi,itypj)
1907             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1908             eps2der=evdwij*eps3rt
1909             eps3der=evdwij*eps2rt
1910             fac_augm=rrij**expon
1911             e_augm=augm(itypi,itypj)*fac_augm
1912             evdwij=evdwij*eps2rt*eps3rt
1913 #ifdef TSCSC
1914             if (bb(itypi,itypj).gt.0) then
1915                evdw_p=evdw_p+evdwij+e_augm
1916             else
1917                evdw_m=evdw_m+evdwij+e_augm
1918             endif
1919 #else
1920             evdw=evdw+evdwij+e_augm
1921 #endif
1922             if (lprn) then
1923             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1924             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1925             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1926      &        restyp(itypi),i,restyp(itypj),j,
1927      &        epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1928      &        chi1,chi2,chip1,chip2,
1929      &        eps1,eps2rt**2,eps3rt**2,
1930      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1931      &        evdwij+e_augm
1932             endif
1933 C Calculate gradient components.
1934             e1=e1*eps1*eps2rt**2*eps3rt**2
1935             fac=-expon*(e1+evdwij)*rij_shift
1936             sigder=fac*sigder
1937             fac=rij*fac-2*expon*rrij*e_augm
1938 C Calculate the radial part of the gradient
1939             gg(1)=xj*fac
1940             gg(2)=yj*fac
1941             gg(3)=zj*fac
1942 C Calculate angular part of the gradient.
1943 #ifdef TSCSC
1944             if (bb(itypi,itypj).gt.0) then
1945                call sc_grad
1946             else
1947                call sc_grad_T
1948             endif
1949 #else
1950             call sc_grad
1951 #endif
1952           enddo      ! j
1953         enddo        ! iint
1954       enddo          ! i
1955       end
1956 C-----------------------------------------------------------------------------
1957       subroutine sc_angular
1958 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1959 C om12. Called by ebp, egb, and egbv.
1960       implicit none
1961       include 'COMMON.CALC'
1962       include 'COMMON.IOUNITS'
1963       erij(1)=xj*rij
1964       erij(2)=yj*rij
1965       erij(3)=zj*rij
1966       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1967       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1968       om12=dxi*dxj+dyi*dyj+dzi*dzj
1969       chiom12=chi12*om12
1970 C Calculate eps1(om12) and its derivative in om12
1971       faceps1=1.0D0-om12*chiom12
1972       faceps1_inv=1.0D0/faceps1
1973       eps1=dsqrt(faceps1_inv)
1974 C Following variable is eps1*deps1/dom12
1975       eps1_om12=faceps1_inv*chiom12
1976 c diagnostics only
1977 c      faceps1_inv=om12
1978 c      eps1=om12
1979 c      eps1_om12=1.0d0
1980 c      write (iout,*) "om12",om12," eps1",eps1
1981 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1982 C and om12.
1983       om1om2=om1*om2
1984       chiom1=chi1*om1
1985       chiom2=chi2*om2
1986       facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1987       sigsq=1.0D0-facsig*faceps1_inv
1988       sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1989       sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1990       sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1991 c diagnostics only
1992 c      sigsq=1.0d0
1993 c      sigsq_om1=0.0d0
1994 c      sigsq_om2=0.0d0
1995 c      sigsq_om12=0.0d0
1996 c      write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1997 c      write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1998 c     &    " eps1",eps1
1999 C Calculate eps2 and its derivatives in om1, om2, and om12.
2000       chipom1=chip1*om1
2001       chipom2=chip2*om2
2002       chipom12=chip12*om12
2003       facp=1.0D0-om12*chipom12
2004       facp_inv=1.0D0/facp
2005       facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
2006 c      write (iout,*) "chipom1",chipom1," chipom2",chipom2,
2007 c     &  " chipom12",chipom12," facp",facp," facp_inv",facp_inv
2008 C Following variable is the square root of eps2
2009       eps2rt=1.0D0-facp1*facp_inv
2010 C Following three variables are the derivatives of the square root of eps
2011 C in om1, om2, and om12.
2012       eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
2013       eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
2014       eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
2015 C Evaluate the "asymmetric" factor in the VDW constant, eps3
2016       eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
2017 c      write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
2018 c      write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
2019 c     &  " eps2rt_om12",eps2rt_om12
2020 C Calculate whole angle-dependent part of epsilon and contributions
2021 C to its derivatives
2022       return
2023       end
2024
2025 C----------------------------------------------------------------------------
2026       subroutine sc_grad_T
2027       implicit real*8 (a-h,o-z)
2028       include 'DIMENSIONS'
2029       include 'COMMON.CHAIN'
2030       include 'COMMON.DERIV'
2031       include 'COMMON.CALC'
2032       include 'COMMON.IOUNITS'
2033       double precision dcosom1(3),dcosom2(3)
2034       eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2035       eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2036       eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2037      &     -2.0D0*alf12*eps3der+sigder*sigsq_om12
2038 c diagnostics only
2039 c      eom1=0.0d0
2040 c      eom2=0.0d0
2041 c      eom12=evdwij*eps1_om12
2042 c end diagnostics
2043 c      write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2044 c     &  " sigder",sigder
2045 c      write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2046 c      write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2047       do k=1,3
2048         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2049         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2050       enddo
2051       do k=1,3
2052         gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2053       enddo
2054 c      write (iout,*) "gg",(gg(k),k=1,3)
2055       do k=1,3
2056         gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
2057      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2058      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2059         gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
2060      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2061      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2062 c        write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2063 c     &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2064 c        write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2065 c     &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2066       enddo
2067 C
2068 C Calculate the components of the gradient in DC and X
2069 C
2070 cgrad      do k=i,j-1
2071 cgrad        do l=1,3
2072 cgrad          gvdwc(l,k)=gvdwc(l,k)+gg(l)
2073 cgrad        enddo
2074 cgrad      enddo
2075       do l=1,3
2076         gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
2077         gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
2078       enddo
2079       return
2080       end
2081
2082 C----------------------------------------------------------------------------
2083       subroutine sc_grad
2084       implicit real*8 (a-h,o-z)
2085       include 'DIMENSIONS'
2086       include 'COMMON.CHAIN'
2087       include 'COMMON.DERIV'
2088       include 'COMMON.CALC'
2089       include 'COMMON.IOUNITS'
2090       double precision dcosom1(3),dcosom2(3)
2091       eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2092       eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2093       eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2094      &     -2.0D0*alf12*eps3der+sigder*sigsq_om12
2095 c diagnostics only
2096 c      eom1=0.0d0
2097 c      eom2=0.0d0
2098 c      eom12=evdwij*eps1_om12
2099 c end diagnostics
2100 c      write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2101 c     &  " sigder",sigder
2102 c      write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2103 c      write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2104       do k=1,3
2105         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2106         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2107       enddo
2108       do k=1,3
2109         gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2110       enddo
2111 c      write (iout,*) "gg",(gg(k),k=1,3)
2112       do k=1,3
2113         gvdwx(k,i)=gvdwx(k,i)-gg(k)
2114      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2115      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2116         gvdwx(k,j)=gvdwx(k,j)+gg(k)
2117      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2118      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2119 c        write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2120 c     &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2121 c        write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2122 c     &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2123       enddo
2124 C
2125 C Calculate the components of the gradient in DC and X
2126 C
2127 cgrad      do k=i,j-1
2128 cgrad        do l=1,3
2129 cgrad          gvdwc(l,k)=gvdwc(l,k)+gg(l)
2130 cgrad        enddo
2131 cgrad      enddo
2132       do l=1,3
2133         gvdwc(l,i)=gvdwc(l,i)-gg(l)
2134         gvdwc(l,j)=gvdwc(l,j)+gg(l)
2135       enddo
2136       return
2137       end
2138 C-----------------------------------------------------------------------
2139       subroutine e_softsphere(evdw)
2140 C
2141 C This subroutine calculates the interaction energy of nonbonded side chains
2142 C assuming the LJ potential of interaction.
2143 C
2144       implicit real*8 (a-h,o-z)
2145       include 'DIMENSIONS'
2146       parameter (accur=1.0d-10)
2147       include 'COMMON.GEO'
2148       include 'COMMON.VAR'
2149       include 'COMMON.LOCAL'
2150       include 'COMMON.CHAIN'
2151       include 'COMMON.DERIV'
2152       include 'COMMON.INTERACT'
2153       include 'COMMON.TORSION'
2154       include 'COMMON.SBRIDGE'
2155       include 'COMMON.NAMES'
2156       include 'COMMON.IOUNITS'
2157       include 'COMMON.CONTACTS'
2158       dimension gg(3)
2159 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2160       evdw=0.0D0
2161       do i=iatsc_s,iatsc_e
2162         itypi=itype(i)
2163         itypi1=itype(i+1)
2164         xi=c(1,nres+i)
2165         yi=c(2,nres+i)
2166         zi=c(3,nres+i)
2167 C
2168 C Calculate SC interaction energy.
2169 C
2170         do iint=1,nint_gr(i)
2171 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2172 cd   &                  'iend=',iend(i,iint)
2173           do j=istart(i,iint),iend(i,iint)
2174             itypj=itype(j)
2175             xj=c(1,nres+j)-xi
2176             yj=c(2,nres+j)-yi
2177             zj=c(3,nres+j)-zi
2178             rij=xj*xj+yj*yj+zj*zj
2179 c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2180             r0ij=r0(itypi,itypj)
2181             r0ijsq=r0ij*r0ij
2182 c            print *,i,j,r0ij,dsqrt(rij)
2183             if (rij.lt.r0ijsq) then
2184               evdwij=0.25d0*(rij-r0ijsq)**2
2185               fac=rij-r0ijsq
2186             else
2187               evdwij=0.0d0
2188               fac=0.0d0
2189             endif
2190             evdw=evdw+evdwij
2191 C
2192 C Calculate the components of the gradient in DC and X
2193 C
2194             gg(1)=xj*fac
2195             gg(2)=yj*fac
2196             gg(3)=zj*fac
2197             do k=1,3
2198               gvdwx(k,i)=gvdwx(k,i)-gg(k)
2199               gvdwx(k,j)=gvdwx(k,j)+gg(k)
2200               gvdwc(k,i)=gvdwc(k,i)-gg(k)
2201               gvdwc(k,j)=gvdwc(k,j)+gg(k)
2202             enddo
2203 cgrad            do k=i,j-1
2204 cgrad              do l=1,3
2205 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
2206 cgrad              enddo
2207 cgrad            enddo
2208           enddo ! j
2209         enddo ! iint
2210       enddo ! i
2211       return
2212       end
2213 C--------------------------------------------------------------------------
2214       subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2215      &              eello_turn4)
2216 C
2217 C Soft-sphere potential of p-p interaction
2218 C
2219       implicit real*8 (a-h,o-z)
2220       include 'DIMENSIONS'
2221       include 'COMMON.CONTROL'
2222       include 'COMMON.IOUNITS'
2223       include 'COMMON.GEO'
2224       include 'COMMON.VAR'
2225       include 'COMMON.LOCAL'
2226       include 'COMMON.CHAIN'
2227       include 'COMMON.DERIV'
2228       include 'COMMON.INTERACT'
2229       include 'COMMON.CONTACTS'
2230       include 'COMMON.TORSION'
2231       include 'COMMON.VECTORS'
2232       include 'COMMON.FFIELD'
2233       dimension ggg(3)
2234 cd      write(iout,*) 'In EELEC_soft_sphere'
2235       ees=0.0D0
2236       evdw1=0.0D0
2237       eel_loc=0.0d0
2238       eello_turn3=0.0d0
2239       eello_turn4=0.0d0
2240       ind=0
2241       do i=iatel_s,iatel_e
2242         dxi=dc(1,i)
2243         dyi=dc(2,i)
2244         dzi=dc(3,i)
2245         xmedi=c(1,i)+0.5d0*dxi
2246         ymedi=c(2,i)+0.5d0*dyi
2247         zmedi=c(3,i)+0.5d0*dzi
2248         num_conti=0
2249 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2250         do j=ielstart(i),ielend(i)
2251           ind=ind+1
2252           iteli=itel(i)
2253           itelj=itel(j)
2254           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2255           r0ij=rpp(iteli,itelj)
2256           r0ijsq=r0ij*r0ij
2257           dxj=dc(1,j)
2258           dyj=dc(2,j)
2259           dzj=dc(3,j)
2260           xj=c(1,j)+0.5D0*dxj-xmedi
2261           yj=c(2,j)+0.5D0*dyj-ymedi
2262           zj=c(3,j)+0.5D0*dzj-zmedi
2263           rij=xj*xj+yj*yj+zj*zj
2264           if (rij.lt.r0ijsq) then
2265             evdw1ij=0.25d0*(rij-r0ijsq)**2
2266             fac=rij-r0ijsq
2267           else
2268             evdw1ij=0.0d0
2269             fac=0.0d0
2270           endif
2271           evdw1=evdw1+evdw1ij
2272 C
2273 C Calculate contributions to the Cartesian gradient.
2274 C
2275           ggg(1)=fac*xj
2276           ggg(2)=fac*yj
2277           ggg(3)=fac*zj
2278           do k=1,3
2279             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2280             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2281           enddo
2282 *
2283 * Loop over residues i+1 thru j-1.
2284 *
2285 cgrad          do k=i+1,j-1
2286 cgrad            do l=1,3
2287 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
2288 cgrad            enddo
2289 cgrad          enddo
2290         enddo ! j
2291       enddo   ! i
2292 cgrad      do i=nnt,nct-1
2293 cgrad        do k=1,3
2294 cgrad          gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2295 cgrad        enddo
2296 cgrad        do j=i+1,nct-1
2297 cgrad          do k=1,3
2298 cgrad            gelc(k,i)=gelc(k,i)+gelc(k,j)
2299 cgrad          enddo
2300 cgrad        enddo
2301 cgrad      enddo
2302       return
2303       end
2304 c------------------------------------------------------------------------------
2305       subroutine vec_and_deriv
2306       implicit real*8 (a-h,o-z)
2307       include 'DIMENSIONS'
2308 #ifdef MPI
2309       include 'mpif.h'
2310 #endif
2311       include 'COMMON.IOUNITS'
2312       include 'COMMON.GEO'
2313       include 'COMMON.VAR'
2314       include 'COMMON.LOCAL'
2315       include 'COMMON.CHAIN'
2316       include 'COMMON.VECTORS'
2317       include 'COMMON.SETUP'
2318       include 'COMMON.TIME1'
2319       dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2320 C Compute the local reference systems. For reference system (i), the
2321 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2322 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2323 #ifdef PARVEC
2324       do i=ivec_start,ivec_end
2325 #else
2326       do i=1,nres-1
2327 #endif
2328           if (i.eq.nres-1) then
2329 C Case of the last full residue
2330 C Compute the Z-axis
2331             call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2332             costh=dcos(pi-theta(nres))
2333             fac=1.0d0/dsqrt(1.0d0-costh*costh)
2334             do k=1,3
2335               uz(k,i)=fac*uz(k,i)
2336             enddo
2337 C Compute the derivatives of uz
2338             uzder(1,1,1)= 0.0d0
2339             uzder(2,1,1)=-dc_norm(3,i-1)
2340             uzder(3,1,1)= dc_norm(2,i-1)
2341             uzder(1,2,1)= dc_norm(3,i-1)
2342             uzder(2,2,1)= 0.0d0
2343             uzder(3,2,1)=-dc_norm(1,i-1)
2344             uzder(1,3,1)=-dc_norm(2,i-1)
2345             uzder(2,3,1)= dc_norm(1,i-1)
2346             uzder(3,3,1)= 0.0d0
2347             uzder(1,1,2)= 0.0d0
2348             uzder(2,1,2)= dc_norm(3,i)
2349             uzder(3,1,2)=-dc_norm(2,i)
2350             uzder(1,2,2)=-dc_norm(3,i)
2351             uzder(2,2,2)= 0.0d0
2352             uzder(3,2,2)= dc_norm(1,i)
2353             uzder(1,3,2)= dc_norm(2,i)
2354             uzder(2,3,2)=-dc_norm(1,i)
2355             uzder(3,3,2)= 0.0d0
2356 C Compute the Y-axis
2357             facy=fac
2358             do k=1,3
2359               uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2360             enddo
2361 C Compute the derivatives of uy
2362             do j=1,3
2363               do k=1,3
2364                 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2365      &                        -dc_norm(k,i)*dc_norm(j,i-1)
2366                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2367               enddo
2368               uyder(j,j,1)=uyder(j,j,1)-costh
2369               uyder(j,j,2)=1.0d0+uyder(j,j,2)
2370             enddo
2371             do j=1,2
2372               do k=1,3
2373                 do l=1,3
2374                   uygrad(l,k,j,i)=uyder(l,k,j)
2375                   uzgrad(l,k,j,i)=uzder(l,k,j)
2376                 enddo
2377               enddo
2378             enddo
2379             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2380             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2381             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2382             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2383           else
2384 C Other residues
2385 C Compute the Z-axis
2386             call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2387             costh=dcos(pi-theta(i+2))
2388             fac=1.0d0/dsqrt(1.0d0-costh*costh)
2389             do k=1,3
2390               uz(k,i)=fac*uz(k,i)
2391             enddo
2392 C Compute the derivatives of uz
2393             uzder(1,1,1)= 0.0d0
2394             uzder(2,1,1)=-dc_norm(3,i+1)
2395             uzder(3,1,1)= dc_norm(2,i+1)
2396             uzder(1,2,1)= dc_norm(3,i+1)
2397             uzder(2,2,1)= 0.0d0
2398             uzder(3,2,1)=-dc_norm(1,i+1)
2399             uzder(1,3,1)=-dc_norm(2,i+1)
2400             uzder(2,3,1)= dc_norm(1,i+1)
2401             uzder(3,3,1)= 0.0d0
2402             uzder(1,1,2)= 0.0d0
2403             uzder(2,1,2)= dc_norm(3,i)
2404             uzder(3,1,2)=-dc_norm(2,i)
2405             uzder(1,2,2)=-dc_norm(3,i)
2406             uzder(2,2,2)= 0.0d0
2407             uzder(3,2,2)= dc_norm(1,i)
2408             uzder(1,3,2)= dc_norm(2,i)
2409             uzder(2,3,2)=-dc_norm(1,i)
2410             uzder(3,3,2)= 0.0d0
2411 C Compute the Y-axis
2412             facy=fac
2413             do k=1,3
2414               uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2415             enddo
2416 C Compute the derivatives of uy
2417             do j=1,3
2418               do k=1,3
2419                 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2420      &                        -dc_norm(k,i)*dc_norm(j,i+1)
2421                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2422               enddo
2423               uyder(j,j,1)=uyder(j,j,1)-costh
2424               uyder(j,j,2)=1.0d0+uyder(j,j,2)
2425             enddo
2426             do j=1,2
2427               do k=1,3
2428                 do l=1,3
2429                   uygrad(l,k,j,i)=uyder(l,k,j)
2430                   uzgrad(l,k,j,i)=uzder(l,k,j)
2431                 enddo
2432               enddo
2433             enddo
2434             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2435             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2436             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2437             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2438           endif
2439       enddo
2440       do i=1,nres-1
2441         vbld_inv_temp(1)=vbld_inv(i+1)
2442         if (i.lt.nres-1) then
2443           vbld_inv_temp(2)=vbld_inv(i+2)
2444           else
2445           vbld_inv_temp(2)=vbld_inv(i)
2446           endif
2447         do j=1,2
2448           do k=1,3
2449             do l=1,3
2450               uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2451               uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2452             enddo
2453           enddo
2454         enddo
2455       enddo
2456 #if defined(PARVEC) && defined(MPI)
2457       if (nfgtasks1.gt.1) then
2458         time00=MPI_Wtime()
2459 c        print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2460 c     &   " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2461 c     &   " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2462         call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2463      &   MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2464      &   FG_COMM1,IERR)
2465         call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2466      &   MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2467      &   FG_COMM1,IERR)
2468         call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2469      &   ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2470      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2471         call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2472      &   ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2473      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2474         time_gather=time_gather+MPI_Wtime()-time00
2475       endif
2476 c      if (fg_rank.eq.0) then
2477 c        write (iout,*) "Arrays UY and UZ"
2478 c        do i=1,nres-1
2479 c          write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2480 c     &     (uz(k,i),k=1,3)
2481 c        enddo
2482 c      endif
2483 #endif
2484       return
2485       end
2486 C-----------------------------------------------------------------------------
2487       subroutine check_vecgrad
2488       implicit real*8 (a-h,o-z)
2489       include 'DIMENSIONS'
2490       include 'COMMON.IOUNITS'
2491       include 'COMMON.GEO'
2492       include 'COMMON.VAR'
2493       include 'COMMON.LOCAL'
2494       include 'COMMON.CHAIN'
2495       include 'COMMON.VECTORS'
2496       dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2497       dimension uyt(3,maxres),uzt(3,maxres)
2498       dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2499       double precision delta /1.0d-7/
2500       call vec_and_deriv
2501 cd      do i=1,nres
2502 crc          write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2503 crc          write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2504 crc          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2505 cd          write(iout,'(2i5,2(3f10.5,5x))') i,1,
2506 cd     &     (dc_norm(if90,i),if90=1,3)
2507 cd          write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2508 cd          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2509 cd          write(iout,'(a)')
2510 cd      enddo
2511       do i=1,nres
2512         do j=1,2
2513           do k=1,3
2514             do l=1,3
2515               uygradt(l,k,j,i)=uygrad(l,k,j,i)
2516               uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2517             enddo
2518           enddo
2519         enddo
2520       enddo
2521       call vec_and_deriv
2522       do i=1,nres
2523         do j=1,3
2524           uyt(j,i)=uy(j,i)
2525           uzt(j,i)=uz(j,i)
2526         enddo
2527       enddo
2528       do i=1,nres
2529 cd        write (iout,*) 'i=',i
2530         do k=1,3
2531           erij(k)=dc_norm(k,i)
2532         enddo
2533         do j=1,3
2534           do k=1,3
2535             dc_norm(k,i)=erij(k)
2536           enddo
2537           dc_norm(j,i)=dc_norm(j,i)+delta
2538 c          fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2539 c          do k=1,3
2540 c            dc_norm(k,i)=dc_norm(k,i)/fac
2541 c          enddo
2542 c          write (iout,*) (dc_norm(k,i),k=1,3)
2543 c          write (iout,*) (erij(k),k=1,3)
2544           call vec_and_deriv
2545           do k=1,3
2546             uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2547             uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2548             uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2549             uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2550           enddo
2551 c          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2552 c     &      j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2553 c     &      (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2554         enddo
2555         do k=1,3
2556           dc_norm(k,i)=erij(k)
2557         enddo
2558 cd        do k=1,3
2559 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2560 cd     &      k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2561 cd     &      (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2562 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2563 cd     &      k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2564 cd     &      (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2565 cd          write (iout,'(a)')
2566 cd        enddo
2567       enddo
2568       return
2569       end
2570 C--------------------------------------------------------------------------
2571       subroutine set_matrices
2572       implicit real*8 (a-h,o-z)
2573       include 'DIMENSIONS'
2574 #ifdef MPI
2575       include "mpif.h"
2576       include "COMMON.SETUP"
2577       integer IERR
2578       integer status(MPI_STATUS_SIZE)
2579 #endif
2580       include 'COMMON.IOUNITS'
2581       include 'COMMON.GEO'
2582       include 'COMMON.VAR'
2583       include 'COMMON.LOCAL'
2584       include 'COMMON.CHAIN'
2585       include 'COMMON.DERIV'
2586       include 'COMMON.INTERACT'
2587       include 'COMMON.CONTACTS'
2588       include 'COMMON.TORSION'
2589       include 'COMMON.VECTORS'
2590       include 'COMMON.FFIELD'
2591       double precision auxvec(2),auxmat(2,2)
2592 C
2593 C Compute the virtual-bond-torsional-angle dependent quantities needed
2594 C to calculate the el-loc multibody terms of various order.
2595 C
2596 #ifdef PARMAT
2597       do i=ivec_start+2,ivec_end+2
2598 #else
2599       do i=3,nres+1
2600 #endif
2601         if (i .lt. nres+1) then
2602           sin1=dsin(phi(i))
2603           cos1=dcos(phi(i))
2604           sintab(i-2)=sin1
2605           costab(i-2)=cos1
2606           obrot(1,i-2)=cos1
2607           obrot(2,i-2)=sin1
2608           sin2=dsin(2*phi(i))
2609           cos2=dcos(2*phi(i))
2610           sintab2(i-2)=sin2
2611           costab2(i-2)=cos2
2612           obrot2(1,i-2)=cos2
2613           obrot2(2,i-2)=sin2
2614           Ug(1,1,i-2)=-cos1
2615           Ug(1,2,i-2)=-sin1
2616           Ug(2,1,i-2)=-sin1
2617           Ug(2,2,i-2)= cos1
2618           Ug2(1,1,i-2)=-cos2
2619           Ug2(1,2,i-2)=-sin2
2620           Ug2(2,1,i-2)=-sin2
2621           Ug2(2,2,i-2)= cos2
2622         else
2623           costab(i-2)=1.0d0
2624           sintab(i-2)=0.0d0
2625           obrot(1,i-2)=1.0d0
2626           obrot(2,i-2)=0.0d0
2627           obrot2(1,i-2)=0.0d0
2628           obrot2(2,i-2)=0.0d0
2629           Ug(1,1,i-2)=1.0d0
2630           Ug(1,2,i-2)=0.0d0
2631           Ug(2,1,i-2)=0.0d0
2632           Ug(2,2,i-2)=1.0d0
2633           Ug2(1,1,i-2)=0.0d0
2634           Ug2(1,2,i-2)=0.0d0
2635           Ug2(2,1,i-2)=0.0d0
2636           Ug2(2,2,i-2)=0.0d0
2637         endif
2638         if (i .gt. 3 .and. i .lt. nres+1) then
2639           obrot_der(1,i-2)=-sin1
2640           obrot_der(2,i-2)= cos1
2641           Ugder(1,1,i-2)= sin1
2642           Ugder(1,2,i-2)=-cos1
2643           Ugder(2,1,i-2)=-cos1
2644           Ugder(2,2,i-2)=-sin1
2645           dwacos2=cos2+cos2
2646           dwasin2=sin2+sin2
2647           obrot2_der(1,i-2)=-dwasin2
2648           obrot2_der(2,i-2)= dwacos2
2649           Ug2der(1,1,i-2)= dwasin2
2650           Ug2der(1,2,i-2)=-dwacos2
2651           Ug2der(2,1,i-2)=-dwacos2
2652           Ug2der(2,2,i-2)=-dwasin2
2653         else
2654           obrot_der(1,i-2)=0.0d0
2655           obrot_der(2,i-2)=0.0d0
2656           Ugder(1,1,i-2)=0.0d0
2657           Ugder(1,2,i-2)=0.0d0
2658           Ugder(2,1,i-2)=0.0d0
2659           Ugder(2,2,i-2)=0.0d0
2660           obrot2_der(1,i-2)=0.0d0
2661           obrot2_der(2,i-2)=0.0d0
2662           Ug2der(1,1,i-2)=0.0d0
2663           Ug2der(1,2,i-2)=0.0d0
2664           Ug2der(2,1,i-2)=0.0d0
2665           Ug2der(2,2,i-2)=0.0d0
2666         endif
2667 c        if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2668         if (i.gt. nnt+2 .and. i.lt.nct+2) then
2669           iti = itortyp(itype(i-2))
2670         else
2671           iti=ntortyp+1
2672         endif
2673 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2674         if (i.gt. nnt+1 .and. i.lt.nct+1) then
2675           iti1 = itortyp(itype(i-1))
2676         else
2677           iti1=ntortyp+1
2678         endif
2679 cd        write (iout,*) '*******i',i,' iti1',iti
2680 cd        write (iout,*) 'b1',b1(:,iti)
2681 cd        write (iout,*) 'b2',b2(:,iti)
2682 cd        write (iout,*) 'Ug',Ug(:,:,i-2)
2683 c        if (i .gt. iatel_s+2) then
2684         if (i .gt. nnt+2) then
2685           call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2686           call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2687           if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2688      &    then
2689           call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2690           call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2691           call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2692           call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2693           call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2694           endif
2695         else
2696           do k=1,2
2697             Ub2(k,i-2)=0.0d0
2698             Ctobr(k,i-2)=0.0d0
2699             Dtobr2(k,i-2)=0.0d0
2700             do l=1,2
2701               EUg(l,k,i-2)=0.0d0
2702               CUg(l,k,i-2)=0.0d0
2703               DUg(l,k,i-2)=0.0d0
2704               DtUg2(l,k,i-2)=0.0d0
2705             enddo
2706           enddo
2707         endif
2708         call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2709         call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2710         do k=1,2
2711           muder(k,i-2)=Ub2der(k,i-2)
2712         enddo
2713 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2714         if (i.gt. nnt+1 .and. i.lt.nct+1) then
2715           iti1 = itortyp(itype(i-1))
2716         else
2717           iti1=ntortyp+1
2718         endif
2719         do k=1,2
2720           mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2721         enddo
2722 cd        write (iout,*) 'mu ',mu(:,i-2)
2723 cd        write (iout,*) 'mu1',mu1(:,i-2)
2724 cd        write (iout,*) 'mu2',mu2(:,i-2)
2725         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2726      &  then
2727         call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2728         call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2729         call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2730         call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2731         call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2732 C Vectors and matrices dependent on a single virtual-bond dihedral.
2733         call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2734         call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2735         call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2736         call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2737         call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2738         call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2739         call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2740         call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2741         call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2742         endif
2743       enddo
2744 C Matrices dependent on two consecutive virtual-bond dihedrals.
2745 C The order of matrices is from left to right.
2746       if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2747      &then
2748 c      do i=max0(ivec_start,2),ivec_end
2749       do i=2,nres-1
2750         call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2751         call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2752         call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2753         call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2754         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2755         call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2756         call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2757         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2758       enddo
2759       endif
2760 #if defined(MPI) && defined(PARMAT)
2761 #ifdef DEBUG
2762 c      if (fg_rank.eq.0) then
2763         write (iout,*) "Arrays UG and UGDER before GATHER"
2764         do i=1,nres-1
2765           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2766      &     ((ug(l,k,i),l=1,2),k=1,2),
2767      &     ((ugder(l,k,i),l=1,2),k=1,2)
2768         enddo
2769         write (iout,*) "Arrays UG2 and UG2DER"
2770         do i=1,nres-1
2771           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2772      &     ((ug2(l,k,i),l=1,2),k=1,2),
2773      &     ((ug2der(l,k,i),l=1,2),k=1,2)
2774         enddo
2775         write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2776         do i=1,nres-1
2777           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2778      &     (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2779      &     (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2780         enddo
2781         write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2782         do i=1,nres-1
2783           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2784      &     costab(i),sintab(i),costab2(i),sintab2(i)
2785         enddo
2786         write (iout,*) "Array MUDER"
2787         do i=1,nres-1
2788           write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2789         enddo
2790 c      endif
2791 #endif
2792       if (nfgtasks.gt.1) then
2793         time00=MPI_Wtime()
2794 c        write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2795 c     &   " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2796 c     &   " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2797 #ifdef MATGATHER
2798         call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2799      &   MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2800      &   FG_COMM1,IERR)
2801         call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2802      &   MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2803      &   FG_COMM1,IERR)
2804         call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2805      &   MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2806      &   FG_COMM1,IERR)
2807         call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2808      &   MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2809      &   FG_COMM1,IERR)
2810         call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2811      &   MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2812      &   FG_COMM1,IERR)
2813         call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2814      &   MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2815      &   FG_COMM1,IERR)
2816         call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2817      &   MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2818      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2819         call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2820      &   MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2821      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2822         call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2823      &   MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2824      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2825         call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2826      &   MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2827      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2828         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2829      &  then
2830         call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2831      &   MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2832      &   FG_COMM1,IERR)
2833         call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2834      &   MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2835      &   FG_COMM1,IERR)
2836         call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2837      &   MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2838      &   FG_COMM1,IERR)
2839        call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2840      &   MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2841      &   FG_COMM1,IERR)
2842         call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2843      &   MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2844      &   FG_COMM1,IERR)
2845         call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2846      &   ivec_count(fg_rank1),
2847      &   MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2848      &   FG_COMM1,IERR)
2849         call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2850      &   MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2851      &   FG_COMM1,IERR)
2852         call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2853      &   MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2854      &   FG_COMM1,IERR)
2855         call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2856      &   MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2857      &   FG_COMM1,IERR)
2858         call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2859      &   MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2860      &   FG_COMM1,IERR)
2861         call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2862      &   MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2863      &   FG_COMM1,IERR)
2864         call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2865      &   MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2866      &   FG_COMM1,IERR)
2867         call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2868      &   MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2869      &   FG_COMM1,IERR)
2870         call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2871      &   ivec_count(fg_rank1),
2872      &   MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2873      &   FG_COMM1,IERR)
2874         call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2875      &   MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2876      &   FG_COMM1,IERR)
2877        call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2878      &   MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2879      &   FG_COMM1,IERR)
2880         call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2881      &   MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2882      &   FG_COMM1,IERR)
2883        call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2884      &   MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2885      &   FG_COMM1,IERR)
2886         call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2887      &   ivec_count(fg_rank1),
2888      &   MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2889      &   FG_COMM1,IERR)
2890         call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2891      &   ivec_count(fg_rank1),
2892      &   MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2893      &   FG_COMM1,IERR)
2894         call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2895      &   ivec_count(fg_rank1),
2896      &   MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2897      &   MPI_MAT2,FG_COMM1,IERR)
2898         call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2899      &   ivec_count(fg_rank1),
2900      &   MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2901      &   MPI_MAT2,FG_COMM1,IERR)
2902         endif
2903 #else
2904 c Passes matrix info through the ring
2905       isend=fg_rank1
2906       irecv=fg_rank1-1
2907       if (irecv.lt.0) irecv=nfgtasks1-1
2908       iprev=irecv
2909       inext=fg_rank1+1
2910       if (inext.ge.nfgtasks1) inext=0
2911       do i=1,nfgtasks1-1
2912 c        write (iout,*) "isend",isend," irecv",irecv
2913 c        call flush(iout)
2914         lensend=lentyp(isend)
2915         lenrecv=lentyp(irecv)
2916 c        write (iout,*) "lensend",lensend," lenrecv",lenrecv
2917 c        call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2918 c     &   MPI_ROTAT1(lensend),inext,2200+isend,
2919 c     &   ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2920 c     &   iprev,2200+irecv,FG_COMM,status,IERR)
2921 c        write (iout,*) "Gather ROTAT1"
2922 c        call flush(iout)
2923 c        call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2924 c     &   MPI_ROTAT2(lensend),inext,3300+isend,
2925 c     &   obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2926 c     &   iprev,3300+irecv,FG_COMM,status,IERR)
2927 c        write (iout,*) "Gather ROTAT2"
2928 c        call flush(iout)
2929         call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2930      &   MPI_ROTAT_OLD(lensend),inext,4400+isend,
2931      &   costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2932      &   iprev,4400+irecv,FG_COMM,status,IERR)
2933 c        write (iout,*) "Gather ROTAT_OLD"
2934 c        call flush(iout)
2935         call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2936      &   MPI_PRECOMP11(lensend),inext,5500+isend,
2937      &   mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2938      &   iprev,5500+irecv,FG_COMM,status,IERR)
2939 c        write (iout,*) "Gather PRECOMP11"
2940 c        call flush(iout)
2941         call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2942      &   MPI_PRECOMP12(lensend),inext,6600+isend,
2943      &   Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2944      &   iprev,6600+irecv,FG_COMM,status,IERR)
2945 c        write (iout,*) "Gather PRECOMP12"
2946 c        call flush(iout)
2947         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2948      &  then
2949         call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2950      &   MPI_ROTAT2(lensend),inext,7700+isend,
2951      &   ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2952      &   iprev,7700+irecv,FG_COMM,status,IERR)
2953 c        write (iout,*) "Gather PRECOMP21"
2954 c        call flush(iout)
2955         call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2956      &   MPI_PRECOMP22(lensend),inext,8800+isend,
2957      &   EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2958      &   iprev,8800+irecv,FG_COMM,status,IERR)
2959 c        write (iout,*) "Gather PRECOMP22"
2960 c        call flush(iout)
2961         call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2962      &   MPI_PRECOMP23(lensend),inext,9900+isend,
2963      &   Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2964      &   MPI_PRECOMP23(lenrecv),
2965      &   iprev,9900+irecv,FG_COMM,status,IERR)
2966 c        write (iout,*) "Gather PRECOMP23"
2967 c        call flush(iout)
2968         endif
2969         isend=irecv
2970         irecv=irecv-1
2971         if (irecv.lt.0) irecv=nfgtasks1-1
2972       enddo
2973 #endif
2974         time_gather=time_gather+MPI_Wtime()-time00
2975       endif
2976 #ifdef DEBUG
2977 c      if (fg_rank.eq.0) then
2978         write (iout,*) "Arrays UG and UGDER"
2979         do i=1,nres-1
2980           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2981      &     ((ug(l,k,i),l=1,2),k=1,2),
2982      &     ((ugder(l,k,i),l=1,2),k=1,2)
2983         enddo
2984         write (iout,*) "Arrays UG2 and UG2DER"
2985         do i=1,nres-1
2986           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2987      &     ((ug2(l,k,i),l=1,2),k=1,2),
2988      &     ((ug2der(l,k,i),l=1,2),k=1,2)
2989         enddo
2990         write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2991         do i=1,nres-1
2992           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2993      &     (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2994      &     (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2995         enddo
2996         write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2997         do i=1,nres-1
2998           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2999      &     costab(i),sintab(i),costab2(i),sintab2(i)
3000         enddo
3001         write (iout,*) "Array MUDER"
3002         do i=1,nres-1
3003           write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
3004         enddo
3005 c      endif
3006 #endif
3007 #endif
3008 cd      do i=1,nres
3009 cd        iti = itortyp(itype(i))
3010 cd        write (iout,*) i
3011 cd        do j=1,2
3012 cd        write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
3013 cd     &  (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
3014 cd        enddo
3015 cd      enddo
3016       return
3017       end
3018 C--------------------------------------------------------------------------
3019       subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
3020 C
3021 C This subroutine calculates the average interaction energy and its gradient
3022 C in the virtual-bond vectors between non-adjacent peptide groups, based on
3023 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
3024 C The potential depends both on the distance of peptide-group centers and on
3025 C the orientation of the CA-CA virtual bonds.
3026 C
3027       implicit real*8 (a-h,o-z)
3028 #ifdef MPI
3029       include 'mpif.h'
3030 #endif
3031       include 'DIMENSIONS'
3032       include 'COMMON.CONTROL'
3033       include 'COMMON.SETUP'
3034       include 'COMMON.IOUNITS'
3035       include 'COMMON.GEO'
3036       include 'COMMON.VAR'
3037       include 'COMMON.LOCAL'
3038       include 'COMMON.CHAIN'
3039       include 'COMMON.DERIV'
3040       include 'COMMON.INTERACT'
3041       include 'COMMON.CONTACTS'
3042       include 'COMMON.TORSION'
3043       include 'COMMON.VECTORS'
3044       include 'COMMON.FFIELD'
3045       include 'COMMON.TIME1'
3046       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3047      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3048       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3049      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3050       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3051      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3052      &    num_conti,j1,j2
3053 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3054 #ifdef MOMENT
3055       double precision scal_el /1.0d0/
3056 #else
3057       double precision scal_el /0.5d0/
3058 #endif
3059 C 12/13/98
3060 C 13-go grudnia roku pamietnego...
3061       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3062      &                   0.0d0,1.0d0,0.0d0,
3063      &                   0.0d0,0.0d0,1.0d0/
3064 cd      write(iout,*) 'In EELEC'
3065 cd      do i=1,nloctyp
3066 cd        write(iout,*) 'Type',i
3067 cd        write(iout,*) 'B1',B1(:,i)
3068 cd        write(iout,*) 'B2',B2(:,i)
3069 cd        write(iout,*) 'CC',CC(:,:,i)
3070 cd        write(iout,*) 'DD',DD(:,:,i)
3071 cd        write(iout,*) 'EE',EE(:,:,i)
3072 cd      enddo
3073 cd      call check_vecgrad
3074 cd      stop
3075       if (icheckgrad.eq.1) then
3076         do i=1,nres-1
3077           fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
3078           do k=1,3
3079             dc_norm(k,i)=dc(k,i)*fac
3080           enddo
3081 c          write (iout,*) 'i',i,' fac',fac
3082         enddo
3083       endif
3084       if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3085      &    .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
3086      &    wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
3087 c        call vec_and_deriv
3088 #ifdef TIMING
3089         time01=MPI_Wtime()
3090 #endif
3091         call set_matrices
3092 #ifdef TIMING
3093         time_mat=time_mat+MPI_Wtime()-time01
3094 #endif
3095       endif
3096 cd      do i=1,nres-1
3097 cd        write (iout,*) 'i=',i
3098 cd        do k=1,3
3099 cd        write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
3100 cd        enddo
3101 cd        do k=1,3
3102 cd          write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
3103 cd     &     uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3104 cd        enddo
3105 cd      enddo
3106       t_eelecij=0.0d0
3107       ees=0.0D0
3108       evdw1=0.0D0
3109       eel_loc=0.0d0
3110       eello_turn3=0.0d0
3111       eello_turn4=0.0d0
3112       ind=0
3113       do i=1,nres
3114         num_cont_hb(i)=0
3115       enddo
3116 cd      print '(a)','Enter EELEC'
3117 cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3118       do i=1,nres
3119         gel_loc_loc(i)=0.0d0
3120         gcorr_loc(i)=0.0d0
3121       enddo
3122 c
3123 c
3124 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3125 C
3126 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3127 C
3128       do i=iturn3_start,iturn3_end
3129         dxi=dc(1,i)
3130         dyi=dc(2,i)
3131         dzi=dc(3,i)
3132         dx_normi=dc_norm(1,i)
3133         dy_normi=dc_norm(2,i)
3134         dz_normi=dc_norm(3,i)
3135         xmedi=c(1,i)+0.5d0*dxi
3136         ymedi=c(2,i)+0.5d0*dyi
3137         zmedi=c(3,i)+0.5d0*dzi
3138         num_conti=0
3139         call eelecij(i,i+2,ees,evdw1,eel_loc)
3140         if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3141         num_cont_hb(i)=num_conti
3142       enddo
3143       do i=iturn4_start,iturn4_end
3144         dxi=dc(1,i)
3145         dyi=dc(2,i)
3146         dzi=dc(3,i)
3147         dx_normi=dc_norm(1,i)
3148         dy_normi=dc_norm(2,i)
3149         dz_normi=dc_norm(3,i)
3150         xmedi=c(1,i)+0.5d0*dxi
3151         ymedi=c(2,i)+0.5d0*dyi
3152         zmedi=c(3,i)+0.5d0*dzi
3153         num_conti=num_cont_hb(i)
3154         call eelecij(i,i+3,ees,evdw1,eel_loc)
3155         if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3156         num_cont_hb(i)=num_conti
3157       enddo   ! i
3158 c
3159 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3160 c
3161       do i=iatel_s,iatel_e
3162         dxi=dc(1,i)
3163         dyi=dc(2,i)
3164         dzi=dc(3,i)
3165         dx_normi=dc_norm(1,i)
3166         dy_normi=dc_norm(2,i)
3167         dz_normi=dc_norm(3,i)
3168         xmedi=c(1,i)+0.5d0*dxi
3169         ymedi=c(2,i)+0.5d0*dyi
3170         zmedi=c(3,i)+0.5d0*dzi
3171 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3172         num_conti=num_cont_hb(i)
3173         do j=ielstart(i),ielend(i)
3174           call eelecij(i,j,ees,evdw1,eel_loc)
3175         enddo ! j
3176         num_cont_hb(i)=num_conti
3177       enddo   ! i
3178 c      write (iout,*) "Number of loop steps in EELEC:",ind
3179 cd      do i=1,nres
3180 cd        write (iout,'(i3,3f10.5,5x,3f10.5)')
3181 cd     &     i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3182 cd      enddo
3183 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3184 ccc      eel_loc=eel_loc+eello_turn3
3185 cd      print *,"Processor",fg_rank," t_eelecij",t_eelecij
3186       return
3187       end
3188 C-------------------------------------------------------------------------------
3189       subroutine eelecij(i,j,ees,evdw1,eel_loc)
3190       implicit real*8 (a-h,o-z)
3191       include 'DIMENSIONS'
3192 #ifdef MPI
3193       include "mpif.h"
3194 #endif
3195       include 'COMMON.CONTROL'
3196       include 'COMMON.IOUNITS'
3197       include 'COMMON.GEO'
3198       include 'COMMON.VAR'
3199       include 'COMMON.LOCAL'
3200       include 'COMMON.CHAIN'
3201       include 'COMMON.DERIV'
3202       include 'COMMON.INTERACT'
3203       include 'COMMON.CONTACTS'
3204       include 'COMMON.TORSION'
3205       include 'COMMON.VECTORS'
3206       include 'COMMON.FFIELD'
3207       include 'COMMON.TIME1'
3208       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3209      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3210       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3211      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3212       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3213      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3214      &    num_conti,j1,j2
3215 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3216 #ifdef MOMENT
3217       double precision scal_el /1.0d0/
3218 #else
3219       double precision scal_el /0.5d0/
3220 #endif
3221 C 12/13/98
3222 C 13-go grudnia roku pamietnego...
3223       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3224      &                   0.0d0,1.0d0,0.0d0,
3225      &                   0.0d0,0.0d0,1.0d0/
3226 c          time00=MPI_Wtime()
3227 cd      write (iout,*) "eelecij",i,j
3228 c          ind=ind+1
3229           iteli=itel(i)
3230           itelj=itel(j)
3231           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3232           aaa=app(iteli,itelj)
3233           bbb=bpp(iteli,itelj)
3234           ael6i=ael6(iteli,itelj)
3235           ael3i=ael3(iteli,itelj)
3236           dxj=dc(1,j)
3237           dyj=dc(2,j)
3238           dzj=dc(3,j)
3239           dx_normj=dc_norm(1,j)
3240           dy_normj=dc_norm(2,j)
3241           dz_normj=dc_norm(3,j)
3242           xj=c(1,j)+0.5D0*dxj-xmedi
3243           yj=c(2,j)+0.5D0*dyj-ymedi
3244           zj=c(3,j)+0.5D0*dzj-zmedi
3245           rij=xj*xj+yj*yj+zj*zj
3246           rrmij=1.0D0/rij
3247           rij=dsqrt(rij)
3248           rmij=1.0D0/rij
3249           r3ij=rrmij*rmij
3250           r6ij=r3ij*r3ij
3251           cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3252           cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3253           cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3254           fac=cosa-3.0D0*cosb*cosg
3255           ev1=aaa*r6ij*r6ij
3256 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3257           if (j.eq.i+2) ev1=scal_el*ev1
3258           ev2=bbb*r6ij
3259           fac3=ael6i*r6ij
3260           fac4=ael3i*r3ij
3261           evdwij=ev1+ev2
3262           el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3263           el2=fac4*fac
3264           eesij=el1+el2
3265 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3266           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3267           ees=ees+eesij
3268           evdw1=evdw1+evdwij
3269 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3270 cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3271 cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
3272 cd     &      xmedi,ymedi,zmedi,xj,yj,zj
3273
3274           if (energy_dec) then
3275               write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3276               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3277           endif
3278
3279 C
3280 C Calculate contributions to the Cartesian gradient.
3281 C
3282 #ifdef SPLITELE
3283           facvdw=-6*rrmij*(ev1+evdwij)
3284           facel=-3*rrmij*(el1+eesij)
3285           fac1=fac
3286           erij(1)=xj*rmij
3287           erij(2)=yj*rmij
3288           erij(3)=zj*rmij
3289 *
3290 * Radial derivatives. First process both termini of the fragment (i,j)
3291 *
3292           ggg(1)=facel*xj
3293           ggg(2)=facel*yj
3294           ggg(3)=facel*zj
3295 c          do k=1,3
3296 c            ghalf=0.5D0*ggg(k)
3297 c            gelc(k,i)=gelc(k,i)+ghalf
3298 c            gelc(k,j)=gelc(k,j)+ghalf
3299 c          enddo
3300 c 9/28/08 AL Gradient compotents will be summed only at the end
3301           do k=1,3
3302             gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3303             gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3304           enddo
3305 *
3306 * Loop over residues i+1 thru j-1.
3307 *
3308 cgrad          do k=i+1,j-1
3309 cgrad            do l=1,3
3310 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3311 cgrad            enddo
3312 cgrad          enddo
3313           ggg(1)=facvdw*xj
3314           ggg(2)=facvdw*yj
3315           ggg(3)=facvdw*zj
3316 c          do k=1,3
3317 c            ghalf=0.5D0*ggg(k)
3318 c            gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3319 c            gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3320 c          enddo
3321 c 9/28/08 AL Gradient compotents will be summed only at the end
3322           do k=1,3
3323             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3324             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3325           enddo
3326 *
3327 * Loop over residues i+1 thru j-1.
3328 *
3329 cgrad          do k=i+1,j-1
3330 cgrad            do l=1,3
3331 cgrad              gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3332 cgrad            enddo
3333 cgrad          enddo
3334 #else
3335           facvdw=ev1+evdwij
3336           facel=el1+eesij
3337           fac1=fac
3338           fac=-3*rrmij*(facvdw+facvdw+facel)
3339           erij(1)=xj*rmij
3340           erij(2)=yj*rmij
3341           erij(3)=zj*rmij
3342 *
3343 * Radial derivatives. First process both termini of the fragment (i,j)
3344 *
3345           ggg(1)=fac*xj
3346           ggg(2)=fac*yj
3347           ggg(3)=fac*zj
3348 c          do k=1,3
3349 c            ghalf=0.5D0*ggg(k)
3350 c            gelc(k,i)=gelc(k,i)+ghalf
3351 c            gelc(k,j)=gelc(k,j)+ghalf
3352 c          enddo
3353 c 9/28/08 AL Gradient compotents will be summed only at the end
3354           do k=1,3
3355             gelc_long(k,j)=gelc(k,j)+ggg(k)
3356             gelc_long(k,i)=gelc(k,i)-ggg(k)
3357           enddo
3358 *
3359 * Loop over residues i+1 thru j-1.
3360 *
3361 cgrad          do k=i+1,j-1
3362 cgrad            do l=1,3
3363 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3364 cgrad            enddo
3365 cgrad          enddo
3366 c 9/28/08 AL Gradient compotents will be summed only at the end
3367           ggg(1)=facvdw*xj
3368           ggg(2)=facvdw*yj
3369           ggg(3)=facvdw*zj
3370           do k=1,3
3371             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3372             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3373           enddo
3374 #endif
3375 *
3376 * Angular part
3377 *
3378           ecosa=2.0D0*fac3*fac1+fac4
3379           fac4=-3.0D0*fac4
3380           fac3=-6.0D0*fac3
3381           ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3382           ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3383           do k=1,3
3384             dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3385             dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3386           enddo
3387 cd        print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3388 cd   &          (dcosg(k),k=1,3)
3389           do k=1,3
3390             ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3391           enddo
3392 c          do k=1,3
3393 c            ghalf=0.5D0*ggg(k)
3394 c            gelc(k,i)=gelc(k,i)+ghalf
3395 c     &               +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3396 c     &               + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3397 c            gelc(k,j)=gelc(k,j)+ghalf
3398 c     &               +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3399 c     &               + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3400 c          enddo
3401 cgrad          do k=i+1,j-1
3402 cgrad            do l=1,3
3403 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3404 cgrad            enddo
3405 cgrad          enddo
3406           do k=1,3
3407             gelc(k,i)=gelc(k,i)
3408      &               +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3409      &               + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3410             gelc(k,j)=gelc(k,j)
3411      &               +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3412      &               + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3413             gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3414             gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3415           enddo
3416           IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3417      &        .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3418      &        .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3419 C
3420 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3421 C   energy of a peptide unit is assumed in the form of a second-order
3422 C   Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3423 C   Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3424 C   are computed for EVERY pair of non-contiguous peptide groups.
3425 C
3426           if (j.lt.nres-1) then
3427             j1=j+1
3428             j2=j-1
3429           else
3430             j1=j-1
3431             j2=j-2
3432           endif
3433           kkk=0
3434           do k=1,2
3435             do l=1,2
3436               kkk=kkk+1
3437               muij(kkk)=mu(k,i)*mu(l,j)
3438             enddo
3439           enddo
3440 cd         write (iout,*) 'EELEC: i',i,' j',j
3441 cd          write (iout,*) 'j',j,' j1',j1,' j2',j2
3442 cd          write(iout,*) 'muij',muij
3443           ury=scalar(uy(1,i),erij)
3444           urz=scalar(uz(1,i),erij)
3445           vry=scalar(uy(1,j),erij)
3446           vrz=scalar(uz(1,j),erij)
3447           a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3448           a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3449           a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3450           a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3451           fac=dsqrt(-ael6i)*r3ij
3452           a22=a22*fac
3453           a23=a23*fac
3454           a32=a32*fac
3455           a33=a33*fac
3456 cd          write (iout,'(4i5,4f10.5)')
3457 cd     &     i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3458 cd          write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3459 cd          write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3460 cd     &      uy(:,j),uz(:,j)
3461 cd          write (iout,'(4f10.5)')
3462 cd     &      scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3463 cd     &      scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3464 cd          write (iout,'(4f10.5)') ury,urz,vry,vrz
3465 cd           write (iout,'(9f10.5/)')
3466 cd     &      fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3467 C Derivatives of the elements of A in virtual-bond vectors
3468           call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3469           do k=1,3
3470             uryg(k,1)=scalar(erder(1,k),uy(1,i))
3471             uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3472             uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3473             urzg(k,1)=scalar(erder(1,k),uz(1,i))
3474             urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3475             urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3476             vryg(k,1)=scalar(erder(1,k),uy(1,j))
3477             vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3478             vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3479             vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3480             vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3481             vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3482           enddo
3483 C Compute radial contributions to the gradient
3484           facr=-3.0d0*rrmij
3485           a22der=a22*facr
3486           a23der=a23*facr
3487           a32der=a32*facr
3488           a33der=a33*facr
3489           agg(1,1)=a22der*xj
3490           agg(2,1)=a22der*yj
3491           agg(3,1)=a22der*zj
3492           agg(1,2)=a23der*xj
3493           agg(2,2)=a23der*yj
3494           agg(3,2)=a23der*zj
3495           agg(1,3)=a32der*xj
3496           agg(2,3)=a32der*yj
3497           agg(3,3)=a32der*zj
3498           agg(1,4)=a33der*xj
3499           agg(2,4)=a33der*yj
3500           agg(3,4)=a33der*zj
3501 C Add the contributions coming from er
3502           fac3=-3.0d0*fac
3503           do k=1,3
3504             agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3505             agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3506             agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3507             agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3508           enddo
3509           do k=1,3
3510 C Derivatives in DC(i)
3511 cgrad            ghalf1=0.5d0*agg(k,1)
3512 cgrad            ghalf2=0.5d0*agg(k,2)
3513 cgrad            ghalf3=0.5d0*agg(k,3)
3514 cgrad            ghalf4=0.5d0*agg(k,4)
3515             aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3516      &      -3.0d0*uryg(k,2)*vry)!+ghalf1
3517             aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3518      &      -3.0d0*uryg(k,2)*vrz)!+ghalf2
3519             aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3520      &      -3.0d0*urzg(k,2)*vry)!+ghalf3
3521             aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3522      &      -3.0d0*urzg(k,2)*vrz)!+ghalf4
3523 C Derivatives in DC(i+1)
3524             aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3525      &      -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3526             aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3527      &      -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3528             aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3529      &      -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3530             aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3531      &      -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3532 C Derivatives in DC(j)
3533             aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3534      &      -3.0d0*vryg(k,2)*ury)!+ghalf1
3535             aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3536      &      -3.0d0*vrzg(k,2)*ury)!+ghalf2
3537             aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3538      &      -3.0d0*vryg(k,2)*urz)!+ghalf3
3539             aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3540      &      -3.0d0*vrzg(k,2)*urz)!+ghalf4
3541 C Derivatives in DC(j+1) or DC(nres-1)
3542             aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3543      &      -3.0d0*vryg(k,3)*ury)
3544             aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3545      &      -3.0d0*vrzg(k,3)*ury)
3546             aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3547      &      -3.0d0*vryg(k,3)*urz)
3548             aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3549      &      -3.0d0*vrzg(k,3)*urz)
3550 cgrad            if (j.eq.nres-1 .and. i.lt.j-2) then
3551 cgrad              do l=1,4
3552 cgrad                aggj1(k,l)=aggj1(k,l)+agg(k,l)
3553 cgrad              enddo
3554 cgrad            endif
3555           enddo
3556           acipa(1,1)=a22
3557           acipa(1,2)=a23
3558           acipa(2,1)=a32
3559           acipa(2,2)=a33
3560           a22=-a22
3561           a23=-a23
3562           do l=1,2
3563             do k=1,3
3564               agg(k,l)=-agg(k,l)
3565               aggi(k,l)=-aggi(k,l)
3566               aggi1(k,l)=-aggi1(k,l)
3567               aggj(k,l)=-aggj(k,l)
3568               aggj1(k,l)=-aggj1(k,l)
3569             enddo
3570           enddo
3571           if (j.lt.nres-1) then
3572             a22=-a22
3573             a32=-a32
3574             do l=1,3,2
3575               do k=1,3
3576                 agg(k,l)=-agg(k,l)
3577                 aggi(k,l)=-aggi(k,l)
3578                 aggi1(k,l)=-aggi1(k,l)
3579                 aggj(k,l)=-aggj(k,l)
3580                 aggj1(k,l)=-aggj1(k,l)
3581               enddo
3582             enddo
3583           else
3584             a22=-a22
3585             a23=-a23
3586             a32=-a32
3587             a33=-a33
3588             do l=1,4
3589               do k=1,3
3590                 agg(k,l)=-agg(k,l)
3591                 aggi(k,l)=-aggi(k,l)
3592                 aggi1(k,l)=-aggi1(k,l)
3593                 aggj(k,l)=-aggj(k,l)
3594                 aggj1(k,l)=-aggj1(k,l)
3595               enddo
3596             enddo
3597           endif
3598           ENDIF ! WCORR
3599           IF (wel_loc.gt.0.0d0) THEN
3600 C Contribution to the local-electrostatic energy coming from the i-j pair
3601           eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3602      &     +a33*muij(4)
3603 cd          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3604
3605           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3606      &            'eelloc',i,j,eel_loc_ij
3607
3608           eel_loc=eel_loc+eel_loc_ij
3609 C Partial derivatives in virtual-bond dihedral angles gamma
3610           if (i.gt.1)
3611      &    gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3612      &            a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3613      &           +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3614           gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3615      &            a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3616      &           +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3617 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3618           do l=1,3
3619             ggg(l)=agg(l,1)*muij(1)+
3620      &          agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3621             gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3622             gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3623 cgrad            ghalf=0.5d0*ggg(l)
3624 cgrad            gel_loc(l,i)=gel_loc(l,i)+ghalf
3625 cgrad            gel_loc(l,j)=gel_loc(l,j)+ghalf
3626           enddo
3627 cgrad          do k=i+1,j2
3628 cgrad            do l=1,3
3629 cgrad              gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3630 cgrad            enddo
3631 cgrad          enddo
3632 C Remaining derivatives of eello
3633           do l=1,3
3634             gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3635      &          aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3636             gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3637      &          aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3638             gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3639      &          aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3640             gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3641      &          aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3642           enddo
3643           ENDIF
3644 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3645 c          if (j.gt.i+1 .and. num_conti.le.maxconts) then
3646           if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3647      &       .and. num_conti.le.maxconts) then
3648 c            write (iout,*) i,j," entered corr"
3649 C
3650 C Calculate the contact function. The ith column of the array JCONT will
3651 C contain the numbers of atoms that make contacts with the atom I (of numbers
3652 C greater than I). The arrays FACONT and GACONT will contain the values of
3653 C the contact function and its derivative.
3654 c           r0ij=1.02D0*rpp(iteli,itelj)
3655 c           r0ij=1.11D0*rpp(iteli,itelj)
3656             r0ij=2.20D0*rpp(iteli,itelj)
3657 c           r0ij=1.55D0*rpp(iteli,itelj)
3658             call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3659             if (fcont.gt.0.0D0) then
3660               num_conti=num_conti+1
3661               if (num_conti.gt.maxconts) then
3662                 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3663      &                         ' will skip next contacts for this conf.'
3664               else
3665                 jcont_hb(num_conti,i)=j
3666 cd                write (iout,*) "i",i," j",j," num_conti",num_conti,
3667 cd     &           " jcont_hb",jcont_hb(num_conti,i)
3668                 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3669      &          wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3670 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3671 C  terms.
3672                 d_cont(num_conti,i)=rij
3673 cd                write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3674 C     --- Electrostatic-interaction matrix ---
3675                 a_chuj(1,1,num_conti,i)=a22
3676                 a_chuj(1,2,num_conti,i)=a23
3677                 a_chuj(2,1,num_conti,i)=a32
3678                 a_chuj(2,2,num_conti,i)=a33
3679 C     --- Gradient of rij
3680                 do kkk=1,3
3681                   grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3682                 enddo
3683                 kkll=0
3684                 do k=1,2
3685                   do l=1,2
3686                     kkll=kkll+1
3687                     do m=1,3
3688                       a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3689                       a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3690                       a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3691                       a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3692                       a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3693                     enddo
3694                   enddo
3695                 enddo
3696                 ENDIF
3697                 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3698 C Calculate contact energies
3699                 cosa4=4.0D0*cosa
3700                 wij=cosa-3.0D0*cosb*cosg
3701                 cosbg1=cosb+cosg
3702                 cosbg2=cosb-cosg
3703 c               fac3=dsqrt(-ael6i)/r0ij**3
3704                 fac3=dsqrt(-ael6i)*r3ij
3705 c                 ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3706                 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3707                 if (ees0tmp.gt.0) then
3708                   ees0pij=dsqrt(ees0tmp)
3709                 else
3710                   ees0pij=0
3711                 endif
3712 c                ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3713                 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3714                 if (ees0tmp.gt.0) then
3715                   ees0mij=dsqrt(ees0tmp)
3716                 else
3717                   ees0mij=0
3718                 endif
3719 c               ees0mij=0.0D0
3720                 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3721                 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3722 C Diagnostics. Comment out or remove after debugging!
3723 c               ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3724 c               ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3725 c               ees0m(num_conti,i)=0.0D0
3726 C End diagnostics.
3727 c               write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3728 c    & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3729 C Angular derivatives of the contact function
3730                 ees0pij1=fac3/ees0pij
3731                 ees0mij1=fac3/ees0mij
3732                 fac3p=-3.0D0*fac3*rrmij
3733                 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3734                 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3735 c               ees0mij1=0.0D0
3736                 ecosa1=       ees0pij1*( 1.0D0+0.5D0*wij)
3737                 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3738                 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3739                 ecosa2=       ees0mij1*(-1.0D0+0.5D0*wij)
3740                 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3741                 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3742                 ecosap=ecosa1+ecosa2
3743                 ecosbp=ecosb1+ecosb2
3744                 ecosgp=ecosg1+ecosg2
3745                 ecosam=ecosa1-ecosa2
3746                 ecosbm=ecosb1-ecosb2
3747                 ecosgm=ecosg1-ecosg2
3748 C Diagnostics
3749 c               ecosap=ecosa1
3750 c               ecosbp=ecosb1
3751 c               ecosgp=ecosg1
3752 c               ecosam=0.0D0
3753 c               ecosbm=0.0D0
3754 c               ecosgm=0.0D0
3755 C End diagnostics
3756                 facont_hb(num_conti,i)=fcont
3757                 fprimcont=fprimcont/rij
3758 cd              facont_hb(num_conti,i)=1.0D0
3759 C Following line is for diagnostics.
3760 cd              fprimcont=0.0D0
3761                 do k=1,3
3762                   dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3763                   dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3764                 enddo
3765                 do k=1,3
3766                   gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3767                   gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3768                 enddo
3769                 gggp(1)=gggp(1)+ees0pijp*xj
3770                 gggp(2)=gggp(2)+ees0pijp*yj
3771                 gggp(3)=gggp(3)+ees0pijp*zj
3772                 gggm(1)=gggm(1)+ees0mijp*xj
3773                 gggm(2)=gggm(2)+ees0mijp*yj
3774                 gggm(3)=gggm(3)+ees0mijp*zj
3775 C Derivatives due to the contact function
3776                 gacont_hbr(1,num_conti,i)=fprimcont*xj
3777                 gacont_hbr(2,num_conti,i)=fprimcont*yj
3778                 gacont_hbr(3,num_conti,i)=fprimcont*zj
3779                 do k=1,3
3780 c
3781 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3782 c          following the change of gradient-summation algorithm.
3783 c
3784 cgrad                  ghalfp=0.5D0*gggp(k)
3785 cgrad                  ghalfm=0.5D0*gggm(k)
3786                   gacontp_hb1(k,num_conti,i)=!ghalfp
3787      &              +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3788      &              + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3789                   gacontp_hb2(k,num_conti,i)=!ghalfp
3790      &              +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3791      &              + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3792                   gacontp_hb3(k,num_conti,i)=gggp(k)
3793                   gacontm_hb1(k,num_conti,i)=!ghalfm
3794      &              +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3795      &              + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3796                   gacontm_hb2(k,num_conti,i)=!ghalfm
3797      &              +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3798      &              + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3799                   gacontm_hb3(k,num_conti,i)=gggm(k)
3800                 enddo
3801 C Diagnostics. Comment out or remove after debugging!
3802 cdiag           do k=1,3
3803 cdiag             gacontp_hb1(k,num_conti,i)=0.0D0
3804 cdiag             gacontp_hb2(k,num_conti,i)=0.0D0
3805 cdiag             gacontp_hb3(k,num_conti,i)=0.0D0
3806 cdiag             gacontm_hb1(k,num_conti,i)=0.0D0
3807 cdiag             gacontm_hb2(k,num_conti,i)=0.0D0
3808 cdiag             gacontm_hb3(k,num_conti,i)=0.0D0
3809 cdiag           enddo
3810               ENDIF ! wcorr
3811               endif  ! num_conti.le.maxconts
3812             endif  ! fcont.gt.0
3813           endif    ! j.gt.i+1
3814           if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3815             do k=1,4
3816               do l=1,3
3817                 ghalf=0.5d0*agg(l,k)
3818                 aggi(l,k)=aggi(l,k)+ghalf
3819                 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3820                 aggj(l,k)=aggj(l,k)+ghalf
3821               enddo
3822             enddo
3823             if (j.eq.nres-1 .and. i.lt.j-2) then
3824               do k=1,4
3825                 do l=1,3
3826                   aggj1(l,k)=aggj1(l,k)+agg(l,k)
3827                 enddo
3828               enddo
3829             endif
3830           endif
3831 c          t_eelecij=t_eelecij+MPI_Wtime()-time00
3832       return
3833       end
3834 C-----------------------------------------------------------------------------
3835       subroutine eturn3(i,eello_turn3)
3836 C Third- and fourth-order contributions from turns
3837       implicit real*8 (a-h,o-z)
3838       include 'DIMENSIONS'
3839       include 'COMMON.IOUNITS'
3840       include 'COMMON.GEO'
3841       include 'COMMON.VAR'
3842       include 'COMMON.LOCAL'
3843       include 'COMMON.CHAIN'
3844       include 'COMMON.DERIV'
3845       include 'COMMON.INTERACT'
3846       include 'COMMON.CONTACTS'
3847       include 'COMMON.TORSION'
3848       include 'COMMON.VECTORS'
3849       include 'COMMON.FFIELD'
3850       include 'COMMON.CONTROL'
3851       dimension ggg(3)
3852       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3853      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3854      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3855       double precision agg(3,4),aggi(3,4),aggi1(3,4),
3856      &    aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3857       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3858      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3859      &    num_conti,j1,j2
3860       j=i+2
3861 c      write (iout,*) "eturn3",i,j,j1,j2
3862       a_temp(1,1)=a22
3863       a_temp(1,2)=a23
3864       a_temp(2,1)=a32
3865       a_temp(2,2)=a33
3866 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3867 C
3868 C               Third-order contributions
3869 C
3870 C                 (i+2)o----(i+3)
3871 C                      | |
3872 C                      | |
3873 C                 (i+1)o----i
3874 C
3875 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3876 cd        call checkint_turn3(i,a_temp,eello_turn3_num)
3877         call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3878         call transpose2(auxmat(1,1),auxmat1(1,1))
3879         call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3880         eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3881         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3882      &          'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3883 cd        write (2,*) 'i,',i,' j',j,'eello_turn3',
3884 cd     &    0.5d0*(pizda(1,1)+pizda(2,2)),
3885 cd     &    ' eello_turn3_num',4*eello_turn3_num
3886 C Derivatives in gamma(i)
3887         call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3888         call transpose2(auxmat2(1,1),auxmat3(1,1))
3889         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3890         gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3891 C Derivatives in gamma(i+1)
3892         call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3893         call transpose2(auxmat2(1,1),auxmat3(1,1))
3894         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3895         gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3896      &    +0.5d0*(pizda(1,1)+pizda(2,2))
3897 C Cartesian derivatives
3898         do l=1,3
3899 c            ghalf1=0.5d0*agg(l,1)
3900 c            ghalf2=0.5d0*agg(l,2)
3901 c            ghalf3=0.5d0*agg(l,3)
3902 c            ghalf4=0.5d0*agg(l,4)
3903           a_temp(1,1)=aggi(l,1)!+ghalf1
3904           a_temp(1,2)=aggi(l,2)!+ghalf2
3905           a_temp(2,1)=aggi(l,3)!+ghalf3
3906           a_temp(2,2)=aggi(l,4)!+ghalf4
3907           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3908           gcorr3_turn(l,i)=gcorr3_turn(l,i)
3909      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3910           a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3911           a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3912           a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3913           a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3914           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3915           gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3916      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3917           a_temp(1,1)=aggj(l,1)!+ghalf1
3918           a_temp(1,2)=aggj(l,2)!+ghalf2
3919           a_temp(2,1)=aggj(l,3)!+ghalf3
3920           a_temp(2,2)=aggj(l,4)!+ghalf4
3921           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3922           gcorr3_turn(l,j)=gcorr3_turn(l,j)
3923      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3924           a_temp(1,1)=aggj1(l,1)
3925           a_temp(1,2)=aggj1(l,2)
3926           a_temp(2,1)=aggj1(l,3)
3927           a_temp(2,2)=aggj1(l,4)
3928           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3929           gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3930      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3931         enddo
3932       return
3933       end
3934 C-------------------------------------------------------------------------------
3935       subroutine eturn4(i,eello_turn4)
3936 C Third- and fourth-order contributions from turns
3937       implicit real*8 (a-h,o-z)
3938       include 'DIMENSIONS'
3939       include 'COMMON.IOUNITS'
3940       include 'COMMON.GEO'
3941       include 'COMMON.VAR'
3942       include 'COMMON.LOCAL'
3943       include 'COMMON.CHAIN'
3944       include 'COMMON.DERIV'
3945       include 'COMMON.INTERACT'
3946       include 'COMMON.CONTACTS'
3947       include 'COMMON.TORSION'
3948       include 'COMMON.VECTORS'
3949       include 'COMMON.FFIELD'
3950       include 'COMMON.CONTROL'
3951       dimension ggg(3)
3952       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3953      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3954      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3955       double precision agg(3,4),aggi(3,4),aggi1(3,4),
3956      &    aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3957       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3958      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3959      &    num_conti,j1,j2
3960       j=i+3
3961 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3962 C
3963 C               Fourth-order contributions
3964 C
3965 C                 (i+3)o----(i+4)
3966 C                     /  |
3967 C               (i+2)o   |
3968 C                     \  |
3969 C                 (i+1)o----i
3970 C
3971 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3972 cd        call checkint_turn4(i,a_temp,eello_turn4_num)
3973 c        write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3974         a_temp(1,1)=a22
3975         a_temp(1,2)=a23
3976         a_temp(2,1)=a32
3977         a_temp(2,2)=a33
3978         iti1=itortyp(itype(i+1))
3979         iti2=itortyp(itype(i+2))
3980         iti3=itortyp(itype(i+3))
3981 c        write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3982         call transpose2(EUg(1,1,i+1),e1t(1,1))
3983         call transpose2(Eug(1,1,i+2),e2t(1,1))
3984         call transpose2(Eug(1,1,i+3),e3t(1,1))
3985         call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3986         call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3987         s1=scalar2(b1(1,iti2),auxvec(1))
3988         call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3989         call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3990         s2=scalar2(b1(1,iti1),auxvec(1))
3991         call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3992         call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3993         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3994         eello_turn4=eello_turn4-(s1+s2+s3)
3995         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3996      &      'eturn4',i,j,-(s1+s2+s3)
3997 cd        write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3998 cd     &    ' eello_turn4_num',8*eello_turn4_num
3999 C Derivatives in gamma(i)
4000         call transpose2(EUgder(1,1,i+1),e1tder(1,1))
4001         call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
4002         call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
4003         s1=scalar2(b1(1,iti2),auxvec(1))
4004         call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
4005         s3=0.5d0*(pizda(1,1)+pizda(2,2))
4006         gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
4007 C Derivatives in gamma(i+1)
4008         call transpose2(EUgder(1,1,i+2),e2tder(1,1))
4009         call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
4010         s2=scalar2(b1(1,iti1),auxvec(1))
4011         call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
4012         call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
4013         s3=0.5d0*(pizda(1,1)+pizda(2,2))
4014         gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
4015 C Derivatives in gamma(i+2)
4016         call transpose2(EUgder(1,1,i+3),e3tder(1,1))
4017         call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
4018         s1=scalar2(b1(1,iti2),auxvec(1))
4019         call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
4020         call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
4021         s2=scalar2(b1(1,iti1),auxvec(1))
4022         call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
4023         call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
4024         s3=0.5d0*(pizda(1,1)+pizda(2,2))
4025         gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
4026 C Cartesian derivatives
4027 C Derivatives of this turn contributions in DC(i+2)
4028         if (j.lt.nres-1) then
4029           do l=1,3
4030             a_temp(1,1)=agg(l,1)
4031             a_temp(1,2)=agg(l,2)
4032             a_temp(2,1)=agg(l,3)
4033             a_temp(2,2)=agg(l,4)
4034             call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4035             call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4036             s1=scalar2(b1(1,iti2),auxvec(1))
4037             call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4038             call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4039             s2=scalar2(b1(1,iti1),auxvec(1))
4040             call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4041             call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4042             s3=0.5d0*(pizda(1,1)+pizda(2,2))
4043             ggg(l)=-(s1+s2+s3)
4044             gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
4045           enddo
4046         endif
4047 C Remaining derivatives of this turn contribution
4048         do l=1,3
4049           a_temp(1,1)=aggi(l,1)
4050           a_temp(1,2)=aggi(l,2)
4051           a_temp(2,1)=aggi(l,3)
4052           a_temp(2,2)=aggi(l,4)
4053           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4054           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4055           s1=scalar2(b1(1,iti2),auxvec(1))
4056           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4057           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4058           s2=scalar2(b1(1,iti1),auxvec(1))
4059           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4060           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4061           s3=0.5d0*(pizda(1,1)+pizda(2,2))
4062           gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
4063           a_temp(1,1)=aggi1(l,1)
4064           a_temp(1,2)=aggi1(l,2)
4065           a_temp(2,1)=aggi1(l,3)
4066           a_temp(2,2)=aggi1(l,4)
4067           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4068           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4069           s1=scalar2(b1(1,iti2),auxvec(1))
4070           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4071           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4072           s2=scalar2(b1(1,iti1),auxvec(1))
4073           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4074           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4075           s3=0.5d0*(pizda(1,1)+pizda(2,2))
4076           gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
4077           a_temp(1,1)=aggj(l,1)
4078           a_temp(1,2)=aggj(l,2)
4079           a_temp(2,1)=aggj(l,3)
4080           a_temp(2,2)=aggj(l,4)
4081           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4082           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4083           s1=scalar2(b1(1,iti2),auxvec(1))
4084           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4085           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4086           s2=scalar2(b1(1,iti1),auxvec(1))
4087           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4088           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4089           s3=0.5d0*(pizda(1,1)+pizda(2,2))
4090           gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
4091           a_temp(1,1)=aggj1(l,1)
4092           a_temp(1,2)=aggj1(l,2)
4093           a_temp(2,1)=aggj1(l,3)
4094           a_temp(2,2)=aggj1(l,4)
4095           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4096           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4097           s1=scalar2(b1(1,iti2),auxvec(1))
4098           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4099           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4100           s2=scalar2(b1(1,iti1),auxvec(1))
4101           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4102           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4103           s3=0.5d0*(pizda(1,1)+pizda(2,2))
4104 c          write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4105           gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4106         enddo
4107       return
4108       end
4109 C-----------------------------------------------------------------------------
4110       subroutine vecpr(u,v,w)
4111       implicit real*8(a-h,o-z)
4112       dimension u(3),v(3),w(3)
4113       w(1)=u(2)*v(3)-u(3)*v(2)
4114       w(2)=-u(1)*v(3)+u(3)*v(1)
4115       w(3)=u(1)*v(2)-u(2)*v(1)
4116       return
4117       end
4118 C-----------------------------------------------------------------------------
4119       subroutine unormderiv(u,ugrad,unorm,ungrad)
4120 C This subroutine computes the derivatives of a normalized vector u, given
4121 C the derivatives computed without normalization conditions, ugrad. Returns
4122 C ungrad.
4123       implicit none
4124       double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4125       double precision vec(3)
4126       double precision scalar
4127       integer i,j
4128 c      write (2,*) 'ugrad',ugrad
4129 c      write (2,*) 'u',u
4130       do i=1,3
4131         vec(i)=scalar(ugrad(1,i),u(1))
4132       enddo
4133 c      write (2,*) 'vec',vec
4134       do i=1,3
4135         do j=1,3
4136           ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4137         enddo
4138       enddo
4139 c      write (2,*) 'ungrad',ungrad
4140       return
4141       end
4142 C-----------------------------------------------------------------------------
4143       subroutine escp_soft_sphere(evdw2,evdw2_14)
4144 C
4145 C This subroutine calculates the excluded-volume interaction energy between
4146 C peptide-group centers and side chains and its gradient in virtual-bond and
4147 C side-chain vectors.
4148 C
4149       implicit real*8 (a-h,o-z)
4150       include 'DIMENSIONS'
4151       include 'COMMON.GEO'
4152       include 'COMMON.VAR'
4153       include 'COMMON.LOCAL'
4154       include 'COMMON.CHAIN'
4155       include 'COMMON.DERIV'
4156       include 'COMMON.INTERACT'
4157       include 'COMMON.FFIELD'
4158       include 'COMMON.IOUNITS'
4159       include 'COMMON.CONTROL'
4160       dimension ggg(3)
4161       evdw2=0.0D0
4162       evdw2_14=0.0d0
4163       r0_scp=4.5d0
4164 cd    print '(a)','Enter ESCP'
4165 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4166       do i=iatscp_s,iatscp_e
4167         iteli=itel(i)
4168         xi=0.5D0*(c(1,i)+c(1,i+1))
4169         yi=0.5D0*(c(2,i)+c(2,i+1))
4170         zi=0.5D0*(c(3,i)+c(3,i+1))
4171
4172         do iint=1,nscp_gr(i)
4173
4174         do j=iscpstart(i,iint),iscpend(i,iint)
4175           itypj=itype(j)
4176 C Uncomment following three lines for SC-p interactions
4177 c         xj=c(1,nres+j)-xi
4178 c         yj=c(2,nres+j)-yi
4179 c         zj=c(3,nres+j)-zi
4180 C Uncomment following three lines for Ca-p interactions
4181           xj=c(1,j)-xi
4182           yj=c(2,j)-yi
4183           zj=c(3,j)-zi
4184           rij=xj*xj+yj*yj+zj*zj
4185           r0ij=r0_scp
4186           r0ijsq=r0ij*r0ij
4187           if (rij.lt.r0ijsq) then
4188             evdwij=0.25d0*(rij-r0ijsq)**2
4189             fac=rij-r0ijsq
4190           else
4191             evdwij=0.0d0
4192             fac=0.0d0
4193           endif
4194           evdw2=evdw2+evdwij
4195 C
4196 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4197 C
4198           ggg(1)=xj*fac
4199           ggg(2)=yj*fac
4200           ggg(3)=zj*fac
4201 cgrad          if (j.lt.i) then
4202 cd          write (iout,*) 'j<i'
4203 C Uncomment following three lines for SC-p interactions
4204 c           do k=1,3
4205 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4206 c           enddo
4207 cgrad          else
4208 cd          write (iout,*) 'j>i'
4209 cgrad            do k=1,3
4210 cgrad              ggg(k)=-ggg(k)
4211 C Uncomment following line for SC-p interactions
4212 c             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4213 cgrad            enddo
4214 cgrad          endif
4215 cgrad          do k=1,3
4216 cgrad            gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4217 cgrad          enddo
4218 cgrad          kstart=min0(i+1,j)
4219 cgrad          kend=max0(i-1,j-1)
4220 cd        write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4221 cd        write (iout,*) ggg(1),ggg(2),ggg(3)
4222 cgrad          do k=kstart,kend
4223 cgrad            do l=1,3
4224 cgrad              gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4225 cgrad            enddo
4226 cgrad          enddo
4227           do k=1,3
4228             gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4229             gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4230           enddo
4231         enddo
4232
4233         enddo ! iint
4234       enddo ! i
4235       return
4236       end
4237 C-----------------------------------------------------------------------------
4238       subroutine escp(evdw2,evdw2_14)
4239 C
4240 C This subroutine calculates the excluded-volume interaction energy between
4241 C peptide-group centers and side chains and its gradient in virtual-bond and
4242 C side-chain vectors.
4243 C
4244       implicit real*8 (a-h,o-z)
4245       include 'DIMENSIONS'
4246       include 'COMMON.GEO'
4247       include 'COMMON.VAR'
4248       include 'COMMON.LOCAL'
4249       include 'COMMON.CHAIN'
4250       include 'COMMON.DERIV'
4251       include 'COMMON.INTERACT'
4252       include 'COMMON.FFIELD'
4253       include 'COMMON.IOUNITS'
4254       include 'COMMON.CONTROL'
4255       dimension ggg(3)
4256       evdw2=0.0D0
4257       evdw2_14=0.0d0
4258 cd    print '(a)','Enter ESCP'
4259 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4260       do i=iatscp_s,iatscp_e
4261         iteli=itel(i)
4262         xi=0.5D0*(c(1,i)+c(1,i+1))
4263         yi=0.5D0*(c(2,i)+c(2,i+1))
4264         zi=0.5D0*(c(3,i)+c(3,i+1))
4265
4266         do iint=1,nscp_gr(i)
4267
4268         do j=iscpstart(i,iint),iscpend(i,iint)
4269           itypj=itype(j)
4270 C Uncomment following three lines for SC-p interactions
4271 c         xj=c(1,nres+j)-xi
4272 c         yj=c(2,nres+j)-yi
4273 c         zj=c(3,nres+j)-zi
4274 C Uncomment following three lines for Ca-p interactions
4275           xj=c(1,j)-xi
4276           yj=c(2,j)-yi
4277           zj=c(3,j)-zi
4278           rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4279           fac=rrij**expon2
4280           e1=fac*fac*aad(itypj,iteli)
4281           e2=fac*bad(itypj,iteli)
4282           if (iabs(j-i) .le. 2) then
4283             e1=scal14*e1
4284             e2=scal14*e2
4285             evdw2_14=evdw2_14+e1+e2
4286           endif
4287           evdwij=e1+e2
4288           evdw2=evdw2+evdwij
4289           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4290      &        'evdw2',i,j,evdwij
4291 C
4292 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4293 C
4294           fac=-(evdwij+e1)*rrij
4295           ggg(1)=xj*fac
4296           ggg(2)=yj*fac
4297           ggg(3)=zj*fac
4298 cgrad          if (j.lt.i) then
4299 cd          write (iout,*) 'j<i'
4300 C Uncomment following three lines for SC-p interactions
4301 c           do k=1,3
4302 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4303 c           enddo
4304 cgrad          else
4305 cd          write (iout,*) 'j>i'
4306 cgrad            do k=1,3
4307 cgrad              ggg(k)=-ggg(k)
4308 C Uncomment following line for SC-p interactions
4309 ccgrad             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4310 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4311 cgrad            enddo
4312 cgrad          endif
4313 cgrad          do k=1,3
4314 cgrad            gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4315 cgrad          enddo
4316 cgrad          kstart=min0(i+1,j)
4317 cgrad          kend=max0(i-1,j-1)
4318 cd        write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4319 cd        write (iout,*) ggg(1),ggg(2),ggg(3)
4320 cgrad          do k=kstart,kend
4321 cgrad            do l=1,3
4322 cgrad              gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4323 cgrad            enddo
4324 cgrad          enddo
4325           do k=1,3
4326             gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4327             gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4328           enddo
4329         enddo
4330
4331         enddo ! iint
4332       enddo ! i
4333       do i=1,nct
4334         do j=1,3
4335           gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4336           gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4337           gradx_scp(j,i)=expon*gradx_scp(j,i)
4338         enddo
4339       enddo
4340 C******************************************************************************
4341 C
4342 C                              N O T E !!!
4343 C
4344 C To save time the factor EXPON has been extracted from ALL components
4345 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4346 C use!
4347 C
4348 C******************************************************************************
4349       return
4350       end
4351 C--------------------------------------------------------------------------
4352       subroutine edis(ehpb)
4353 C
4354 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4355 C
4356       implicit real*8 (a-h,o-z)
4357       include 'DIMENSIONS'
4358       include 'COMMON.SBRIDGE'
4359       include 'COMMON.CHAIN'
4360       include 'COMMON.DERIV'
4361       include 'COMMON.VAR'
4362       include 'COMMON.INTERACT'
4363       include 'COMMON.IOUNITS'
4364       dimension ggg(3)
4365       ehpb=0.0D0
4366 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4367 cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
4368       if (link_end.eq.0) return
4369       do i=link_start,link_end
4370 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4371 C CA-CA distance used in regularization of structure.
4372         ii=ihpb(i)
4373         jj=jhpb(i)
4374 C iii and jjj point to the residues for which the distance is assigned.
4375         if (ii.gt.nres) then
4376           iii=ii-nres
4377           jjj=jj-nres
4378         else
4379           iii=ii
4380           jjj=jj
4381         endif
4382 c        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4383 c     &    dhpb(i),dhpb1(i),forcon(i)
4384 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4385 C    distance and angle dependent SS bond potential.
4386 cmc        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4387 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4388         if (.not.dyn_ss .and. i.le.nss) then
4389 C 15/02/13 CC dynamic SSbond - additional check
4390          if (ii.gt.nres
4391      &       .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4392           call ssbond_ene(iii,jjj,eij)
4393           ehpb=ehpb+2*eij
4394          endif
4395 cd          write (iout,*) "eij",eij
4396         else if (ii.gt.nres .and. jj.gt.nres) then
4397 c Restraints from contact prediction
4398           dd=dist(ii,jj)
4399           if (dhpb1(i).gt.0.0d0) then
4400             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4401             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4402 c            write (iout,*) "beta nmr",
4403 c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4404           else
4405             dd=dist(ii,jj)
4406             rdis=dd-dhpb(i)
4407 C Get the force constant corresponding to this distance.
4408             waga=forcon(i)
4409 C Calculate the contribution to energy.
4410             ehpb=ehpb+waga*rdis*rdis
4411 c            write (iout,*) "beta reg",dd,waga*rdis*rdis
4412 C
4413 C Evaluate gradient.
4414 C
4415             fac=waga*rdis/dd
4416           endif
4417           do j=1,3
4418             ggg(j)=fac*(c(j,jj)-c(j,ii))
4419           enddo
4420           do j=1,3
4421             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4422             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4423           enddo
4424           do k=1,3
4425             ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4426             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4427           enddo
4428         else
4429 C Calculate the distance between the two points and its difference from the
4430 C target distance.
4431           dd=dist(ii,jj)
4432           if (dhpb1(i).gt.0.0d0) then
4433             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4434             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4435 c            write (iout,*) "alph nmr",
4436 c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4437           else
4438             rdis=dd-dhpb(i)
4439 C Get the force constant corresponding to this distance.
4440             waga=forcon(i)
4441 C Calculate the contribution to energy.
4442             ehpb=ehpb+waga*rdis*rdis
4443 c            write (iout,*) "alpha reg",dd,waga*rdis*rdis
4444 C
4445 C Evaluate gradient.
4446 C
4447             fac=waga*rdis/dd
4448           endif
4449 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4450 cd   &   ' waga=',waga,' fac=',fac
4451             do j=1,3
4452               ggg(j)=fac*(c(j,jj)-c(j,ii))
4453             enddo
4454 cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4455 C If this is a SC-SC distance, we need to calculate the contributions to the
4456 C Cartesian gradient in the SC vectors (ghpbx).
4457           if (iii.lt.ii) then
4458           do j=1,3
4459             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4460             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4461           enddo
4462           endif
4463 cgrad        do j=iii,jjj-1
4464 cgrad          do k=1,3
4465 cgrad            ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4466 cgrad          enddo
4467 cgrad        enddo
4468           do k=1,3
4469             ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4470             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4471           enddo
4472         endif
4473       enddo
4474       ehpb=0.5D0*ehpb
4475       return
4476       end
4477 C--------------------------------------------------------------------------
4478       subroutine ssbond_ene(i,j,eij)
4479 C
4480 C Calculate the distance and angle dependent SS-bond potential energy
4481 C using a free-energy function derived based on RHF/6-31G** ab initio
4482 C calculations of diethyl disulfide.
4483 C
4484 C A. Liwo and U. Kozlowska, 11/24/03
4485 C
4486       implicit real*8 (a-h,o-z)
4487       include 'DIMENSIONS'
4488       include 'COMMON.SBRIDGE'
4489       include 'COMMON.CHAIN'
4490       include 'COMMON.DERIV'
4491       include 'COMMON.LOCAL'
4492       include 'COMMON.INTERACT'
4493       include 'COMMON.VAR'
4494       include 'COMMON.IOUNITS'
4495       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4496       itypi=itype(i)
4497       xi=c(1,nres+i)
4498       yi=c(2,nres+i)
4499       zi=c(3,nres+i)
4500       dxi=dc_norm(1,nres+i)
4501       dyi=dc_norm(2,nres+i)
4502       dzi=dc_norm(3,nres+i)
4503 c      dsci_inv=dsc_inv(itypi)
4504       dsci_inv=vbld_inv(nres+i)
4505       itypj=itype(j)
4506 c      dscj_inv=dsc_inv(itypj)
4507       dscj_inv=vbld_inv(nres+j)
4508       xj=c(1,nres+j)-xi
4509       yj=c(2,nres+j)-yi
4510       zj=c(3,nres+j)-zi
4511       dxj=dc_norm(1,nres+j)
4512       dyj=dc_norm(2,nres+j)
4513       dzj=dc_norm(3,nres+j)
4514       rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4515       rij=dsqrt(rrij)
4516       erij(1)=xj*rij
4517       erij(2)=yj*rij
4518       erij(3)=zj*rij
4519       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4520       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4521       om12=dxi*dxj+dyi*dyj+dzi*dzj
4522       do k=1,3
4523         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4524         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4525       enddo
4526       rij=1.0d0/rij
4527       deltad=rij-d0cm
4528       deltat1=1.0d0-om1
4529       deltat2=1.0d0+om2
4530       deltat12=om2-om1+2.0d0
4531       cosphi=om12-om1*om2
4532       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4533      &  +akct*deltad*deltat12+ebr
4534      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4535 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4536 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4537 c     &  " deltat12",deltat12," eij",eij
4538       ed=2*akcm*deltad+akct*deltat12
4539       pom1=akct*deltad
4540       pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4541       eom1=-2*akth*deltat1-pom1-om2*pom2
4542       eom2= 2*akth*deltat2+pom1-om1*pom2
4543       eom12=pom2
4544       do k=1,3
4545         ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4546         ghpbx(k,i)=ghpbx(k,i)-ggk
4547      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4548      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4549         ghpbx(k,j)=ghpbx(k,j)+ggk
4550      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4551      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4552         ghpbc(k,i)=ghpbc(k,i)-ggk
4553         ghpbc(k,j)=ghpbc(k,j)+ggk
4554       enddo
4555 C
4556 C Calculate the components of the gradient in DC and X
4557 C
4558 cgrad      do k=i,j-1
4559 cgrad        do l=1,3
4560 cgrad          ghpbc(l,k)=ghpbc(l,k)+gg(l)
4561 cgrad        enddo
4562 cgrad      enddo
4563       return
4564       end
4565 C--------------------------------------------------------------------------
4566       subroutine ebond(estr)
4567 c
4568 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4569 c
4570       implicit real*8 (a-h,o-z)
4571       include 'DIMENSIONS'
4572       include 'COMMON.LOCAL'
4573       include 'COMMON.GEO'
4574       include 'COMMON.INTERACT'
4575       include 'COMMON.DERIV'
4576       include 'COMMON.VAR'
4577       include 'COMMON.CHAIN'
4578       include 'COMMON.IOUNITS'
4579       include 'COMMON.NAMES'
4580       include 'COMMON.FFIELD'
4581       include 'COMMON.CONTROL'
4582       include 'COMMON.SETUP'
4583       double precision u(3),ud(3)
4584       estr=0.0d0
4585       do i=ibondp_start,ibondp_end
4586         diff = vbld(i)-vbldp0
4587 c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4588         if (energy_dec)    write (iout,'(a7,i5,4f7.3)')
4589      &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
4590         estr=estr+diff*diff
4591         do j=1,3
4592           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4593         enddo
4594 c        write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4595       enddo
4596       estr=0.5d0*AKP*estr
4597 c
4598 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4599 c
4600       do i=ibond_start,ibond_end
4601         iti=itype(i)
4602         if (iti.ne.10) then
4603           nbi=nbondterm(iti)
4604           if (nbi.eq.1) then
4605             diff=vbld(i+nres)-vbldsc0(1,iti)
4606 c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4607 c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
4608             if (energy_dec)  then
4609               write (iout,*)
4610      &         "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4611      &         AKSC(1,iti),AKSC(1,iti)*diff*diff
4612               call flush(iout)
4613             endif
4614             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4615             do j=1,3
4616               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4617             enddo
4618           else
4619             do j=1,nbi
4620               diff=vbld(i+nres)-vbldsc0(j,iti)
4621               ud(j)=aksc(j,iti)*diff
4622               u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4623             enddo
4624             uprod=u(1)
4625             do j=2,nbi
4626               uprod=uprod*u(j)
4627             enddo
4628             usum=0.0d0
4629             usumsqder=0.0d0
4630             do j=1,nbi
4631               uprod1=1.0d0
4632               uprod2=1.0d0
4633               do k=1,nbi
4634                 if (k.ne.j) then
4635                   uprod1=uprod1*u(k)
4636                   uprod2=uprod2*u(k)*u(k)
4637                 endif
4638               enddo
4639               usum=usum+uprod1
4640               usumsqder=usumsqder+ud(j)*uprod2
4641             enddo
4642             estr=estr+uprod/usum
4643             do j=1,3
4644              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4645             enddo
4646           endif
4647         endif
4648       enddo
4649       return
4650       end
4651 #ifdef CRYST_THETA
4652 C--------------------------------------------------------------------------
4653       subroutine ebend(etheta)
4654 C
4655 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4656 C angles gamma and its derivatives in consecutive thetas and gammas.
4657 C
4658       implicit real*8 (a-h,o-z)
4659       include 'DIMENSIONS'
4660       include 'COMMON.LOCAL'
4661       include 'COMMON.GEO'
4662       include 'COMMON.INTERACT'
4663       include 'COMMON.DERIV'
4664       include 'COMMON.VAR'
4665       include 'COMMON.CHAIN'
4666       include 'COMMON.IOUNITS'
4667       include 'COMMON.NAMES'
4668       include 'COMMON.FFIELD'
4669       include 'COMMON.CONTROL'
4670       common /calcthet/ term1,term2,termm,diffak,ratak,
4671      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4672      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4673       double precision y(2),z(2)
4674       delta=0.02d0*pi
4675 c      time11=dexp(-2*time)
4676 c      time12=1.0d0
4677       etheta=0.0D0
4678 c     write (*,'(a,i2)') 'EBEND ICG=',icg
4679       do i=ithet_start,ithet_end
4680 C Zero the energy function and its derivative at 0 or pi.
4681         call splinthet(theta(i),0.5d0*delta,ss,ssd)
4682         it=itype(i-1)
4683         if (i.gt.3) then
4684 #ifdef OSF
4685           phii=phi(i)
4686           if (phii.ne.phii) phii=150.0
4687 #else
4688           phii=phi(i)
4689 #endif
4690           y(1)=dcos(phii)
4691           y(2)=dsin(phii)
4692         else
4693           y(1)=0.0D0
4694           y(2)=0.0D0
4695         endif
4696         if (i.lt.nres) then
4697 #ifdef OSF
4698           phii1=phi(i+1)
4699           if (phii1.ne.phii1) phii1=150.0
4700           phii1=pinorm(phii1)
4701           z(1)=cos(phii1)
4702 #else
4703           phii1=phi(i+1)
4704           z(1)=dcos(phii1)
4705 #endif
4706           z(2)=dsin(phii1)
4707         else
4708           z(1)=0.0D0
4709           z(2)=0.0D0
4710         endif
4711 C Calculate the "mean" value of theta from the part of the distribution
4712 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4713 C In following comments this theta will be referred to as t_c.
4714         thet_pred_mean=0.0d0
4715         do k=1,2
4716           athetk=athet(k,it)
4717           bthetk=bthet(k,it)
4718           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4719         enddo
4720         dthett=thet_pred_mean*ssd
4721         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4722 C Derivatives of the "mean" values in gamma1 and gamma2.
4723         dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4724         dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4725         if (theta(i).gt.pi-delta) then
4726           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4727      &         E_tc0)
4728           call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4729           call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4730           call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4731      &        E_theta)
4732           call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4733      &        E_tc)
4734         else if (theta(i).lt.delta) then
4735           call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4736           call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4737           call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4738      &        E_theta)
4739           call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4740           call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4741      &        E_tc)
4742         else
4743           call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4744      &        E_theta,E_tc)
4745         endif
4746         etheta=etheta+ethetai
4747         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4748      &      'ebend',i,ethetai
4749         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4750         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4751         gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
4752       enddo
4753 C Ufff.... We've done all this!!!
4754       return
4755       end
4756 C---------------------------------------------------------------------------
4757       subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4758      &     E_tc)
4759       implicit real*8 (a-h,o-z)
4760       include 'DIMENSIONS'
4761       include 'COMMON.LOCAL'
4762       include 'COMMON.IOUNITS'
4763       common /calcthet/ term1,term2,termm,diffak,ratak,
4764      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4765      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4766 C Calculate the contributions to both Gaussian lobes.
4767 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4768 C The "polynomial part" of the "standard deviation" of this part of
4769 C the distribution.
4770         sig=polthet(3,it)
4771         do j=2,0,-1
4772           sig=sig*thet_pred_mean+polthet(j,it)
4773         enddo
4774 C Derivative of the "interior part" of the "standard deviation of the"
4775 C gamma-dependent Gaussian lobe in t_c.
4776         sigtc=3*polthet(3,it)
4777         do j=2,1,-1
4778           sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4779         enddo
4780         sigtc=sig*sigtc
4781 C Set the parameters of both Gaussian lobes of the distribution.
4782 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4783         fac=sig*sig+sigc0(it)
4784         sigcsq=fac+fac
4785         sigc=1.0D0/sigcsq
4786 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4787         sigsqtc=-4.0D0*sigcsq*sigtc
4788 c       print *,i,sig,sigtc,sigsqtc
4789 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4790         sigtc=-sigtc/(fac*fac)
4791 C Following variable is sigma(t_c)**(-2)
4792         sigcsq=sigcsq*sigcsq
4793         sig0i=sig0(it)
4794         sig0inv=1.0D0/sig0i**2
4795         delthec=thetai-thet_pred_mean
4796         delthe0=thetai-theta0i
4797         term1=-0.5D0*sigcsq*delthec*delthec
4798         term2=-0.5D0*sig0inv*delthe0*delthe0
4799 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4800 C NaNs in taking the logarithm. We extract the largest exponent which is added
4801 C to the energy (this being the log of the distribution) at the end of energy
4802 C term evaluation for this virtual-bond angle.
4803         if (term1.gt.term2) then
4804           termm=term1
4805           term2=dexp(term2-termm)
4806           term1=1.0d0
4807         else
4808           termm=term2
4809           term1=dexp(term1-termm)
4810           term2=1.0d0
4811         endif
4812 C The ratio between the gamma-independent and gamma-dependent lobes of
4813 C the distribution is a Gaussian function of thet_pred_mean too.
4814         diffak=gthet(2,it)-thet_pred_mean
4815         ratak=diffak/gthet(3,it)**2
4816         ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4817 C Let's differentiate it in thet_pred_mean NOW.
4818         aktc=ak*ratak
4819 C Now put together the distribution terms to make complete distribution.
4820         termexp=term1+ak*term2
4821         termpre=sigc+ak*sig0i
4822 C Contribution of the bending energy from this theta is just the -log of
4823 C the sum of the contributions from the two lobes and the pre-exponential
4824 C factor. Simple enough, isn't it?
4825         ethetai=(-dlog(termexp)-termm+dlog(termpre))
4826 C NOW the derivatives!!!
4827 C 6/6/97 Take into account the deformation.
4828         E_theta=(delthec*sigcsq*term1
4829      &       +ak*delthe0*sig0inv*term2)/termexp
4830         E_tc=((sigtc+aktc*sig0i)/termpre
4831      &      -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4832      &       aktc*term2)/termexp)
4833       return
4834       end
4835 c-----------------------------------------------------------------------------
4836       subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4837       implicit real*8 (a-h,o-z)
4838       include 'DIMENSIONS'
4839       include 'COMMON.LOCAL'
4840       include 'COMMON.IOUNITS'
4841       common /calcthet/ term1,term2,termm,diffak,ratak,
4842      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4843      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4844       delthec=thetai-thet_pred_mean
4845       delthe0=thetai-theta0i
4846 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4847       t3 = thetai-thet_pred_mean
4848       t6 = t3**2
4849       t9 = term1
4850       t12 = t3*sigcsq
4851       t14 = t12+t6*sigsqtc
4852       t16 = 1.0d0
4853       t21 = thetai-theta0i
4854       t23 = t21**2
4855       t26 = term2
4856       t27 = t21*t26
4857       t32 = termexp
4858       t40 = t32**2
4859       E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4860      & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4861      & *(-t12*t9-ak*sig0inv*t27)
4862       return
4863       end
4864 #else
4865 C--------------------------------------------------------------------------
4866       subroutine ebend(etheta)
4867 C
4868 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4869 C angles gamma and its derivatives in consecutive thetas and gammas.
4870 C ab initio-derived potentials from
4871 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4872 C
4873       implicit real*8 (a-h,o-z)
4874       include 'DIMENSIONS'
4875       include 'COMMON.LOCAL'
4876       include 'COMMON.GEO'
4877       include 'COMMON.INTERACT'
4878       include 'COMMON.DERIV'
4879       include 'COMMON.VAR'
4880       include 'COMMON.CHAIN'
4881       include 'COMMON.IOUNITS'
4882       include 'COMMON.NAMES'
4883       include 'COMMON.FFIELD'
4884       include 'COMMON.CONTROL'
4885       double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4886      & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4887      & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4888      & sinph1ph2(maxdouble,maxdouble)
4889       logical lprn /.false./, lprn1 /.false./
4890       etheta=0.0D0
4891 c      write (iout,*) "EBEND ithet_start",ithet_start,
4892 c     &     " ithet_end",ithet_end
4893       do i=ithet_start,ithet_end
4894         if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4895      &(itype(i).eq.ntyp1)) cycle
4896         dethetai=0.0d0
4897         dephii=0.0d0
4898         dephii1=0.0d0
4899         theti2=0.5d0*theta(i)
4900         ityp2=ithetyp(itype(i-1))
4901         do k=1,nntheterm
4902           coskt(k)=dcos(k*theti2)
4903           sinkt(k)=dsin(k*theti2)
4904         enddo
4905 C        if (i.gt.3) then
4906         if (i.gt.3 .and. itype(imax0(i-3,1)).ne.ntyp1) then
4907 #ifdef OSF
4908           phii=phi(i)
4909           if (phii.ne.phii) phii=150.0
4910 #else
4911           phii=phi(i)
4912 #endif
4913           ityp1=ithetyp(itype(i-2))
4914           do k=1,nsingle
4915             cosph1(k)=dcos(k*phii)
4916             sinph1(k)=dsin(k*phii)
4917           enddo
4918         else
4919           phii=0.0d0
4920           ityp1=ithetyp(itype(i-2))
4921           do k=1,nsingle
4922             cosph1(k)=0.0d0
4923             sinph1(k)=0.0d0
4924           enddo
4925         endif
4926         if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
4927 #ifdef OSF
4928           phii1=phi(i+1)
4929           if (phii1.ne.phii1) phii1=150.0
4930           phii1=pinorm(phii1)
4931 #else
4932           phii1=phi(i+1)
4933 #endif
4934           ityp3=ithetyp(itype(i))
4935           do k=1,nsingle
4936             cosph2(k)=dcos(k*phii1)
4937             sinph2(k)=dsin(k*phii1)
4938           enddo
4939         else
4940           phii1=0.0d0
4941           ityp3=ithetyp(itype(i))
4942           do k=1,nsingle
4943             cosph2(k)=0.0d0
4944             sinph2(k)=0.0d0
4945           enddo
4946         endif
4947         ethetai=aa0thet(ityp1,ityp2,ityp3)
4948         do k=1,ndouble
4949           do l=1,k-1
4950             ccl=cosph1(l)*cosph2(k-l)
4951             ssl=sinph1(l)*sinph2(k-l)
4952             scl=sinph1(l)*cosph2(k-l)
4953             csl=cosph1(l)*sinph2(k-l)
4954             cosph1ph2(l,k)=ccl-ssl
4955             cosph1ph2(k,l)=ccl+ssl
4956             sinph1ph2(l,k)=scl+csl
4957             sinph1ph2(k,l)=scl-csl
4958           enddo
4959         enddo
4960         if (lprn) then
4961         write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4962      &    " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4963         write (iout,*) "coskt and sinkt"
4964         do k=1,nntheterm
4965           write (iout,*) k,coskt(k),sinkt(k)
4966         enddo
4967         endif
4968         do k=1,ntheterm
4969           ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4970           dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4971      &      *coskt(k)
4972           if (lprn)
4973      &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4974      &     " ethetai",ethetai
4975         enddo
4976         if (lprn) then
4977         write (iout,*) "cosph and sinph"
4978         do k=1,nsingle
4979           write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4980         enddo
4981         write (iout,*) "cosph1ph2 and sinph2ph2"
4982         do k=2,ndouble
4983           do l=1,k-1
4984             write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4985      &         sinph1ph2(l,k),sinph1ph2(k,l)
4986           enddo
4987         enddo
4988         write(iout,*) "ethetai",ethetai
4989         endif
4990         do m=1,ntheterm2
4991           do k=1,nsingle
4992             aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4993      &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4994      &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4995      &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4996             ethetai=ethetai+sinkt(m)*aux
4997             dethetai=dethetai+0.5d0*m*aux*coskt(m)
4998             dephii=dephii+k*sinkt(m)*(
4999      &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
5000      &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
5001             dephii1=dephii1+k*sinkt(m)*(
5002      &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
5003      &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
5004             if (lprn)
5005      &      write (iout,*) "m",m," k",k," bbthet",
5006      &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
5007      &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
5008      &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
5009      &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5010           enddo
5011         enddo
5012         if (lprn)
5013      &  write(iout,*) "ethetai",ethetai
5014         do m=1,ntheterm3
5015           do k=2,ndouble
5016             do l=1,k-1
5017               aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5018      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
5019      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5020      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
5021               ethetai=ethetai+sinkt(m)*aux
5022               dethetai=dethetai+0.5d0*m*coskt(m)*aux
5023               dephii=dephii+l*sinkt(m)*(
5024      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
5025      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5026      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5027      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5028               dephii1=dephii1+(k-l)*sinkt(m)*(
5029      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5030      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5031      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
5032      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5033               if (lprn) then
5034               write (iout,*) "m",m," k",k," l",l," ffthet",
5035      &            ffthet(l,k,m,ityp1,ityp2,ityp3),
5036      &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
5037      &            ggthet(l,k,m,ityp1,ityp2,ityp3),
5038      &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5039               write (iout,*) cosph1ph2(l,k)*sinkt(m),
5040      &            cosph1ph2(k,l)*sinkt(m),
5041      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
5042               endif
5043             enddo
5044           enddo
5045         enddo
5046 10      continue
5047 c        lprn1=.true.
5048         if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
5049      &  'ebe', i,theta(i)*rad2deg,phii*rad2deg,
5050      &   phii1*rad2deg,ethetai
5051 c        lprn1=.false.
5052         etheta=etheta+ethetai
5053         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5054      &      'ebend',i,ethetai
5055         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
5056         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
5057         gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
5058       enddo
5059       return
5060       end
5061 #endif
5062 #ifdef CRYST_SC
5063 c-----------------------------------------------------------------------------
5064       subroutine esc(escloc)
5065 C Calculate the local energy of a side chain and its derivatives in the
5066 C corresponding virtual-bond valence angles THETA and the spherical angles
5067 C ALPHA and OMEGA.
5068       implicit real*8 (a-h,o-z)
5069       include 'DIMENSIONS'
5070       include 'COMMON.GEO'
5071       include 'COMMON.LOCAL'
5072       include 'COMMON.VAR'
5073       include 'COMMON.INTERACT'
5074       include 'COMMON.DERIV'
5075       include 'COMMON.CHAIN'
5076       include 'COMMON.IOUNITS'
5077       include 'COMMON.NAMES'
5078       include 'COMMON.FFIELD'
5079       include 'COMMON.CONTROL'
5080       double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
5081      &     ddersc0(3),ddummy(3),xtemp(3),temp(3)
5082       common /sccalc/ time11,time12,time112,theti,it,nlobit
5083       delta=0.02d0*pi
5084       escloc=0.0D0
5085 c     write (iout,'(a)') 'ESC'
5086       do i=loc_start,loc_end
5087         it=itype(i)
5088         if (it.eq.10) goto 1
5089         nlobit=nlob(it)
5090 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
5091 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
5092         theti=theta(i+1)-pipol
5093         x(1)=dtan(theti)
5094         x(2)=alph(i)
5095         x(3)=omeg(i)
5096
5097         if (x(2).gt.pi-delta) then
5098           xtemp(1)=x(1)
5099           xtemp(2)=pi-delta
5100           xtemp(3)=x(3)
5101           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5102           xtemp(2)=pi
5103           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5104           call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
5105      &        escloci,dersc(2))
5106           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5107      &        ddersc0(1),dersc(1))
5108           call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
5109      &        ddersc0(3),dersc(3))
5110           xtemp(2)=pi-delta
5111           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5112           xtemp(2)=pi
5113           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5114           call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5115      &            dersc0(2),esclocbi,dersc02)
5116           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5117      &            dersc12,dersc01)
5118           call splinthet(x(2),0.5d0*delta,ss,ssd)
5119           dersc0(1)=dersc01
5120           dersc0(2)=dersc02
5121           dersc0(3)=0.0d0
5122           do k=1,3
5123             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5124           enddo
5125           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5126 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5127 c    &             esclocbi,ss,ssd
5128           escloci=ss*escloci+(1.0d0-ss)*esclocbi
5129 c         escloci=esclocbi
5130 c         write (iout,*) escloci
5131         else if (x(2).lt.delta) then
5132           xtemp(1)=x(1)
5133           xtemp(2)=delta
5134           xtemp(3)=x(3)
5135           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5136           xtemp(2)=0.0d0
5137           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5138           call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5139      &        escloci,dersc(2))
5140           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5141      &        ddersc0(1),dersc(1))
5142           call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5143      &        ddersc0(3),dersc(3))
5144           xtemp(2)=delta
5145           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5146           xtemp(2)=0.0d0
5147           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5148           call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5149      &            dersc0(2),esclocbi,dersc02)
5150           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5151      &            dersc12,dersc01)
5152           dersc0(1)=dersc01
5153           dersc0(2)=dersc02
5154           dersc0(3)=0.0d0
5155           call splinthet(x(2),0.5d0*delta,ss,ssd)
5156           do k=1,3
5157             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5158           enddo
5159           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5160 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5161 c    &             esclocbi,ss,ssd
5162           escloci=ss*escloci+(1.0d0-ss)*esclocbi
5163 c         write (iout,*) escloci
5164         else
5165           call enesc(x,escloci,dersc,ddummy,.false.)
5166         endif
5167
5168         escloc=escloc+escloci
5169         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5170      &     'escloc',i,escloci
5171 c       write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5172
5173         gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5174      &   wscloc*dersc(1)
5175         gloc(ialph(i,1),icg)=wscloc*dersc(2)
5176         gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5177     1   continue
5178       enddo
5179       return
5180       end
5181 C---------------------------------------------------------------------------
5182       subroutine enesc(x,escloci,dersc,ddersc,mixed)
5183       implicit real*8 (a-h,o-z)
5184       include 'DIMENSIONS'
5185       include 'COMMON.GEO'
5186       include 'COMMON.LOCAL'
5187       include 'COMMON.IOUNITS'
5188       common /sccalc/ time11,time12,time112,theti,it,nlobit
5189       double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5190       double precision contr(maxlob,-1:1)
5191       logical mixed
5192 c       write (iout,*) 'it=',it,' nlobit=',nlobit
5193         escloc_i=0.0D0
5194         do j=1,3
5195           dersc(j)=0.0D0
5196           if (mixed) ddersc(j)=0.0d0
5197         enddo
5198         x3=x(3)
5199
5200 C Because of periodicity of the dependence of the SC energy in omega we have
5201 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5202 C To avoid underflows, first compute & store the exponents.
5203
5204         do iii=-1,1
5205
5206           x(3)=x3+iii*dwapi
5207
5208           do j=1,nlobit
5209             do k=1,3
5210               z(k)=x(k)-censc(k,j,it)
5211             enddo
5212             do k=1,3
5213               Axk=0.0D0
5214               do l=1,3
5215                 Axk=Axk+gaussc(l,k,j,it)*z(l)
5216               enddo
5217               Ax(k,j,iii)=Axk
5218             enddo
5219             expfac=0.0D0
5220             do k=1,3
5221               expfac=expfac+Ax(k,j,iii)*z(k)
5222             enddo
5223             contr(j,iii)=expfac
5224           enddo ! j
5225
5226         enddo ! iii
5227
5228         x(3)=x3
5229 C As in the case of ebend, we want to avoid underflows in exponentiation and
5230 C subsequent NaNs and INFs in energy calculation.
5231 C Find the largest exponent
5232         emin=contr(1,-1)
5233         do iii=-1,1
5234           do j=1,nlobit
5235             if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5236           enddo
5237         enddo
5238         emin=0.5D0*emin
5239 cd      print *,'it=',it,' emin=',emin
5240
5241 C Compute the contribution to SC energy and derivatives
5242         do iii=-1,1
5243
5244           do j=1,nlobit
5245 #ifdef OSF
5246             adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5247             if(adexp.ne.adexp) adexp=1.0
5248             expfac=dexp(adexp)
5249 #else
5250             expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5251 #endif
5252 cd          print *,'j=',j,' expfac=',expfac
5253             escloc_i=escloc_i+expfac
5254             do k=1,3
5255               dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5256             enddo
5257             if (mixed) then
5258               do k=1,3,2
5259                 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5260      &            +gaussc(k,2,j,it))*expfac
5261               enddo
5262             endif
5263           enddo
5264
5265         enddo ! iii
5266
5267         dersc(1)=dersc(1)/cos(theti)**2
5268         ddersc(1)=ddersc(1)/cos(theti)**2
5269         ddersc(3)=ddersc(3)
5270
5271         escloci=-(dlog(escloc_i)-emin)
5272         do j=1,3
5273           dersc(j)=dersc(j)/escloc_i
5274         enddo
5275         if (mixed) then
5276           do j=1,3,2
5277             ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5278           enddo
5279         endif
5280       return
5281       end
5282 C------------------------------------------------------------------------------
5283       subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5284       implicit real*8 (a-h,o-z)
5285       include 'DIMENSIONS'
5286       include 'COMMON.GEO'
5287       include 'COMMON.LOCAL'
5288       include 'COMMON.IOUNITS'
5289       common /sccalc/ time11,time12,time112,theti,it,nlobit
5290       double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5291       double precision contr(maxlob)
5292       logical mixed
5293
5294       escloc_i=0.0D0
5295
5296       do j=1,3
5297         dersc(j)=0.0D0
5298       enddo
5299
5300       do j=1,nlobit
5301         do k=1,2
5302           z(k)=x(k)-censc(k,j,it)
5303         enddo
5304         z(3)=dwapi
5305         do k=1,3
5306           Axk=0.0D0
5307           do l=1,3
5308             Axk=Axk+gaussc(l,k,j,it)*z(l)
5309           enddo
5310           Ax(k,j)=Axk
5311         enddo
5312         expfac=0.0D0
5313         do k=1,3
5314           expfac=expfac+Ax(k,j)*z(k)
5315         enddo
5316         contr(j)=expfac
5317       enddo ! j
5318
5319 C As in the case of ebend, we want to avoid underflows in exponentiation and
5320 C subsequent NaNs and INFs in energy calculation.
5321 C Find the largest exponent
5322       emin=contr(1)
5323       do j=1,nlobit
5324         if (emin.gt.contr(j)) emin=contr(j)
5325       enddo
5326       emin=0.5D0*emin
5327
5328 C Compute the contribution to SC energy and derivatives
5329
5330       dersc12=0.0d0
5331       do j=1,nlobit
5332         expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5333         escloc_i=escloc_i+expfac
5334         do k=1,2
5335           dersc(k)=dersc(k)+Ax(k,j)*expfac
5336         enddo
5337         if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5338      &            +gaussc(1,2,j,it))*expfac
5339         dersc(3)=0.0d0
5340       enddo
5341
5342       dersc(1)=dersc(1)/cos(theti)**2
5343       dersc12=dersc12/cos(theti)**2
5344       escloci=-(dlog(escloc_i)-emin)
5345       do j=1,2
5346         dersc(j)=dersc(j)/escloc_i
5347       enddo
5348       if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5349       return
5350       end
5351 #else
5352 c----------------------------------------------------------------------------------
5353       subroutine esc(escloc)
5354 C Calculate the local energy of a side chain and its derivatives in the
5355 C corresponding virtual-bond valence angles THETA and the spherical angles
5356 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5357 C added by Urszula Kozlowska. 07/11/2007
5358 C
5359       implicit real*8 (a-h,o-z)
5360       include 'DIMENSIONS'
5361       include 'COMMON.GEO'
5362       include 'COMMON.LOCAL'
5363       include 'COMMON.VAR'
5364       include 'COMMON.SCROT'
5365       include 'COMMON.INTERACT'
5366       include 'COMMON.DERIV'
5367       include 'COMMON.CHAIN'
5368       include 'COMMON.IOUNITS'
5369       include 'COMMON.NAMES'
5370       include 'COMMON.FFIELD'
5371       include 'COMMON.CONTROL'
5372       include 'COMMON.VECTORS'
5373       double precision x_prime(3),y_prime(3),z_prime(3)
5374      &    , sumene,dsc_i,dp2_i,x(65),
5375      &     xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5376      &    de_dxx,de_dyy,de_dzz,de_dt
5377       double precision s1_t,s1_6_t,s2_t,s2_6_t
5378       double precision
5379      & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5380      & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5381      & dt_dCi(3),dt_dCi1(3)
5382       common /sccalc/ time11,time12,time112,theti,it,nlobit
5383       delta=0.02d0*pi
5384       escloc=0.0D0
5385 c      write(iout,*) "ESC: loc_start",loc_start," loc_end",loc_end
5386       do i=loc_start,loc_end
5387         costtab(i+1) =dcos(theta(i+1))
5388         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5389         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5390         sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5391         cosfac2=0.5d0/(1.0d0+costtab(i+1))
5392         cosfac=dsqrt(cosfac2)
5393         sinfac2=0.5d0/(1.0d0-costtab(i+1))
5394         sinfac=dsqrt(sinfac2)
5395         it=itype(i)
5396         if (it.eq.10) goto 1
5397 c
5398 C  Compute the axes of tghe local cartesian coordinates system; store in
5399 c   x_prime, y_prime and z_prime
5400 c
5401         do j=1,3
5402           x_prime(j) = 0.00
5403           y_prime(j) = 0.00
5404           z_prime(j) = 0.00
5405         enddo
5406 C        write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5407 C     &   dc_norm(3,i+nres)
5408         do j = 1,3
5409           x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5410           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5411         enddo
5412         do j = 1,3
5413           z_prime(j) = -uz(j,i-1)
5414         enddo
5415 c       write (2,*) "i",i
5416 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
5417 c       write (2,*) "y_prime",(y_prime(j),j=1,3)
5418 c       write (2,*) "z_prime",(z_prime(j),j=1,3)
5419 c       write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5420 c      & " xy",scalar(x_prime(1),y_prime(1)),
5421 c      & " xz",scalar(x_prime(1),z_prime(1)),
5422 c      & " yy",scalar(y_prime(1),y_prime(1)),
5423 c      & " yz",scalar(y_prime(1),z_prime(1)),
5424 c      & " zz",scalar(z_prime(1),z_prime(1))
5425 c
5426 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5427 C to local coordinate system. Store in xx, yy, zz.
5428 c
5429         xx=0.0d0
5430         yy=0.0d0
5431         zz=0.0d0
5432         do j = 1,3
5433           xx = xx + x_prime(j)*dc_norm(j,i+nres)
5434           yy = yy + y_prime(j)*dc_norm(j,i+nres)
5435           zz = zz + z_prime(j)*dc_norm(j,i+nres)
5436         enddo
5437
5438         xxtab(i)=xx
5439         yytab(i)=yy
5440         zztab(i)=zz
5441 C
5442 C Compute the energy of the ith side cbain
5443 C
5444 c        write (2,*) "xx",xx," yy",yy," zz",zz
5445         it=itype(i)
5446         do j = 1,65
5447           x(j) = sc_parmin(j,it)
5448         enddo
5449 #ifdef CHECK_COORD
5450 Cc diagnostics - remove later
5451         xx1 = dcos(alph(2))
5452         yy1 = dsin(alph(2))*dcos(omeg(2))
5453         zz1 = -dsin(alph(2))*dsin(omeg(2))
5454         write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5455      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5456      &    xx1,yy1,zz1
5457 C,"  --- ", xx_w,yy_w,zz_w
5458 c end diagnostics
5459 #endif
5460         sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5461      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5462      &   + x(10)*yy*zz
5463         sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5464      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5465      & + x(20)*yy*zz
5466         sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5467      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5468      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5469      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5470      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5471      &  +x(40)*xx*yy*zz
5472         sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5473      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5474      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5475      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5476      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5477      &  +x(60)*xx*yy*zz
5478         dsc_i   = 0.743d0+x(61)
5479         dp2_i   = 1.9d0+x(62)
5480         dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5481      &          *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5482         dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5483      &          *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5484         s1=(1+x(63))/(0.1d0 + dscp1)
5485         s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5486         s2=(1+x(65))/(0.1d0 + dscp2)
5487         s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5488         sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5489      & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5490 c        write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5491 c     &   sumene4,
5492 c     &   dscp1,dscp2,sumene
5493 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5494         escloc = escloc + sumene
5495 c        write (2,*) "i",i," escloc",sumene,escloc
5496 #ifdef DEBUG
5497 C
5498 C This section to check the numerical derivatives of the energy of ith side
5499 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5500 C #define DEBUG in the code to turn it on.
5501 C
5502         write (2,*) "sumene               =",sumene
5503         aincr=1.0d-7
5504         xxsave=xx
5505         xx=xx+aincr
5506         write (2,*) xx,yy,zz
5507         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5508         de_dxx_num=(sumenep-sumene)/aincr
5509         xx=xxsave
5510         write (2,*) "xx+ sumene from enesc=",sumenep
5511         yysave=yy
5512         yy=yy+aincr
5513         write (2,*) xx,yy,zz
5514         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5515         de_dyy_num=(sumenep-sumene)/aincr
5516         yy=yysave
5517         write (2,*) "yy+ sumene from enesc=",sumenep
5518         zzsave=zz
5519         zz=zz+aincr
5520         write (2,*) xx,yy,zz
5521         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5522         de_dzz_num=(sumenep-sumene)/aincr
5523         zz=zzsave
5524         write (2,*) "zz+ sumene from enesc=",sumenep
5525         costsave=cost2tab(i+1)
5526         sintsave=sint2tab(i+1)
5527         cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5528         sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5529         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5530         de_dt_num=(sumenep-sumene)/aincr
5531         write (2,*) " t+ sumene from enesc=",sumenep
5532         cost2tab(i+1)=costsave
5533         sint2tab(i+1)=sintsave
5534 C End of diagnostics section.
5535 #endif
5536 C
5537 C Compute the gradient of esc
5538 C
5539         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5540         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5541         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5542         pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5543         pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5544         pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5545         pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5546         pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5547         pom1=(sumene3*sint2tab(i+1)+sumene1)
5548      &     *(pom_s1/dscp1+pom_s16*dscp1**4)
5549         pom2=(sumene4*cost2tab(i+1)+sumene2)
5550      &     *(pom_s2/dscp2+pom_s26*dscp2**4)
5551         sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5552         sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5553      &  +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5554      &  +x(40)*yy*zz
5555         sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5556         sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5557      &  +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5558      &  +x(60)*yy*zz
5559         de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5560      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5561      &        +(pom1+pom2)*pom_dx
5562 #ifdef DEBUG
5563         write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5564 #endif
5565 C
5566         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5567         sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5568      &  +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5569      &  +x(40)*xx*zz
5570         sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5571         sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5572      &  +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5573      &  +x(59)*zz**2 +x(60)*xx*zz
5574         de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5575      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5576      &        +(pom1-pom2)*pom_dy
5577 #ifdef DEBUG
5578         write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5579 #endif
5580 C
5581         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5582      &  +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5583      &  +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5584      &  +(x(4) + 2*x(7)*zz+  x(8)*xx + x(10)*yy)*(s1+s1_6)
5585      &  +(x(44)+2*x(47)*zz +x(48)*xx   +x(50)*yy  +3*x(53)*zz**2
5586      &  +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5587      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5588      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
5589 #ifdef DEBUG
5590         write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5591 #endif
5592 C
5593         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5594      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5595      &  +pom1*pom_dt1+pom2*pom_dt2
5596 #ifdef DEBUG
5597         write(2,*), "de_dt = ", de_dt,de_dt_num
5598 #endif
5599 c
5600 C
5601        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5602        cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5603        cosfac2xx=cosfac2*xx
5604        sinfac2yy=sinfac2*yy
5605        do k = 1,3
5606          dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5607      &      vbld_inv(i+1)
5608          dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5609      &      vbld_inv(i)
5610          pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5611          pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5612 c         write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5613 c     &    " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5614 c         write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5615 c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5616          dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5617          dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5618          dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5619          dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5620          dZZ_Ci1(k)=0.0d0
5621          dZZ_Ci(k)=0.0d0
5622          do j=1,3
5623            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5624            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5625          enddo
5626
5627          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5628          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5629          dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5630 c
5631          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5632          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5633        enddo
5634
5635        do k=1,3
5636          dXX_Ctab(k,i)=dXX_Ci(k)
5637          dXX_C1tab(k,i)=dXX_Ci1(k)
5638          dYY_Ctab(k,i)=dYY_Ci(k)
5639          dYY_C1tab(k,i)=dYY_Ci1(k)
5640          dZZ_Ctab(k,i)=dZZ_Ci(k)
5641          dZZ_C1tab(k,i)=dZZ_Ci1(k)
5642          dXX_XYZtab(k,i)=dXX_XYZ(k)
5643          dYY_XYZtab(k,i)=dYY_XYZ(k)
5644          dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5645        enddo
5646
5647        do k = 1,3
5648 c         write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5649 c     &    dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5650 c         write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5651 c     &    dyy_ci(k)," dzz_ci",dzz_ci(k)
5652 c         write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5653 c     &    dt_dci(k)
5654 c         write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5655 c     &    dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5656          gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5657      &    +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5658          gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5659      &    +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5660          gsclocx(k,i)=                 de_dxx*dxx_XYZ(k)
5661      &    +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5662        enddo
5663 c       write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5664 c     &  (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5665
5666 C to check gradient call subroutine check_grad
5667
5668     1 continue
5669       enddo
5670       return
5671       end
5672 c------------------------------------------------------------------------------
5673       double precision function enesc(x,xx,yy,zz,cost2,sint2)
5674       implicit none
5675       double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5676      & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5677       sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5678      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5679      &   + x(10)*yy*zz
5680       sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5681      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5682      & + x(20)*yy*zz
5683       sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5684      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5685      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5686      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5687      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5688      &  +x(40)*xx*yy*zz
5689       sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5690      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5691      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5692      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5693      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5694      &  +x(60)*xx*yy*zz
5695       dsc_i   = 0.743d0+x(61)
5696       dp2_i   = 1.9d0+x(62)
5697       dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5698      &          *(xx*cost2+yy*sint2))
5699       dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5700      &          *(xx*cost2-yy*sint2))
5701       s1=(1+x(63))/(0.1d0 + dscp1)
5702       s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5703       s2=(1+x(65))/(0.1d0 + dscp2)
5704       s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5705       sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5706      & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5707       enesc=sumene
5708       return
5709       end
5710 #endif
5711 c------------------------------------------------------------------------------
5712       subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5713 C
5714 C This procedure calculates two-body contact function g(rij) and its derivative:
5715 C
5716 C           eps0ij                                     !       x < -1
5717 C g(rij) =  esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5)  ! -1 =< x =< 1
5718 C            0                                         !       x > 1
5719 C
5720 C where x=(rij-r0ij)/delta
5721 C
5722 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5723 C
5724       implicit none
5725       double precision rij,r0ij,eps0ij,fcont,fprimcont
5726       double precision x,x2,x4,delta
5727 c     delta=0.02D0*r0ij
5728 c      delta=0.2D0*r0ij
5729       x=(rij-r0ij)/delta
5730       if (x.lt.-1.0D0) then
5731         fcont=eps0ij
5732         fprimcont=0.0D0
5733       else if (x.le.1.0D0) then
5734         x2=x*x
5735         x4=x2*x2
5736         fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5737         fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5738       else
5739         fcont=0.0D0
5740         fprimcont=0.0D0
5741       endif
5742       return
5743       end
5744 c------------------------------------------------------------------------------
5745       subroutine splinthet(theti,delta,ss,ssder)
5746       implicit real*8 (a-h,o-z)
5747       include 'DIMENSIONS'
5748       include 'COMMON.VAR'
5749       include 'COMMON.GEO'
5750       thetup=pi-delta
5751       thetlow=delta
5752       if (theti.gt.pipol) then
5753         call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5754       else
5755         call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5756         ssder=-ssder
5757       endif
5758       return
5759       end
5760 c------------------------------------------------------------------------------
5761       subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5762       implicit none
5763       double precision x,x0,delta,f0,f1,fprim0,f,fprim
5764       double precision ksi,ksi2,ksi3,a1,a2,a3
5765       a1=fprim0*delta/(f1-f0)
5766       a2=3.0d0-2.0d0*a1
5767       a3=a1-2.0d0
5768       ksi=(x-x0)/delta
5769       ksi2=ksi*ksi
5770       ksi3=ksi2*ksi
5771       f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5772       fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5773       return
5774       end
5775 c------------------------------------------------------------------------------
5776       subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5777       implicit none
5778       double precision x,x0,delta,f0x,f1x,fprim0x,fx
5779       double precision ksi,ksi2,ksi3,a1,a2,a3
5780       ksi=(x-x0)/delta
5781       ksi2=ksi*ksi
5782       ksi3=ksi2*ksi
5783       a1=fprim0x*delta
5784       a2=3*(f1x-f0x)-2*fprim0x*delta
5785       a3=fprim0x*delta-2*(f1x-f0x)
5786       fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5787       return
5788       end
5789 C-----------------------------------------------------------------------------
5790 #ifdef CRYST_TOR
5791 C-----------------------------------------------------------------------------
5792       subroutine etor(etors,edihcnstr)
5793       implicit real*8 (a-h,o-z)
5794       include 'DIMENSIONS'
5795       include 'COMMON.VAR'
5796       include 'COMMON.GEO'
5797       include 'COMMON.LOCAL'
5798       include 'COMMON.TORSION'
5799       include 'COMMON.INTERACT'
5800       include 'COMMON.DERIV'
5801       include 'COMMON.CHAIN'
5802       include 'COMMON.NAMES'
5803       include 'COMMON.IOUNITS'
5804       include 'COMMON.FFIELD'
5805       include 'COMMON.TORCNSTR'
5806       include 'COMMON.CONTROL'
5807       logical lprn
5808 C Set lprn=.true. for debugging
5809       lprn=.false.
5810 c      lprn=.true.
5811       etors=0.0D0
5812       do i=iphi_start,iphi_end
5813       etors_ii=0.0D0
5814         itori=itortyp(itype(i-2))
5815         itori1=itortyp(itype(i-1))
5816         phii=phi(i)
5817         gloci=0.0D0
5818 C Proline-Proline pair is a special case...
5819         if (itori.eq.3 .and. itori1.eq.3) then
5820           if (phii.gt.-dwapi3) then
5821             cosphi=dcos(3*phii)
5822             fac=1.0D0/(1.0D0-cosphi)
5823             etorsi=v1(1,3,3)*fac
5824             etorsi=etorsi+etorsi
5825             etors=etors+etorsi-v1(1,3,3)
5826             if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5827             gloci=gloci-3*fac*etorsi*dsin(3*phii)
5828           endif
5829           do j=1,3
5830             v1ij=v1(j+1,itori,itori1)
5831             v2ij=v2(j+1,itori,itori1)
5832             cosphi=dcos(j*phii)
5833             sinphi=dsin(j*phii)
5834             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5835             if (energy_dec) etors_ii=etors_ii+
5836      &                              v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5837             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5838           enddo
5839         else
5840           do j=1,nterm_old
5841             v1ij=v1(j,itori,itori1)
5842             v2ij=v2(j,itori,itori1)
5843             cosphi=dcos(j*phii)
5844             sinphi=dsin(j*phii)
5845             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5846             if (energy_dec) etors_ii=etors_ii+
5847      &                  v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5848             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5849           enddo
5850         endif
5851         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5852      &        'etor',i,etors_ii
5853         if (lprn)
5854      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5855      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5856      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5857         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5858         write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5859       enddo
5860 ! 6/20/98 - dihedral angle constraints
5861       edihcnstr=0.0d0
5862       do i=1,ndih_constr
5863         itori=idih_constr(i)
5864         phii=phi(itori)
5865         difi=phii-phi0(i)
5866         if (difi.gt.drange(i)) then
5867           difi=difi-drange(i)
5868           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5869           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5870         else if (difi.lt.-drange(i)) then
5871           difi=difi+drange(i)
5872           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5873           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5874         endif
5875 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5876 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5877       enddo
5878 !      write (iout,*) 'edihcnstr',edihcnstr
5879       return
5880       end
5881 c------------------------------------------------------------------------------
5882 c LICZENIE WIEZOW Z ROWNANIA ENERGII MODELLERA
5883       subroutine e_modeller(ehomology_constr)
5884       ehomology_constr=0.0d0
5885       write (iout,*) "!!!!!UWAGA, JESTEM W DZIWNEJ PETLI, TEST!!!!!"
5886       return
5887       end
5888 C !!!!!!!! NIE CZYTANE !!!!!!!!!!!
5889
5890 c------------------------------------------------------------------------------
5891       subroutine etor_d(etors_d)
5892       etors_d=0.0d0
5893       return
5894       end
5895 c----------------------------------------------------------------------------
5896 #else
5897       subroutine etor(etors,edihcnstr)
5898       implicit real*8 (a-h,o-z)
5899       include 'DIMENSIONS'
5900       include 'COMMON.VAR'
5901       include 'COMMON.GEO'
5902       include 'COMMON.LOCAL'
5903       include 'COMMON.TORSION'
5904       include 'COMMON.INTERACT'
5905       include 'COMMON.DERIV'
5906       include 'COMMON.CHAIN'
5907       include 'COMMON.NAMES'
5908       include 'COMMON.IOUNITS'
5909       include 'COMMON.FFIELD'
5910       include 'COMMON.TORCNSTR'
5911       include 'COMMON.CONTROL'
5912       logical lprn
5913 C Set lprn=.true. for debugging
5914       lprn=.false.
5915 c     lprn=.true.
5916       etors=0.0D0
5917       do i=iphi_start,iphi_end
5918       etors_ii=0.0D0
5919         itori=itortyp(itype(i-2))
5920         itori1=itortyp(itype(i-1))
5921         phii=phi(i)
5922         gloci=0.0D0
5923 C Regular cosine and sine terms
5924         do j=1,nterm(itori,itori1)
5925           v1ij=v1(j,itori,itori1)
5926           v2ij=v2(j,itori,itori1)
5927           cosphi=dcos(j*phii)
5928           sinphi=dsin(j*phii)
5929           etors=etors+v1ij*cosphi+v2ij*sinphi
5930           if (energy_dec) etors_ii=etors_ii+
5931      &                v1ij*cosphi+v2ij*sinphi
5932           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5933         enddo
5934 C Lorentz terms
5935 C                         v1
5936 C  E = SUM ----------------------------------- - v1
5937 C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5938 C
5939         cosphi=dcos(0.5d0*phii)
5940         sinphi=dsin(0.5d0*phii)
5941         do j=1,nlor(itori,itori1)
5942           vl1ij=vlor1(j,itori,itori1)
5943           vl2ij=vlor2(j,itori,itori1)
5944           vl3ij=vlor3(j,itori,itori1)
5945           pom=vl2ij*cosphi+vl3ij*sinphi
5946           pom1=1.0d0/(pom*pom+1.0d0)
5947           etors=etors+vl1ij*pom1
5948           if (energy_dec) etors_ii=etors_ii+
5949      &                vl1ij*pom1
5950           pom=-pom*pom1*pom1
5951           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5952         enddo
5953 C Subtract the constant term
5954         etors=etors-v0(itori,itori1)
5955           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5956      &         'etor',i,etors_ii-v0(itori,itori1)
5957         if (lprn)
5958      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5959      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5960      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5961         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5962 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5963       enddo
5964 ! 6/20/98 - dihedral angle constraints
5965       edihcnstr=0.0d0
5966 c      do i=1,ndih_constr
5967       do i=idihconstr_start,idihconstr_end
5968         itori=idih_constr(i)
5969         phii=phi(itori)
5970         difi=pinorm(phii-phi0(i))
5971         if (difi.gt.drange(i)) then
5972           difi=difi-drange(i)
5973           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5974           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5975         else if (difi.lt.-drange(i)) then
5976           difi=difi+drange(i)
5977           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5978           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5979         else
5980           difi=0.0
5981         endif
5982 c        write (iout,*) "gloci", gloc(i-3,icg)
5983 cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5984 cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
5985 cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5986       enddo
5987 cd       write (iout,*) 'edihcnstr',edihcnstr
5988       return
5989       end
5990 c----------------------------------------------------------------------------
5991 c MODELLER restraint function
5992       subroutine e_modeller(ehomology_constr)
5993       implicit real*8 (a-h,o-z)
5994       include 'DIMENSIONS'
5995
5996       integer nnn, i, j, k, ki, irec, l
5997       integer katy, odleglosci, test7
5998       real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
5999       real*8 Eval,Erot
6000       real*8 distance(max_template),distancek(max_template),
6001      &    min_odl,godl(max_template),dih_diff(max_template)
6002
6003 c
6004 c     FP - 30/10/2014 Temporary specifications for homology restraints
6005 c
6006       double precision utheta_i,gutheta_i,sum_gtheta,sum_sgtheta,
6007      &                 sgtheta
6008       double precision, dimension (maxres) :: guscdiff,usc_diff
6009       double precision, dimension (max_template) ::
6010      &           gtheta,dscdiff,uscdiffk,guscdiff2,guscdiff3,
6011      &           theta_diff
6012 c
6013
6014       include 'COMMON.SBRIDGE'
6015       include 'COMMON.CHAIN'
6016       include 'COMMON.GEO'
6017       include 'COMMON.DERIV'
6018       include 'COMMON.LOCAL'
6019       include 'COMMON.INTERACT'
6020       include 'COMMON.VAR'
6021       include 'COMMON.IOUNITS'
6022       include 'COMMON.MD'
6023       include 'COMMON.CONTROL'
6024 c
6025 c     From subroutine Econstr_back
6026 c
6027       include 'COMMON.NAMES'
6028       include 'COMMON.TIME1'
6029 c
6030
6031
6032       do i=1,max_template
6033         distancek(i)=9999999.9
6034       enddo
6035
6036
6037       odleg=0.0d0
6038
6039 c Pseudo-energy and gradient from homology restraints (MODELLER-like
6040 c function)
6041 C AL 5/2/14 - Introduce list of restraints
6042 c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
6043 #ifdef DEBUG
6044       write(iout,*) "------- dist restrs start -------"
6045 #endif
6046       do ii = link_start_homo,link_end_homo
6047          i = ires_homo(ii)
6048          j = jres_homo(ii)
6049          dij=dist(i,j)
6050 c        write (iout,*) "dij(",i,j,") =",dij
6051          do k=1,constr_homology
6052 c           write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
6053            if(.not.l_homo(k,ii)) cycle
6054            distance(k)=odl(k,ii)-dij
6055 c          write (iout,*) "distance(",k,") =",distance(k)
6056 c
6057 c          For Gaussian-type Urestr
6058 c
6059            distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument
6060 c          write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii)
6061 c          write (iout,*) "distancek(",k,") =",distancek(k)
6062 c          distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
6063 c
6064 c          For Lorentzian-type Urestr
6065 c
6066            if (waga_dist.lt.0.0d0) then
6067               sigma_odlir(k,ii)=dsqrt(1/sigma_odl(k,ii))
6068               distancek(k)=distance(k)**2/(sigma_odlir(k,ii)*
6069      &                     (distance(k)**2+sigma_odlir(k,ii)**2))
6070            endif
6071          enddo
6072
6073          min_odl=minval(distancek)
6074 c        write (iout,* )"min_odl",min_odl
6075 #ifdef DEBUG
6076          write (iout,*) "ij dij",i,j,dij
6077          write (iout,*) "distance",(distance(k),k=1,constr_homology)
6078          write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
6079          write (iout,* )"min_odl",min_odl
6080 #endif
6081          odleg2=0.0d0
6082          do k=1,constr_homology
6083 c Nie wiem po co to liczycie jeszcze raz!
6084 c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
6085 c     &              (2*(sigma_odl(i,j,k))**2))
6086            if(.not.l_homo(k,ii)) cycle
6087            if (waga_dist.ge.0.0d0) then
6088 c
6089 c          For Gaussian-type Urestr
6090 c
6091             godl(k)=dexp(-distancek(k)+min_odl)
6092             odleg2=odleg2+godl(k)
6093 c
6094 c          For Lorentzian-type Urestr
6095 c
6096            else
6097             odleg2=odleg2+distancek(k)
6098            endif
6099
6100 ccc       write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3,
6101 ccc     & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=",
6102 ccc     & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1),
6103 ccc     & "sigma_odl(i,j,k)=", sigma_odl(i,j,k)
6104
6105          enddo
6106 c        write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6107 c        write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6108 #ifdef DEBUG
6109          write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6110          write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6111 #endif
6112            if (waga_dist.ge.0.0d0) then
6113 c
6114 c          For Gaussian-type Urestr
6115 c
6116               odleg=odleg-dLOG(odleg2/constr_homology)+min_odl
6117 c
6118 c          For Lorentzian-type Urestr
6119 c
6120            else
6121               odleg=odleg+odleg2/constr_homology
6122            endif
6123 c
6124 c        write (iout,*) "odleg",odleg ! sum of -ln-s
6125 c Gradient
6126 c
6127 c          For Gaussian-type Urestr
6128 c
6129          if (waga_dist.ge.0.0d0) sum_godl=odleg2
6130          sum_sgodl=0.0d0
6131          do k=1,constr_homology
6132 c            godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6133 c     &           *waga_dist)+min_odl
6134 c          sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
6135 c
6136          if(.not.l_homo(k,ii)) cycle
6137          if (waga_dist.ge.0.0d0) then
6138 c          For Gaussian-type Urestr
6139 c
6140            sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd
6141 c
6142 c          For Lorentzian-type Urestr
6143 c
6144          else
6145            sgodl=-2*sigma_odlir(k,ii)*(distance(k)/(distance(k)**2+
6146      &           sigma_odlir(k,ii)**2)**2)
6147          endif
6148            sum_sgodl=sum_sgodl+sgodl
6149
6150 c            sgodl2=sgodl2+sgodl
6151 c      write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1"
6152 c      write(iout,*) "constr_homology=",constr_homology
6153 c      write(iout,*) i, j, k, "TEST K"
6154          enddo
6155          if (waga_dist.ge.0.0d0) then
6156 c
6157 c          For Gaussian-type Urestr
6158 c
6159             grad_odl3=waga_homology(iset)*waga_dist
6160      &                *sum_sgodl/(sum_godl*dij)
6161 c
6162 c          For Lorentzian-type Urestr
6163 c
6164          else
6165 c Original grad expr modified by analogy w Gaussian-type Urestr grad
6166 c           grad_odl3=-waga_homology(iset)*waga_dist*sum_sgodl
6167             grad_odl3=-waga_homology(iset)*waga_dist*
6168      &                sum_sgodl/(constr_homology*dij)
6169          endif
6170 c
6171 c        grad_odl3=sum_sgodl/(sum_godl*dij)
6172
6173
6174 c      write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2"
6175 c      write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2),
6176 c     &              (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6177
6178 ccc      write(iout,*) godl, sgodl, grad_odl3
6179
6180 c          grad_odl=grad_odl+grad_odl3
6181
6182          do jik=1,3
6183             ggodl=grad_odl3*(c(jik,i)-c(jik,j))
6184 ccc      write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1))
6185 ccc      write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl,
6186 ccc     &              ghpbc(jik,i+1), ghpbc(jik,j+1)
6187             ghpbc(jik,i)=ghpbc(jik,i)+ggodl
6188             ghpbc(jik,j)=ghpbc(jik,j)-ggodl
6189 ccc      write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl,
6190 ccc     &              ghpbc(jik,i+1), ghpbc(jik,j+1)
6191 c         if (i.eq.25.and.j.eq.27) then
6192 c         write(iout,*) "jik",jik,"i",i,"j",j
6193 c         write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl
6194 c         write(iout,*) "grad_odl3",grad_odl3
6195 c         write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j)
6196 c         write(iout,*) "ggodl",ggodl
6197 c         write(iout,*) "ghpbc(",jik,i,")",
6198 c     &                 ghpbc(jik,i),"ghpbc(",jik,j,")",
6199 c     &                 ghpbc(jik,j)
6200 c         endif
6201          enddo
6202 ccc       write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=",
6203 ccc     & dLOG(odleg2),"-odleg=", -odleg
6204
6205       enddo ! ii-loop for dist
6206 #ifdef DEBUG
6207       write(iout,*) "------- dist restrs end -------"
6208 c     if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or.
6209 c    &     waga_d.eq.1.0d0) call sum_gradient
6210 #endif
6211 c Pseudo-energy and gradient from dihedral-angle restraints from
6212 c homology templates
6213 c      write (iout,*) "End of distance loop"
6214 c      call flush(iout)
6215       kat=0.0d0
6216 c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
6217 #ifdef DEBUG
6218       write(iout,*) "------- dih restrs start -------"
6219       do i=idihconstr_start_homo,idihconstr_end_homo
6220         write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg)
6221       enddo
6222 #endif
6223       do i=idihconstr_start_homo,idihconstr_end_homo
6224         kat2=0.0d0
6225 c        betai=beta(i,i+1,i+2,i+3)
6226         betai = phi(i+3)
6227 c       write (iout,*) "betai =",betai
6228         do k=1,constr_homology
6229           dih_diff(k)=pinorm(dih(k,i)-betai)
6230 c         write (iout,*) "dih_diff(",k,") =",dih_diff(k)
6231 c          if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
6232 c     &                                   -(6.28318-dih_diff(i,k))
6233 c          if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
6234 c     &                                   6.28318+dih_diff(i,k)
6235
6236           kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
6237 c         kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
6238           gdih(k)=dexp(kat3)
6239           kat2=kat2+gdih(k)
6240 c          write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
6241 c          write(*,*)""
6242         enddo
6243 c       write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
6244 c       write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
6245 #ifdef DEBUG
6246         write (iout,*) "i",i," betai",betai," kat2",kat2
6247         write (iout,*) "gdih",(gdih(k),k=1,constr_homology)
6248 #endif
6249         if (kat2.le.1.0d-14) cycle
6250         kat=kat-dLOG(kat2/constr_homology)
6251 c       write (iout,*) "kat",kat ! sum of -ln-s
6252
6253 ccc       write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=",
6254 ccc     & dLOG(kat2), "-kat=", -kat
6255
6256 c ----------------------------------------------------------------------
6257 c Gradient
6258 c ----------------------------------------------------------------------
6259
6260         sum_gdih=kat2
6261         sum_sgdih=0.0d0
6262         do k=1,constr_homology
6263           sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)  ! waga_angle rmvd
6264 c         sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
6265           sum_sgdih=sum_sgdih+sgdih
6266         enddo
6267 c       grad_dih3=sum_sgdih/sum_gdih
6268         grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
6269
6270 c      write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
6271 ccc      write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
6272 ccc     & gloc(nphi+i-3,icg)
6273         gloc(i,icg)=gloc(i,icg)+grad_dih3
6274 c        if (i.eq.25) then
6275 c        write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
6276 c        endif
6277 ccc      write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3,
6278 ccc     & gloc(nphi+i-3,icg)
6279
6280       enddo ! i-loop for dih
6281 #ifdef DEBUG
6282       write(iout,*) "------- dih restrs end -------"
6283 #endif
6284
6285 c Pseudo-energy and gradient for theta angle restraints from
6286 c homology templates
6287 c FP 01/15 - inserted from econstr_local_test.F, loop structure
6288 c adapted
6289
6290 c
6291 c     For constr_homology reference structures (FP)
6292 c
6293 c     Uconst_back_tot=0.0d0
6294       Eval=0.0d0
6295       Erot=0.0d0
6296 c     Econstr_back legacy
6297       do i=1,nres
6298 c     do i=ithet_start,ithet_end
6299        dutheta(i)=0.0d0
6300 c     enddo
6301 c     do i=loc_start,loc_end
6302         do j=1,3
6303           duscdiff(j,i)=0.0d0
6304           duscdiffx(j,i)=0.0d0
6305         enddo
6306       enddo
6307 c
6308 c     do iref=1,nref
6309 c     write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
6310 c     write (iout,*) "waga_theta",waga_theta
6311       if (waga_theta.gt.0.0d0) then
6312 #ifdef DEBUG
6313       write (iout,*) "usampl",usampl
6314       write(iout,*) "------- theta restrs start -------"
6315 c     do i=ithet_start,ithet_end
6316 c       write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg)
6317 c     enddo
6318 #endif
6319 c     write (iout,*) "maxres",maxres,"nres",nres
6320
6321       do i=ithet_start,ithet_end
6322 c
6323 c     do i=1,nfrag_back
6324 c       ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
6325 c
6326 c Deviation of theta angles wrt constr_homology ref structures
6327 c
6328         utheta_i=0.0d0 ! argument of Gaussian for single k
6329         gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6330 c       do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
6331 c       over residues in a fragment
6332 c       write (iout,*) "theta(",i,")=",theta(i)
6333         do k=1,constr_homology
6334 c
6335 c         dtheta_i=theta(j)-thetaref(j,iref)
6336 c         dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
6337           theta_diff(k)=thetatpl(k,i)-theta(i)
6338 c
6339           utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
6340 c         utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
6341           gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
6342           gutheta_i=gutheta_i+dexp(utheta_i)   ! Sum of Gaussians (pk)
6343 c         Gradient for single Gaussian restraint in subr Econstr_back
6344 c         dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
6345 c
6346         enddo
6347 c       write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps
6348 c       write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps
6349
6350 c
6351 c         Gradient for multiple Gaussian restraint
6352         sum_gtheta=gutheta_i
6353         sum_sgtheta=0.0d0
6354         do k=1,constr_homology
6355 c        New generalized expr for multiple Gaussian from Econstr_back
6356          sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd
6357 c
6358 c        sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
6359           sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
6360         enddo
6361 c       Final value of gradient using same var as in Econstr_back
6362         gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
6363      &      +sum_sgtheta/sum_gtheta*waga_theta
6364      &               *waga_homology(iset)
6365 c        dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
6366 c     &               *waga_homology(iset)
6367 c       dutheta(i)=sum_sgtheta/sum_gtheta
6368 c
6369 c       Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
6370         Eval=Eval-dLOG(gutheta_i/constr_homology)
6371 c       write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps
6372 c       write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s
6373 c       Uconst_back=Uconst_back+utheta(i)
6374       enddo ! (i-loop for theta)
6375 #ifdef DEBUG
6376       write(iout,*) "------- theta restrs end -------"
6377 #endif
6378       endif
6379 c
6380 c Deviation of local SC geometry
6381 c
6382 c Separation of two i-loops (instructed by AL - 11/3/2014)
6383 c
6384 c     write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
6385 c     write (iout,*) "waga_d",waga_d
6386
6387 #ifdef DEBUG
6388       write(iout,*) "------- SC restrs start -------"
6389       write (iout,*) "Initial duscdiff,duscdiffx"
6390       do i=loc_start,loc_end
6391         write (iout,*) i,(duscdiff(jik,i),jik=1,3),
6392      &                 (duscdiffx(jik,i),jik=1,3)
6393       enddo
6394 #endif
6395       do i=loc_start,loc_end
6396         usc_diff_i=0.0d0 ! argument of Gaussian for single k
6397         guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6398 c       do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
6399 c       write(iout,*) "xxtab, yytab, zztab"
6400 c       write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
6401         do k=1,constr_homology
6402 c
6403           dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6404 c                                    Original sign inverted for calc of gradients (s. Econstr_back)
6405           dyy=-yytpl(k,i)+yytab(i) ! ibid y
6406           dzz=-zztpl(k,i)+zztab(i) ! ibid z
6407 c         write(iout,*) "dxx, dyy, dzz"
6408 c         write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6409 c
6410           usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i)  ! waga_d rmvd from Gaussian argument
6411 c         usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
6412 c         uscdiffk(k)=usc_diff(i)
6413           guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
6414           guscdiff(i)=guscdiff(i)+dexp(usc_diff_i)   !Sum of Gaussians (pk)
6415 c          write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
6416 c     &      xxref(j),yyref(j),zzref(j)
6417         enddo
6418 c
6419 c       Gradient
6420 c
6421 c       Generalized expression for multiple Gaussian acc to that for a single
6422 c       Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014)
6423 c
6424 c       Original implementation
6425 c       sum_guscdiff=guscdiff(i)
6426 c
6427 c       sum_sguscdiff=0.0d0
6428 c       do k=1,constr_homology
6429 c          sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d?
6430 c          sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff
6431 c          sum_sguscdiff=sum_sguscdiff+sguscdiff
6432 c       enddo
6433 c
6434 c       Implementation of new expressions for gradient (Jan. 2015)
6435 c
6436 c       grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !?
6437         do k=1,constr_homology
6438 c
6439 c       New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong
6440 c       before. Now the drivatives should be correct
6441 c
6442           dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6443 c                                  Original sign inverted for calc of gradients (s. Econstr_back)
6444           dyy=-yytpl(k,i)+yytab(i) ! ibid y
6445           dzz=-zztpl(k,i)+zztab(i) ! ibid z
6446 c
6447 c         New implementation
6448 c
6449           sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong!
6450      &                 sigma_d(k,i) ! for the grad wrt r'
6451 c         sum_sguscdiff=sum_sguscdiff+sum_guscdiff
6452 c
6453 c
6454 c        New implementation
6455          sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
6456          do jik=1,3
6457             duscdiff(jik,i-1)=duscdiff(jik,i-1)+
6458      &      sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
6459      &      dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i)
6460             duscdiff(jik,i)=duscdiff(jik,i)+
6461      &      sum_guscdiff*(dXX_Ctab(jik,i)*dxx+
6462      &      dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i)
6463             duscdiffx(jik,i)=duscdiffx(jik,i)+
6464      &      sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+
6465      &      dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i)
6466 c
6467 #ifdef DEBUG
6468              write(iout,*) "jik",jik,"i",i
6469              write(iout,*) "dxx, dyy, dzz"
6470              write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6471              write(iout,*) "guscdiff2(",k,")",guscdiff2(k)
6472 c            write(iout,*) "sum_sguscdiff",sum_sguscdiff
6473 cc           write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i)
6474 c            write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i)
6475 c            write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i)
6476 c            write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i)
6477 c            write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i)
6478 c            write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i)
6479 c            write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i)
6480 c            write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i)
6481 c            write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i)
6482 c            write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1)
6483 c            write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i)
6484 c            write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i)
6485 c            endif
6486 #endif
6487          enddo
6488         enddo
6489 c
6490 c       uscdiff(i)=-dLOG(guscdiff(i)/(ii-1))      ! Weighting by (ii-1) required?
6491 c        usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ?
6492 c
6493 c        write (iout,*) i," uscdiff",uscdiff(i)
6494 c
6495 c Put together deviations from local geometry
6496
6497 c       Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
6498 c      &            wfrag_back(3,i,iset)*uscdiff(i)
6499         Erot=Erot-dLOG(guscdiff(i)/constr_homology)
6500 c       write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps
6501 c       write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s
6502 c       Uconst_back=Uconst_back+usc_diff(i)
6503 c
6504 c     Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?)
6505 c
6506 c     New implment: multiplied by sum_sguscdiff
6507 c
6508
6509       enddo ! (i-loop for dscdiff)
6510
6511 c      endif
6512
6513 #ifdef DEBUG
6514       write(iout,*) "------- SC restrs end -------"
6515         write (iout,*) "------ After SC loop in e_modeller ------"
6516         do i=loc_start,loc_end
6517          write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
6518          write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
6519         enddo
6520       if (waga_theta.eq.1.0d0) then
6521       write (iout,*) "in e_modeller after SC restr end: dutheta"
6522       do i=ithet_start,ithet_end
6523         write (iout,*) i,dutheta(i)
6524       enddo
6525       endif
6526       if (waga_d.eq.1.0d0) then
6527       write (iout,*) "e_modeller after SC loop: duscdiff/x"
6528       do i=1,nres
6529         write (iout,*) i,(duscdiff(j,i),j=1,3)
6530         write (iout,*) i,(duscdiffx(j,i),j=1,3)
6531       enddo
6532       endif
6533 #endif
6534
6535 c Total energy from homology restraints
6536 #ifdef DEBUG
6537       write (iout,*) "odleg",odleg," kat",kat
6538 #endif
6539 c
6540 c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
6541 c
6542 c     ehomology_constr=odleg+kat
6543 c
6544 c     For Lorentzian-type Urestr
6545 c
6546
6547       if (waga_dist.ge.0.0d0) then
6548 c
6549 c          For Gaussian-type Urestr
6550 c
6551         ehomology_constr=(waga_dist*odleg+waga_angle*kat+
6552      &              waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6553 c     write (iout,*) "ehomology_constr=",ehomology_constr
6554       else
6555 c
6556 c          For Lorentzian-type Urestr
6557 c
6558         ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
6559      &              waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6560 c     write (iout,*) "ehomology_constr=",ehomology_constr
6561       endif
6562 #ifdef DEBUG
6563       write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
6564      & "Eval",waga_theta,eval,
6565      &   "Erot",waga_d,Erot
6566       write (iout,*) "ehomology_constr",ehomology_constr
6567 #endif
6568       return
6569 c
6570 c FP 01/15 end
6571 c
6572   748 format(a8,f12.3,a6,f12.3,a7,f12.3)
6573   747 format(a12,i4,i4,i4,f8.3,f8.3)
6574   746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3)
6575   778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3)
6576   779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X,
6577      &       f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3)
6578       end
6579
6580 c------------------------------------------------------------------------------
6581       subroutine etor_d(etors_d)
6582 C 6/23/01 Compute double torsional energy
6583       implicit real*8 (a-h,o-z)
6584       include 'DIMENSIONS'
6585       include 'COMMON.VAR'
6586       include 'COMMON.GEO'
6587       include 'COMMON.LOCAL'
6588       include 'COMMON.TORSION'
6589       include 'COMMON.INTERACT'
6590       include 'COMMON.DERIV'
6591       include 'COMMON.CHAIN'
6592       include 'COMMON.NAMES'
6593       include 'COMMON.IOUNITS'
6594       include 'COMMON.FFIELD'
6595       include 'COMMON.TORCNSTR'
6596       include 'COMMON.CONTROL'
6597       logical lprn
6598 C Set lprn=.true. for debugging
6599       lprn=.false.
6600 c     lprn=.true.
6601       etors_d=0.0D0
6602       do i=iphid_start,iphid_end
6603         etors_d_ii=0.0D0
6604         itori=itortyp(itype(i-2))
6605         itori1=itortyp(itype(i-1))
6606         itori2=itortyp(itype(i))
6607         phii=phi(i)
6608         phii1=phi(i+1)
6609         gloci1=0.0D0
6610         gloci2=0.0D0
6611         do j=1,ntermd_1(itori,itori1,itori2)
6612           v1cij=v1c(1,j,itori,itori1,itori2)
6613           v1sij=v1s(1,j,itori,itori1,itori2)
6614           v2cij=v1c(2,j,itori,itori1,itori2)
6615           v2sij=v1s(2,j,itori,itori1,itori2)
6616           cosphi1=dcos(j*phii)
6617           sinphi1=dsin(j*phii)
6618           cosphi2=dcos(j*phii1)
6619           sinphi2=dsin(j*phii1)
6620           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
6621      &     v2cij*cosphi2+v2sij*sinphi2
6622           if (energy_dec) etors_d_ii=etors_d_ii+
6623      &     v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
6624           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
6625           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
6626         enddo
6627         do k=2,ntermd_2(itori,itori1,itori2)
6628           do l=1,k-1
6629             v1cdij = v2c(k,l,itori,itori1,itori2)
6630             v2cdij = v2c(l,k,itori,itori1,itori2)
6631             v1sdij = v2s(k,l,itori,itori1,itori2)
6632             v2sdij = v2s(l,k,itori,itori1,itori2)
6633             cosphi1p2=dcos(l*phii+(k-l)*phii1)
6634             cosphi1m2=dcos(l*phii-(k-l)*phii1)
6635             sinphi1p2=dsin(l*phii+(k-l)*phii1)
6636             sinphi1m2=dsin(l*phii-(k-l)*phii1)
6637             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6638      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
6639             if (energy_dec) etors_d_ii=etors_d_ii+
6640      &        v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6641      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
6642             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
6643      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
6644             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
6645      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
6646           enddo
6647         enddo
6648         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
6649      &        'etor_d',i,etors_d_ii
6650         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
6651         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
6652 c        write (iout,*) "gloci", gloc(i-3,icg)
6653       enddo
6654       return
6655       end
6656 #endif
6657 c------------------------------------------------------------------------------
6658       subroutine eback_sc_corr(esccor)
6659 c 7/21/2007 Correlations between the backbone-local and side-chain-local
6660 c        conformational states; temporarily implemented as differences
6661 c        between UNRES torsional potentials (dependent on three types of
6662 c        residues) and the torsional potentials dependent on all 20 types
6663 c        of residues computed from AM1  energy surfaces of terminally-blocked
6664 c        amino-acid residues.
6665       implicit real*8 (a-h,o-z)
6666       include 'DIMENSIONS'
6667       include 'COMMON.VAR'
6668       include 'COMMON.GEO'
6669       include 'COMMON.LOCAL'
6670       include 'COMMON.TORSION'
6671       include 'COMMON.SCCOR'
6672       include 'COMMON.INTERACT'
6673       include 'COMMON.DERIV'
6674       include 'COMMON.CHAIN'
6675       include 'COMMON.NAMES'
6676       include 'COMMON.IOUNITS'
6677       include 'COMMON.FFIELD'
6678       include 'COMMON.CONTROL'
6679       logical lprn
6680 C Set lprn=.true. for debugging
6681       lprn=.false.
6682 c      lprn=.true.
6683 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
6684       esccor=0.0D0
6685       do i=itau_start,itau_end
6686         esccor_ii=0.0D0
6687         if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
6688         isccori=isccortyp(itype(i-2))
6689         isccori1=isccortyp(itype(i-1))
6690         phii=phi(i)
6691 cccc  Added 9 May 2012
6692 cc Tauangle is torsional engle depending on the value of first digit
6693 c(see comment below)
6694 cc Omicron is flat angle depending on the value of first digit
6695 c(see comment below)
6696
6697
6698         do intertyp=1,3 !intertyp
6699 cc Added 09 May 2012 (Adasko)
6700 cc  Intertyp means interaction type of backbone mainchain correlation:
6701 c   1 = SC...Ca...Ca...Ca
6702 c   2 = Ca...Ca...Ca...SC
6703 c   3 = SC...Ca...Ca...SCi
6704         gloci=0.0D0
6705         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
6706      &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
6707      &      (itype(i-1).eq.21)))
6708      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
6709      &     .or.(itype(i-2).eq.21)))
6710      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6711      &      (itype(i-1).eq.21)))) cycle
6712         if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
6713         if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
6714      & cycle
6715         do j=1,nterm_sccor(isccori,isccori1)
6716           v1ij=v1sccor(j,intertyp,isccori,isccori1)
6717           v2ij=v2sccor(j,intertyp,isccori,isccori1)
6718           cosphi=dcos(j*tauangle(intertyp,i))
6719           sinphi=dsin(j*tauangle(intertyp,i))
6720           esccor=esccor+v1ij*cosphi+v2ij*sinphi
6721           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6722         enddo
6723         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6724 c        write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6725 c     &gloc_sc(intertyp,i-3,icg)
6726         if (lprn)
6727      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6728      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6729      &  (v1sccor(j,intertyp,itori,itori1),j=1,6)
6730      & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6731         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6732        enddo !intertyp
6733       enddo
6734 c        do i=1,nres
6735 c        write (iout,*) "W@T@F",  gloc_sc(1,i,icg),gloc(i,icg)
6736 c        enddo
6737       return
6738       end
6739 c----------------------------------------------------------------------------
6740       subroutine multibody(ecorr)
6741 C This subroutine calculates multi-body contributions to energy following
6742 C the idea of Skolnick et al. If side chains I and J make a contact and
6743 C at the same time side chains I+1 and J+1 make a contact, an extra
6744 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6745       implicit real*8 (a-h,o-z)
6746       include 'DIMENSIONS'
6747       include 'COMMON.IOUNITS'
6748       include 'COMMON.DERIV'
6749       include 'COMMON.INTERACT'
6750       include 'COMMON.CONTACTS'
6751       double precision gx(3),gx1(3)
6752       logical lprn
6753
6754 C Set lprn=.true. for debugging
6755       lprn=.false.
6756
6757       if (lprn) then
6758         write (iout,'(a)') 'Contact function values:'
6759         do i=nnt,nct-2
6760           write (iout,'(i2,20(1x,i2,f10.5))')
6761      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6762         enddo
6763       endif
6764       ecorr=0.0D0
6765       do i=nnt,nct
6766         do j=1,3
6767           gradcorr(j,i)=0.0D0
6768           gradxorr(j,i)=0.0D0
6769         enddo
6770       enddo
6771       do i=nnt,nct-2
6772
6773         DO ISHIFT = 3,4
6774
6775         i1=i+ishift
6776         num_conti=num_cont(i)
6777         num_conti1=num_cont(i1)
6778         do jj=1,num_conti
6779           j=jcont(jj,i)
6780           do kk=1,num_conti1
6781             j1=jcont(kk,i1)
6782             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6783 cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6784 cd   &                   ' ishift=',ishift
6785 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6786 C The system gains extra energy.
6787               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6788             endif   ! j1==j+-ishift
6789           enddo     ! kk
6790         enddo       ! jj
6791
6792         ENDDO ! ISHIFT
6793
6794       enddo         ! i
6795       return
6796       end
6797 c------------------------------------------------------------------------------
6798       double precision function esccorr(i,j,k,l,jj,kk)
6799       implicit real*8 (a-h,o-z)
6800       include 'DIMENSIONS'
6801       include 'COMMON.IOUNITS'
6802       include 'COMMON.DERIV'
6803       include 'COMMON.INTERACT'
6804       include 'COMMON.CONTACTS'
6805       double precision gx(3),gx1(3)
6806       logical lprn
6807       lprn=.false.
6808       eij=facont(jj,i)
6809       ekl=facont(kk,k)
6810 cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6811 C Calculate the multi-body contribution to energy.
6812 C Calculate multi-body contributions to the gradient.
6813 cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6814 cd   & k,l,(gacont(m,kk,k),m=1,3)
6815       do m=1,3
6816         gx(m) =ekl*gacont(m,jj,i)
6817         gx1(m)=eij*gacont(m,kk,k)
6818         gradxorr(m,i)=gradxorr(m,i)-gx(m)
6819         gradxorr(m,j)=gradxorr(m,j)+gx(m)
6820         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6821         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6822       enddo
6823       do m=i,j-1
6824         do ll=1,3
6825           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6826         enddo
6827       enddo
6828       do m=k,l-1
6829         do ll=1,3
6830           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6831         enddo
6832       enddo
6833       esccorr=-eij*ekl
6834       return
6835       end
6836 c------------------------------------------------------------------------------
6837       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6838 C This subroutine calculates multi-body contributions to hydrogen-bonding
6839       implicit real*8 (a-h,o-z)
6840       include 'DIMENSIONS'
6841       include 'COMMON.IOUNITS'
6842 #ifdef MPI
6843       include "mpif.h"
6844       parameter (max_cont=maxconts)
6845       parameter (max_dim=26)
6846       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6847       double precision zapas(max_dim,maxconts,max_fg_procs),
6848      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6849       common /przechowalnia/ zapas
6850       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6851      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6852 #endif
6853       include 'COMMON.SETUP'
6854       include 'COMMON.FFIELD'
6855       include 'COMMON.DERIV'
6856       include 'COMMON.INTERACT'
6857       include 'COMMON.CONTACTS'
6858       include 'COMMON.CONTROL'
6859       include 'COMMON.LOCAL'
6860       double precision gx(3),gx1(3),time00
6861       logical lprn,ldone
6862
6863 C Set lprn=.true. for debugging
6864       lprn=.false.
6865 #ifdef MPI
6866       n_corr=0
6867       n_corr1=0
6868       if (nfgtasks.le.1) goto 30
6869       if (lprn) then
6870         write (iout,'(a)') 'Contact function values before RECEIVE:'
6871         do i=nnt,nct-2
6872           write (iout,'(2i3,50(1x,i2,f5.2))')
6873      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6874      &    j=1,num_cont_hb(i))
6875         enddo
6876       endif
6877       call flush(iout)
6878       do i=1,ntask_cont_from
6879         ncont_recv(i)=0
6880       enddo
6881       do i=1,ntask_cont_to
6882         ncont_sent(i)=0
6883       enddo
6884 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6885 c     & ntask_cont_to
6886 C Make the list of contacts to send to send to other procesors
6887 c      write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6888 c      call flush(iout)
6889       do i=iturn3_start,iturn3_end
6890 c        write (iout,*) "make contact list turn3",i," num_cont",
6891 c     &    num_cont_hb(i)
6892         call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6893       enddo
6894       do i=iturn4_start,iturn4_end
6895 c        write (iout,*) "make contact list turn4",i," num_cont",
6896 c     &   num_cont_hb(i)
6897         call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6898       enddo
6899       do ii=1,nat_sent
6900         i=iat_sent(ii)
6901 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6902 c     &    num_cont_hb(i)
6903         do j=1,num_cont_hb(i)
6904         do k=1,4
6905           jjc=jcont_hb(j,i)
6906           iproc=iint_sent_local(k,jjc,ii)
6907 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6908           if (iproc.gt.0) then
6909             ncont_sent(iproc)=ncont_sent(iproc)+1
6910             nn=ncont_sent(iproc)
6911             zapas(1,nn,iproc)=i
6912             zapas(2,nn,iproc)=jjc
6913             zapas(3,nn,iproc)=facont_hb(j,i)
6914             zapas(4,nn,iproc)=ees0p(j,i)
6915             zapas(5,nn,iproc)=ees0m(j,i)
6916             zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6917             zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6918             zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6919             zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6920             zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6921             zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6922             zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6923             zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6924             zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6925             zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6926             zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6927             zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6928             zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6929             zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6930             zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6931             zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6932             zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6933             zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6934             zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6935             zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6936             zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6937           endif
6938         enddo
6939         enddo
6940       enddo
6941       if (lprn) then
6942       write (iout,*)
6943      &  "Numbers of contacts to be sent to other processors",
6944      &  (ncont_sent(i),i=1,ntask_cont_to)
6945       write (iout,*) "Contacts sent"
6946       do ii=1,ntask_cont_to
6947         nn=ncont_sent(ii)
6948         iproc=itask_cont_to(ii)
6949         write (iout,*) nn," contacts to processor",iproc,
6950      &   " of CONT_TO_COMM group"
6951         do i=1,nn
6952           write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6953         enddo
6954       enddo
6955       call flush(iout)
6956       endif
6957       CorrelType=477
6958       CorrelID=fg_rank+1
6959       CorrelType1=478
6960       CorrelID1=nfgtasks+fg_rank+1
6961       ireq=0
6962 C Receive the numbers of needed contacts from other processors
6963       do ii=1,ntask_cont_from
6964         iproc=itask_cont_from(ii)
6965         ireq=ireq+1
6966         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6967      &    FG_COMM,req(ireq),IERR)
6968       enddo
6969 c      write (iout,*) "IRECV ended"
6970 c      call flush(iout)
6971 C Send the number of contacts needed by other processors
6972       do ii=1,ntask_cont_to
6973         iproc=itask_cont_to(ii)
6974         ireq=ireq+1
6975         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6976      &    FG_COMM,req(ireq),IERR)
6977       enddo
6978 c      write (iout,*) "ISEND ended"
6979 c      write (iout,*) "number of requests (nn)",ireq
6980       call flush(iout)
6981       if (ireq.gt.0)
6982      &  call MPI_Waitall(ireq,req,status_array,ierr)
6983 c      write (iout,*)
6984 c     &  "Numbers of contacts to be received from other processors",
6985 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6986 c      call flush(iout)
6987 C Receive contacts
6988       ireq=0
6989       do ii=1,ntask_cont_from
6990         iproc=itask_cont_from(ii)
6991         nn=ncont_recv(ii)
6992 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6993 c     &   " of CONT_TO_COMM group"
6994         call flush(iout)
6995         if (nn.gt.0) then
6996           ireq=ireq+1
6997           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6998      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6999 c          write (iout,*) "ireq,req",ireq,req(ireq)
7000         endif
7001       enddo
7002 C Send the contacts to processors that need them
7003       do ii=1,ntask_cont_to
7004         iproc=itask_cont_to(ii)
7005         nn=ncont_sent(ii)
7006 c        write (iout,*) nn," contacts to processor",iproc,
7007 c     &   " of CONT_TO_COMM group"
7008         if (nn.gt.0) then
7009           ireq=ireq+1
7010           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7011      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7012 c          write (iout,*) "ireq,req",ireq,req(ireq)
7013 c          do i=1,nn
7014 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7015 c          enddo
7016         endif
7017       enddo
7018 c      write (iout,*) "number of requests (contacts)",ireq
7019 c      write (iout,*) "req",(req(i),i=1,4)
7020 c      call flush(iout)
7021       if (ireq.gt.0)
7022      & call MPI_Waitall(ireq,req,status_array,ierr)
7023       do iii=1,ntask_cont_from
7024         iproc=itask_cont_from(iii)
7025         nn=ncont_recv(iii)
7026         if (lprn) then
7027         write (iout,*) "Received",nn," contacts from processor",iproc,
7028      &   " of CONT_FROM_COMM group"
7029         call flush(iout)
7030         do i=1,nn
7031           write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
7032         enddo
7033         call flush(iout)
7034         endif
7035         do i=1,nn
7036           ii=zapas_recv(1,i,iii)
7037 c Flag the received contacts to prevent double-counting
7038           jj=-zapas_recv(2,i,iii)
7039 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7040 c          call flush(iout)
7041           nnn=num_cont_hb(ii)+1
7042           num_cont_hb(ii)=nnn
7043           jcont_hb(nnn,ii)=jj
7044           facont_hb(nnn,ii)=zapas_recv(3,i,iii)
7045           ees0p(nnn,ii)=zapas_recv(4,i,iii)
7046           ees0m(nnn,ii)=zapas_recv(5,i,iii)
7047           gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
7048           gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
7049           gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
7050           gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
7051           gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
7052           gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
7053           gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
7054           gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
7055           gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
7056           gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
7057           gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
7058           gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
7059           gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
7060           gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
7061           gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
7062           gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
7063           gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
7064           gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
7065           gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
7066           gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
7067           gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
7068         enddo
7069       enddo
7070       call flush(iout)
7071       if (lprn) then
7072         write (iout,'(a)') 'Contact function values after receive:'
7073         do i=nnt,nct-2
7074           write (iout,'(2i3,50(1x,i3,f5.2))')
7075      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7076      &    j=1,num_cont_hb(i))
7077         enddo
7078         call flush(iout)
7079       endif
7080    30 continue
7081 #endif
7082       if (lprn) then
7083         write (iout,'(a)') 'Contact function values:'
7084         do i=nnt,nct-2
7085           write (iout,'(2i3,50(1x,i3,f5.2))')
7086      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7087      &    j=1,num_cont_hb(i))
7088         enddo
7089       endif
7090       ecorr=0.0D0
7091 C Remove the loop below after debugging !!!
7092       do i=nnt,nct
7093         do j=1,3
7094           gradcorr(j,i)=0.0D0
7095           gradxorr(j,i)=0.0D0
7096         enddo
7097       enddo
7098 C Calculate the local-electrostatic correlation terms
7099       do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
7100         i1=i+1
7101         num_conti=num_cont_hb(i)
7102         num_conti1=num_cont_hb(i+1)
7103         do jj=1,num_conti
7104           j=jcont_hb(jj,i)
7105           jp=iabs(j)
7106           do kk=1,num_conti1
7107             j1=jcont_hb(kk,i1)
7108             jp1=iabs(j1)
7109 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7110 c     &         ' jj=',jj,' kk=',kk
7111             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7112      &          .or. j.lt.0 .and. j1.gt.0) .and.
7113      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7114 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7115 C The system gains extra energy.
7116               ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
7117               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
7118      &            'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
7119               n_corr=n_corr+1
7120             else if (j1.eq.j) then
7121 C Contacts I-J and I-(J+1) occur simultaneously.
7122 C The system loses extra energy.
7123 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
7124             endif
7125           enddo ! kk
7126           do kk=1,num_conti
7127             j1=jcont_hb(kk,i)
7128 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7129 c    &         ' jj=',jj,' kk=',kk
7130             if (j1.eq.j+1) then
7131 C Contacts I-J and (I+1)-J occur simultaneously.
7132 C The system loses extra energy.
7133 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
7134             endif ! j1==j+1
7135           enddo ! kk
7136         enddo ! jj
7137       enddo ! i
7138       return
7139       end
7140 c------------------------------------------------------------------------------
7141       subroutine add_hb_contact(ii,jj,itask)
7142       implicit real*8 (a-h,o-z)
7143       include "DIMENSIONS"
7144       include "COMMON.IOUNITS"
7145       integer max_cont
7146       integer max_dim
7147       parameter (max_cont=maxconts)
7148       parameter (max_dim=26)
7149       include "COMMON.CONTACTS"
7150       double precision zapas(max_dim,maxconts,max_fg_procs),
7151      &  zapas_recv(max_dim,maxconts,max_fg_procs)
7152       common /przechowalnia/ zapas
7153       integer i,j,ii,jj,iproc,itask(4),nn
7154 c      write (iout,*) "itask",itask
7155       do i=1,2
7156         iproc=itask(i)
7157         if (iproc.gt.0) then
7158           do j=1,num_cont_hb(ii)
7159             jjc=jcont_hb(j,ii)
7160 c            write (iout,*) "i",ii," j",jj," jjc",jjc
7161             if (jjc.eq.jj) then
7162               ncont_sent(iproc)=ncont_sent(iproc)+1
7163               nn=ncont_sent(iproc)
7164               zapas(1,nn,iproc)=ii
7165               zapas(2,nn,iproc)=jjc
7166               zapas(3,nn,iproc)=facont_hb(j,ii)
7167               zapas(4,nn,iproc)=ees0p(j,ii)
7168               zapas(5,nn,iproc)=ees0m(j,ii)
7169               zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
7170               zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
7171               zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
7172               zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
7173               zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
7174               zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
7175               zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
7176               zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
7177               zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
7178               zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
7179               zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
7180               zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
7181               zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
7182               zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
7183               zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
7184               zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
7185               zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
7186               zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
7187               zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
7188               zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
7189               zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
7190               exit
7191             endif
7192           enddo
7193         endif
7194       enddo
7195       return
7196       end
7197 c------------------------------------------------------------------------------
7198       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
7199      &  n_corr1)
7200 C This subroutine calculates multi-body contributions to hydrogen-bonding
7201       implicit real*8 (a-h,o-z)
7202       include 'DIMENSIONS'
7203       include 'COMMON.IOUNITS'
7204 #ifdef MPI
7205       include "mpif.h"
7206       parameter (max_cont=maxconts)
7207       parameter (max_dim=70)
7208       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
7209       double precision zapas(max_dim,maxconts,max_fg_procs),
7210      &  zapas_recv(max_dim,maxconts,max_fg_procs)
7211       common /przechowalnia/ zapas
7212       integer status(MPI_STATUS_SIZE),req(maxconts*2),
7213      &  status_array(MPI_STATUS_SIZE,maxconts*2)
7214 #endif
7215       include 'COMMON.SETUP'
7216       include 'COMMON.FFIELD'
7217       include 'COMMON.DERIV'
7218       include 'COMMON.LOCAL'
7219       include 'COMMON.INTERACT'
7220       include 'COMMON.CONTACTS'
7221       include 'COMMON.CHAIN'
7222       include 'COMMON.CONTROL'
7223       double precision gx(3),gx1(3)
7224       integer num_cont_hb_old(maxres)
7225       logical lprn,ldone
7226       double precision eello4,eello5,eelo6,eello_turn6
7227       external eello4,eello5,eello6,eello_turn6
7228 C Set lprn=.true. for debugging
7229       lprn=.false.
7230       eturn6=0.0d0
7231 #ifdef MPI
7232       do i=1,nres
7233         num_cont_hb_old(i)=num_cont_hb(i)
7234       enddo
7235       n_corr=0
7236       n_corr1=0
7237       if (nfgtasks.le.1) goto 30
7238       if (lprn) then
7239         write (iout,'(a)') 'Contact function values before RECEIVE:'
7240         do i=nnt,nct-2
7241           write (iout,'(2i3,50(1x,i2,f5.2))')
7242      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7243      &    j=1,num_cont_hb(i))
7244         enddo
7245       endif
7246       call flush(iout)
7247       do i=1,ntask_cont_from
7248         ncont_recv(i)=0
7249       enddo
7250       do i=1,ntask_cont_to
7251         ncont_sent(i)=0
7252       enddo
7253 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
7254 c     & ntask_cont_to
7255 C Make the list of contacts to send to send to other procesors
7256       do i=iturn3_start,iturn3_end
7257 c        write (iout,*) "make contact list turn3",i," num_cont",
7258 c     &    num_cont_hb(i)
7259         call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
7260       enddo
7261       do i=iturn4_start,iturn4_end
7262 c        write (iout,*) "make contact list turn4",i," num_cont",
7263 c     &   num_cont_hb(i)
7264         call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
7265       enddo
7266       do ii=1,nat_sent
7267         i=iat_sent(ii)
7268 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
7269 c     &    num_cont_hb(i)
7270         do j=1,num_cont_hb(i)
7271         do k=1,4
7272           jjc=jcont_hb(j,i)
7273           iproc=iint_sent_local(k,jjc,ii)
7274 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
7275           if (iproc.ne.0) then
7276             ncont_sent(iproc)=ncont_sent(iproc)+1
7277             nn=ncont_sent(iproc)
7278             zapas(1,nn,iproc)=i
7279             zapas(2,nn,iproc)=jjc
7280             zapas(3,nn,iproc)=d_cont(j,i)
7281             ind=3
7282             do kk=1,3
7283               ind=ind+1
7284               zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
7285             enddo
7286             do kk=1,2
7287               do ll=1,2
7288                 ind=ind+1
7289                 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
7290               enddo
7291             enddo
7292             do jj=1,5
7293               do kk=1,3
7294                 do ll=1,2
7295                   do mm=1,2
7296                     ind=ind+1
7297                     zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
7298                   enddo
7299                 enddo
7300               enddo
7301             enddo
7302           endif
7303         enddo
7304         enddo
7305       enddo
7306       if (lprn) then
7307       write (iout,*)
7308      &  "Numbers of contacts to be sent to other processors",
7309      &  (ncont_sent(i),i=1,ntask_cont_to)
7310       write (iout,*) "Contacts sent"
7311       do ii=1,ntask_cont_to
7312         nn=ncont_sent(ii)
7313         iproc=itask_cont_to(ii)
7314         write (iout,*) nn," contacts to processor",iproc,
7315      &   " of CONT_TO_COMM group"
7316         do i=1,nn
7317           write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
7318         enddo
7319       enddo
7320       call flush(iout)
7321       endif
7322       CorrelType=477
7323       CorrelID=fg_rank+1
7324       CorrelType1=478
7325       CorrelID1=nfgtasks+fg_rank+1
7326       ireq=0
7327 C Receive the numbers of needed contacts from other processors
7328       do ii=1,ntask_cont_from
7329         iproc=itask_cont_from(ii)
7330         ireq=ireq+1
7331         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
7332      &    FG_COMM,req(ireq),IERR)
7333       enddo
7334 c      write (iout,*) "IRECV ended"
7335 c      call flush(iout)
7336 C Send the number of contacts needed by other processors
7337       do ii=1,ntask_cont_to
7338         iproc=itask_cont_to(ii)
7339         ireq=ireq+1
7340         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
7341      &    FG_COMM,req(ireq),IERR)
7342       enddo
7343 c      write (iout,*) "ISEND ended"
7344 c      write (iout,*) "number of requests (nn)",ireq
7345       call flush(iout)
7346       if (ireq.gt.0)
7347      &  call MPI_Waitall(ireq,req,status_array,ierr)
7348 c      write (iout,*)
7349 c     &  "Numbers of contacts to be received from other processors",
7350 c     &  (ncont_recv(i),i=1,ntask_cont_from)
7351 c      call flush(iout)
7352 C Receive contacts
7353       ireq=0
7354       do ii=1,ntask_cont_from
7355         iproc=itask_cont_from(ii)
7356         nn=ncont_recv(ii)
7357 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
7358 c     &   " of CONT_TO_COMM group"
7359         call flush(iout)
7360         if (nn.gt.0) then
7361           ireq=ireq+1
7362           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
7363      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7364 c          write (iout,*) "ireq,req",ireq,req(ireq)
7365         endif
7366       enddo
7367 C Send the contacts to processors that need them
7368       do ii=1,ntask_cont_to
7369         iproc=itask_cont_to(ii)
7370         nn=ncont_sent(ii)
7371 c        write (iout,*) nn," contacts to processor",iproc,
7372 c     &   " of CONT_TO_COMM group"
7373         if (nn.gt.0) then
7374           ireq=ireq+1
7375           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7376      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7377 c          write (iout,*) "ireq,req",ireq,req(ireq)
7378 c          do i=1,nn
7379 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7380 c          enddo
7381         endif
7382       enddo
7383 c      write (iout,*) "number of requests (contacts)",ireq
7384 c      write (iout,*) "req",(req(i),i=1,4)
7385 c      call flush(iout)
7386       if (ireq.gt.0)
7387      & call MPI_Waitall(ireq,req,status_array,ierr)
7388       do iii=1,ntask_cont_from
7389         iproc=itask_cont_from(iii)
7390         nn=ncont_recv(iii)
7391         if (lprn) then
7392         write (iout,*) "Received",nn," contacts from processor",iproc,
7393      &   " of CONT_FROM_COMM group"
7394         call flush(iout)
7395         do i=1,nn
7396           write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
7397         enddo
7398         call flush(iout)
7399         endif
7400         do i=1,nn
7401           ii=zapas_recv(1,i,iii)
7402 c Flag the received contacts to prevent double-counting
7403           jj=-zapas_recv(2,i,iii)
7404 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7405 c          call flush(iout)
7406           nnn=num_cont_hb(ii)+1
7407           num_cont_hb(ii)=nnn
7408           jcont_hb(nnn,ii)=jj
7409           d_cont(nnn,ii)=zapas_recv(3,i,iii)
7410           ind=3
7411           do kk=1,3
7412             ind=ind+1
7413             grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
7414           enddo
7415           do kk=1,2
7416             do ll=1,2
7417               ind=ind+1
7418               a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
7419             enddo
7420           enddo
7421           do jj=1,5
7422             do kk=1,3
7423               do ll=1,2
7424                 do mm=1,2
7425                   ind=ind+1
7426                   a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
7427                 enddo
7428               enddo
7429             enddo
7430           enddo
7431         enddo
7432       enddo
7433       call flush(iout)
7434       if (lprn) then
7435         write (iout,'(a)') 'Contact function values after receive:'
7436         do i=nnt,nct-2
7437           write (iout,'(2i3,50(1x,i3,5f6.3))')
7438      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7439      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7440         enddo
7441         call flush(iout)
7442       endif
7443    30 continue
7444 #endif
7445       if (lprn) then
7446         write (iout,'(a)') 'Contact function values:'
7447         do i=nnt,nct-2
7448           write (iout,'(2i3,50(1x,i2,5f6.3))')
7449      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7450      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7451         enddo
7452       endif
7453       ecorr=0.0D0
7454       ecorr5=0.0d0
7455       ecorr6=0.0d0
7456 C Remove the loop below after debugging !!!
7457       do i=nnt,nct
7458         do j=1,3
7459           gradcorr(j,i)=0.0D0
7460           gradxorr(j,i)=0.0D0
7461         enddo
7462       enddo
7463 C Calculate the dipole-dipole interaction energies
7464       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
7465       do i=iatel_s,iatel_e+1
7466         num_conti=num_cont_hb(i)
7467         do jj=1,num_conti
7468           j=jcont_hb(jj,i)
7469 #ifdef MOMENT
7470           call dipole(i,j,jj)
7471 #endif
7472         enddo
7473       enddo
7474       endif
7475 C Calculate the local-electrostatic correlation terms
7476 c                write (iout,*) "gradcorr5 in eello5 before loop"
7477 c                do iii=1,nres
7478 c                  write (iout,'(i5,3f10.5)')
7479 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7480 c                enddo
7481       do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
7482 c        write (iout,*) "corr loop i",i
7483         i1=i+1
7484         num_conti=num_cont_hb(i)
7485         num_conti1=num_cont_hb(i+1)
7486         do jj=1,num_conti
7487           j=jcont_hb(jj,i)
7488           jp=iabs(j)
7489           do kk=1,num_conti1
7490             j1=jcont_hb(kk,i1)
7491             jp1=iabs(j1)
7492 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7493 c     &         ' jj=',jj,' kk=',kk
7494 c            if (j1.eq.j+1 .or. j1.eq.j-1) then
7495             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7496      &          .or. j.lt.0 .and. j1.gt.0) .and.
7497      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7498 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7499 C The system gains extra energy.
7500               n_corr=n_corr+1
7501               sqd1=dsqrt(d_cont(jj,i))
7502               sqd2=dsqrt(d_cont(kk,i1))
7503               sred_geom = sqd1*sqd2
7504               IF (sred_geom.lt.cutoff_corr) THEN
7505                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
7506      &            ekont,fprimcont)
7507 cd               write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
7508 cd     &         ' jj=',jj,' kk=',kk
7509                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
7510                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
7511                 do l=1,3
7512                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
7513                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
7514                 enddo
7515                 n_corr1=n_corr1+1
7516 cd               write (iout,*) 'sred_geom=',sred_geom,
7517 cd     &          ' ekont=',ekont,' fprim=',fprimcont,
7518 cd     &          ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
7519 cd               write (iout,*) "g_contij",g_contij
7520 cd               write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
7521 cd               write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
7522                 call calc_eello(i,jp,i+1,jp1,jj,kk)
7523                 if (wcorr4.gt.0.0d0)
7524      &            ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
7525                   if (energy_dec.and.wcorr4.gt.0.0d0)
7526      1                 write (iout,'(a6,4i5,0pf7.3)')
7527      2                'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
7528 c                write (iout,*) "gradcorr5 before eello5"
7529 c                do iii=1,nres
7530 c                  write (iout,'(i5,3f10.5)')
7531 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7532 c                enddo
7533                 if (wcorr5.gt.0.0d0)
7534      &            ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
7535 c                write (iout,*) "gradcorr5 after eello5"
7536 c                do iii=1,nres
7537 c                  write (iout,'(i5,3f10.5)')
7538 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7539 c                enddo
7540                   if (energy_dec.and.wcorr5.gt.0.0d0)
7541      1                 write (iout,'(a6,4i5,0pf7.3)')
7542      2                'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
7543 cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
7544 cd                write(2,*)'ijkl',i,jp,i+1,jp1
7545                 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
7546      &               .or. wturn6.eq.0.0d0))then
7547 cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
7548                   ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
7549                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7550      1                'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
7551 cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
7552 cd     &            'ecorr6=',ecorr6
7553 cd                write (iout,'(4e15.5)') sred_geom,
7554 cd     &          dabs(eello4(i,jp,i+1,jp1,jj,kk)),
7555 cd     &          dabs(eello5(i,jp,i+1,jp1,jj,kk)),
7556 cd     &          dabs(eello6(i,jp,i+1,jp1,jj,kk))
7557                 else if (wturn6.gt.0.0d0
7558      &            .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
7559 cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
7560                   eturn6=eturn6+eello_turn6(i,jj,kk)
7561                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7562      1                 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
7563 cd                  write (2,*) 'multibody_eello:eturn6',eturn6
7564                 endif
7565               ENDIF
7566 1111          continue
7567             endif
7568           enddo ! kk
7569         enddo ! jj
7570       enddo ! i
7571       do i=1,nres
7572         num_cont_hb(i)=num_cont_hb_old(i)
7573       enddo
7574 c                write (iout,*) "gradcorr5 in eello5"
7575 c                do iii=1,nres
7576 c                  write (iout,'(i5,3f10.5)')
7577 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7578 c                enddo
7579       return
7580       end
7581 c------------------------------------------------------------------------------
7582       subroutine add_hb_contact_eello(ii,jj,itask)
7583       implicit real*8 (a-h,o-z)
7584       include "DIMENSIONS"
7585       include "COMMON.IOUNITS"
7586       integer max_cont
7587       integer max_dim
7588       parameter (max_cont=maxconts)
7589       parameter (max_dim=70)
7590       include "COMMON.CONTACTS"
7591       double precision zapas(max_dim,maxconts,max_fg_procs),
7592      &  zapas_recv(max_dim,maxconts,max_fg_procs)
7593       common /przechowalnia/ zapas
7594       integer i,j,ii,jj,iproc,itask(4),nn
7595 c      write (iout,*) "itask",itask
7596       do i=1,2
7597         iproc=itask(i)
7598         if (iproc.gt.0) then
7599           do j=1,num_cont_hb(ii)
7600             jjc=jcont_hb(j,ii)
7601 c            write (iout,*) "send turns i",ii," j",jj," jjc",jjc
7602             if (jjc.eq.jj) then
7603               ncont_sent(iproc)=ncont_sent(iproc)+1
7604               nn=ncont_sent(iproc)
7605               zapas(1,nn,iproc)=ii
7606               zapas(2,nn,iproc)=jjc
7607               zapas(3,nn,iproc)=d_cont(j,ii)
7608               ind=3
7609               do kk=1,3
7610                 ind=ind+1
7611                 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
7612               enddo
7613               do kk=1,2
7614                 do ll=1,2
7615                   ind=ind+1
7616                   zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
7617                 enddo
7618               enddo
7619               do jj=1,5
7620                 do kk=1,3
7621                   do ll=1,2
7622                     do mm=1,2
7623                       ind=ind+1
7624                       zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
7625                     enddo
7626                   enddo
7627                 enddo
7628               enddo
7629               exit
7630             endif
7631           enddo
7632         endif
7633       enddo
7634       return
7635       end
7636 c------------------------------------------------------------------------------
7637       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
7638       implicit real*8 (a-h,o-z)
7639       include 'DIMENSIONS'
7640       include 'COMMON.IOUNITS'
7641       include 'COMMON.DERIV'
7642       include 'COMMON.INTERACT'
7643       include 'COMMON.CONTACTS'
7644       double precision gx(3),gx1(3)
7645       logical lprn
7646       lprn=.false.
7647       eij=facont_hb(jj,i)
7648       ekl=facont_hb(kk,k)
7649       ees0pij=ees0p(jj,i)
7650       ees0pkl=ees0p(kk,k)
7651       ees0mij=ees0m(jj,i)
7652       ees0mkl=ees0m(kk,k)
7653       ekont=eij*ekl
7654       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
7655 cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
7656 C Following 4 lines for diagnostics.
7657 cd    ees0pkl=0.0D0
7658 cd    ees0pij=1.0D0
7659 cd    ees0mkl=0.0D0
7660 cd    ees0mij=1.0D0
7661 c      write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
7662 c     & 'Contacts ',i,j,
7663 c     & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
7664 c     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
7665 c     & 'gradcorr_long'
7666 C Calculate the multi-body contribution to energy.
7667 c      ecorr=ecorr+ekont*ees
7668 C Calculate multi-body contributions to the gradient.
7669       coeffpees0pij=coeffp*ees0pij
7670       coeffmees0mij=coeffm*ees0mij
7671       coeffpees0pkl=coeffp*ees0pkl
7672       coeffmees0mkl=coeffm*ees0mkl
7673       do ll=1,3
7674 cgrad        ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
7675         gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
7676      &  -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
7677      &  coeffmees0mkl*gacontm_hb1(ll,jj,i))
7678         gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
7679      &  -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
7680      &  coeffmees0mkl*gacontm_hb2(ll,jj,i))
7681 cgrad        ghalfk=ees*eij*gacont_hbr(ll,kk,k)
7682         gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
7683      &  -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
7684      &  coeffmees0mij*gacontm_hb1(ll,kk,k))
7685         gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
7686      &  -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
7687      &  coeffmees0mij*gacontm_hb2(ll,kk,k))
7688         gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
7689      &     ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
7690      &     coeffmees0mkl*gacontm_hb3(ll,jj,i))
7691         gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
7692         gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
7693         gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
7694      &     ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
7695      &     coeffmees0mij*gacontm_hb3(ll,kk,k))
7696         gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
7697         gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
7698 c        write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
7699       enddo
7700 c      write (iout,*)
7701 cgrad      do m=i+1,j-1
7702 cgrad        do ll=1,3
7703 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
7704 cgrad     &     ees*ekl*gacont_hbr(ll,jj,i)-
7705 cgrad     &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
7706 cgrad     &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7707 cgrad        enddo
7708 cgrad      enddo
7709 cgrad      do m=k+1,l-1
7710 cgrad        do ll=1,3
7711 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
7712 cgrad     &     ees*eij*gacont_hbr(ll,kk,k)-
7713 cgrad     &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7714 cgrad     &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7715 cgrad        enddo
7716 cgrad      enddo
7717 c      write (iout,*) "ehbcorr",ekont*ees
7718       ehbcorr=ekont*ees
7719       return
7720       end
7721 #ifdef MOMENT
7722 C---------------------------------------------------------------------------
7723       subroutine dipole(i,j,jj)
7724       implicit real*8 (a-h,o-z)
7725       include 'DIMENSIONS'
7726       include 'COMMON.IOUNITS'
7727       include 'COMMON.CHAIN'
7728       include 'COMMON.FFIELD'
7729       include 'COMMON.DERIV'
7730       include 'COMMON.INTERACT'
7731       include 'COMMON.CONTACTS'
7732       include 'COMMON.TORSION'
7733       include 'COMMON.VAR'
7734       include 'COMMON.GEO'
7735       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7736      &  auxmat(2,2)
7737       iti1 = itortyp(itype(i+1))
7738       if (j.lt.nres-1) then
7739         itj1 = itortyp(itype(j+1))
7740       else
7741         itj1=ntortyp+1
7742       endif
7743       do iii=1,2
7744         dipi(iii,1)=Ub2(iii,i)
7745         dipderi(iii)=Ub2der(iii,i)
7746         dipi(iii,2)=b1(iii,iti1)
7747         dipj(iii,1)=Ub2(iii,j)
7748         dipderj(iii)=Ub2der(iii,j)
7749         dipj(iii,2)=b1(iii,itj1)
7750       enddo
7751       kkk=0
7752       do iii=1,2
7753         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7754         do jjj=1,2
7755           kkk=kkk+1
7756           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7757         enddo
7758       enddo
7759       do kkk=1,5
7760         do lll=1,3
7761           mmm=0
7762           do iii=1,2
7763             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7764      &        auxvec(1))
7765             do jjj=1,2
7766               mmm=mmm+1
7767               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7768             enddo
7769           enddo
7770         enddo
7771       enddo
7772       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7773       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7774       do iii=1,2
7775         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7776       enddo
7777       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7778       do iii=1,2
7779         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7780       enddo
7781       return
7782       end
7783 #endif
7784 C---------------------------------------------------------------------------
7785       subroutine calc_eello(i,j,k,l,jj,kk)
7786 C
7787 C This subroutine computes matrices and vectors needed to calculate
7788 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7789 C
7790       implicit real*8 (a-h,o-z)
7791       include 'DIMENSIONS'
7792       include 'COMMON.IOUNITS'
7793       include 'COMMON.CHAIN'
7794       include 'COMMON.DERIV'
7795       include 'COMMON.INTERACT'
7796       include 'COMMON.CONTACTS'
7797       include 'COMMON.TORSION'
7798       include 'COMMON.VAR'
7799       include 'COMMON.GEO'
7800       include 'COMMON.FFIELD'
7801       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7802      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7803       logical lprn
7804       common /kutas/ lprn
7805 cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7806 cd     & ' jj=',jj,' kk=',kk
7807 cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7808 cd      write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7809 cd      write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7810       do iii=1,2
7811         do jjj=1,2
7812           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7813           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7814         enddo
7815       enddo
7816       call transpose2(aa1(1,1),aa1t(1,1))
7817       call transpose2(aa2(1,1),aa2t(1,1))
7818       do kkk=1,5
7819         do lll=1,3
7820           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7821      &      aa1tder(1,1,lll,kkk))
7822           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7823      &      aa2tder(1,1,lll,kkk))
7824         enddo
7825       enddo
7826       if (l.eq.j+1) then
7827 C parallel orientation of the two CA-CA-CA frames.
7828         if (i.gt.1) then
7829           iti=itortyp(itype(i))
7830         else
7831           iti=ntortyp+1
7832         endif
7833         itk1=itortyp(itype(k+1))
7834         itj=itortyp(itype(j))
7835         if (l.lt.nres-1) then
7836           itl1=itortyp(itype(l+1))
7837         else
7838           itl1=ntortyp+1
7839         endif
7840 C A1 kernel(j+1) A2T
7841 cd        do iii=1,2
7842 cd          write (iout,'(3f10.5,5x,3f10.5)')
7843 cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7844 cd        enddo
7845         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7846      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7847      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7848 C Following matrices are needed only for 6-th order cumulants
7849         IF (wcorr6.gt.0.0d0) THEN
7850         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7851      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7852      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7853         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7854      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7855      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7856      &   ADtEAderx(1,1,1,1,1,1))
7857         lprn=.false.
7858         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7859      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7860      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7861      &   ADtEA1derx(1,1,1,1,1,1))
7862         ENDIF
7863 C End 6-th order cumulants
7864 cd        lprn=.false.
7865 cd        if (lprn) then
7866 cd        write (2,*) 'In calc_eello6'
7867 cd        do iii=1,2
7868 cd          write (2,*) 'iii=',iii
7869 cd          do kkk=1,5
7870 cd            write (2,*) 'kkk=',kkk
7871 cd            do jjj=1,2
7872 cd              write (2,'(3(2f10.5),5x)')
7873 cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7874 cd            enddo
7875 cd          enddo
7876 cd        enddo
7877 cd        endif
7878         call transpose2(EUgder(1,1,k),auxmat(1,1))
7879         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7880         call transpose2(EUg(1,1,k),auxmat(1,1))
7881         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7882         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7883         do iii=1,2
7884           do kkk=1,5
7885             do lll=1,3
7886               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7887      &          EAEAderx(1,1,lll,kkk,iii,1))
7888             enddo
7889           enddo
7890         enddo
7891 C A1T kernel(i+1) A2
7892         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7893      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7894      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7895 C Following matrices are needed only for 6-th order cumulants
7896         IF (wcorr6.gt.0.0d0) THEN
7897         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7898      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7899      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7900         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7901      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7902      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7903      &   ADtEAderx(1,1,1,1,1,2))
7904         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7905      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7906      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7907      &   ADtEA1derx(1,1,1,1,1,2))
7908         ENDIF
7909 C End 6-th order cumulants
7910         call transpose2(EUgder(1,1,l),auxmat(1,1))
7911         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7912         call transpose2(EUg(1,1,l),auxmat(1,1))
7913         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7914         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7915         do iii=1,2
7916           do kkk=1,5
7917             do lll=1,3
7918               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7919      &          EAEAderx(1,1,lll,kkk,iii,2))
7920             enddo
7921           enddo
7922         enddo
7923 C AEAb1 and AEAb2
7924 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7925 C They are needed only when the fifth- or the sixth-order cumulants are
7926 C indluded.
7927         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7928         call transpose2(AEA(1,1,1),auxmat(1,1))
7929         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7930         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7931         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7932         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7933         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7934         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7935         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7936         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7937         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7938         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7939         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7940         call transpose2(AEA(1,1,2),auxmat(1,1))
7941         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7942         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7943         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7944         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7945         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7946         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7947         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7948         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7949         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7950         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7951         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7952 C Calculate the Cartesian derivatives of the vectors.
7953         do iii=1,2
7954           do kkk=1,5
7955             do lll=1,3
7956               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7957               call matvec2(auxmat(1,1),b1(1,iti),
7958      &          AEAb1derx(1,lll,kkk,iii,1,1))
7959               call matvec2(auxmat(1,1),Ub2(1,i),
7960      &          AEAb2derx(1,lll,kkk,iii,1,1))
7961               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7962      &          AEAb1derx(1,lll,kkk,iii,2,1))
7963               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7964      &          AEAb2derx(1,lll,kkk,iii,2,1))
7965               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7966               call matvec2(auxmat(1,1),b1(1,itj),
7967      &          AEAb1derx(1,lll,kkk,iii,1,2))
7968               call matvec2(auxmat(1,1),Ub2(1,j),
7969      &          AEAb2derx(1,lll,kkk,iii,1,2))
7970               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7971      &          AEAb1derx(1,lll,kkk,iii,2,2))
7972               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7973      &          AEAb2derx(1,lll,kkk,iii,2,2))
7974             enddo
7975           enddo
7976         enddo
7977         ENDIF
7978 C End vectors
7979       else
7980 C Antiparallel orientation of the two CA-CA-CA frames.
7981         if (i.gt.1) then
7982           iti=itortyp(itype(i))
7983         else
7984           iti=ntortyp+1
7985         endif
7986         itk1=itortyp(itype(k+1))
7987         itl=itortyp(itype(l))
7988         itj=itortyp(itype(j))
7989         if (j.lt.nres-1) then
7990           itj1=itortyp(itype(j+1))
7991         else
7992           itj1=ntortyp+1
7993         endif
7994 C A2 kernel(j-1)T A1T
7995         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7996      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7997      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7998 C Following matrices are needed only for 6-th order cumulants
7999         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8000      &     j.eq.i+4 .and. l.eq.i+3)) THEN
8001         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8002      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
8003      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
8004         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8005      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
8006      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
8007      &   ADtEAderx(1,1,1,1,1,1))
8008         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8009      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
8010      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
8011      &   ADtEA1derx(1,1,1,1,1,1))
8012         ENDIF
8013 C End 6-th order cumulants
8014         call transpose2(EUgder(1,1,k),auxmat(1,1))
8015         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
8016         call transpose2(EUg(1,1,k),auxmat(1,1))
8017         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
8018         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
8019         do iii=1,2
8020           do kkk=1,5
8021             do lll=1,3
8022               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8023      &          EAEAderx(1,1,lll,kkk,iii,1))
8024             enddo
8025           enddo
8026         enddo
8027 C A2T kernel(i+1)T A1
8028         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8029      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
8030      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
8031 C Following matrices are needed only for 6-th order cumulants
8032         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8033      &     j.eq.i+4 .and. l.eq.i+3)) THEN
8034         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8035      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
8036      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
8037         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8038      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
8039      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
8040      &   ADtEAderx(1,1,1,1,1,2))
8041         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8042      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
8043      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
8044      &   ADtEA1derx(1,1,1,1,1,2))
8045         ENDIF
8046 C End 6-th order cumulants
8047         call transpose2(EUgder(1,1,j),auxmat(1,1))
8048         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
8049         call transpose2(EUg(1,1,j),auxmat(1,1))
8050         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
8051         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
8052         do iii=1,2
8053           do kkk=1,5
8054             do lll=1,3
8055               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8056      &          EAEAderx(1,1,lll,kkk,iii,2))
8057             enddo
8058           enddo
8059         enddo
8060 C AEAb1 and AEAb2
8061 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
8062 C They are needed only when the fifth- or the sixth-order cumulants are
8063 C indluded.
8064         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
8065      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
8066         call transpose2(AEA(1,1,1),auxmat(1,1))
8067         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
8068         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
8069         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
8070         call transpose2(AEAderg(1,1,1),auxmat(1,1))
8071         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
8072         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
8073         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
8074         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
8075         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
8076         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
8077         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
8078         call transpose2(AEA(1,1,2),auxmat(1,1))
8079         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
8080         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
8081         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
8082         call transpose2(AEAderg(1,1,2),auxmat(1,1))
8083         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
8084         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
8085         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
8086         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
8087         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
8088         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
8089         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
8090 C Calculate the Cartesian derivatives of the vectors.
8091         do iii=1,2
8092           do kkk=1,5
8093             do lll=1,3
8094               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
8095               call matvec2(auxmat(1,1),b1(1,iti),
8096      &          AEAb1derx(1,lll,kkk,iii,1,1))
8097               call matvec2(auxmat(1,1),Ub2(1,i),
8098      &          AEAb2derx(1,lll,kkk,iii,1,1))
8099               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8100      &          AEAb1derx(1,lll,kkk,iii,2,1))
8101               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
8102      &          AEAb2derx(1,lll,kkk,iii,2,1))
8103               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
8104               call matvec2(auxmat(1,1),b1(1,itl),
8105      &          AEAb1derx(1,lll,kkk,iii,1,2))
8106               call matvec2(auxmat(1,1),Ub2(1,l),
8107      &          AEAb2derx(1,lll,kkk,iii,1,2))
8108               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
8109      &          AEAb1derx(1,lll,kkk,iii,2,2))
8110               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
8111      &          AEAb2derx(1,lll,kkk,iii,2,2))
8112             enddo
8113           enddo
8114         enddo
8115         ENDIF
8116 C End vectors
8117       endif
8118       return
8119       end
8120 C---------------------------------------------------------------------------
8121       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
8122      &  KK,KKderg,AKA,AKAderg,AKAderx)
8123       implicit none
8124       integer nderg
8125       logical transp
8126       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
8127      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
8128      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
8129       integer iii,kkk,lll
8130       integer jjj,mmm
8131       logical lprn
8132       common /kutas/ lprn
8133       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
8134       do iii=1,nderg
8135         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
8136      &    AKAderg(1,1,iii))
8137       enddo
8138 cd      if (lprn) write (2,*) 'In kernel'
8139       do kkk=1,5
8140 cd        if (lprn) write (2,*) 'kkk=',kkk
8141         do lll=1,3
8142           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
8143      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
8144 cd          if (lprn) then
8145 cd            write (2,*) 'lll=',lll
8146 cd            write (2,*) 'iii=1'
8147 cd            do jjj=1,2
8148 cd              write (2,'(3(2f10.5),5x)')
8149 cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
8150 cd            enddo
8151 cd          endif
8152           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
8153      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
8154 cd          if (lprn) then
8155 cd            write (2,*) 'lll=',lll
8156 cd            write (2,*) 'iii=2'
8157 cd            do jjj=1,2
8158 cd              write (2,'(3(2f10.5),5x)')
8159 cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
8160 cd            enddo
8161 cd          endif
8162         enddo
8163       enddo
8164       return
8165       end
8166 C---------------------------------------------------------------------------
8167       double precision function eello4(i,j,k,l,jj,kk)
8168       implicit real*8 (a-h,o-z)
8169       include 'DIMENSIONS'
8170       include 'COMMON.IOUNITS'
8171       include 'COMMON.CHAIN'
8172       include 'COMMON.DERIV'
8173       include 'COMMON.INTERACT'
8174       include 'COMMON.CONTACTS'
8175       include 'COMMON.TORSION'
8176       include 'COMMON.VAR'
8177       include 'COMMON.GEO'
8178       double precision pizda(2,2),ggg1(3),ggg2(3)
8179 cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
8180 cd        eello4=0.0d0
8181 cd        return
8182 cd      endif
8183 cd      print *,'eello4:',i,j,k,l,jj,kk
8184 cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
8185 cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
8186 cold      eij=facont_hb(jj,i)
8187 cold      ekl=facont_hb(kk,k)
8188 cold      ekont=eij*ekl
8189       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
8190 cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
8191       gcorr_loc(k-1)=gcorr_loc(k-1)
8192      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
8193       if (l.eq.j+1) then
8194         gcorr_loc(l-1)=gcorr_loc(l-1)
8195      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8196       else
8197         gcorr_loc(j-1)=gcorr_loc(j-1)
8198      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8199       endif
8200       do iii=1,2
8201         do kkk=1,5
8202           do lll=1,3
8203             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
8204      &                        -EAEAderx(2,2,lll,kkk,iii,1)
8205 cd            derx(lll,kkk,iii)=0.0d0
8206           enddo
8207         enddo
8208       enddo
8209 cd      gcorr_loc(l-1)=0.0d0
8210 cd      gcorr_loc(j-1)=0.0d0
8211 cd      gcorr_loc(k-1)=0.0d0
8212 cd      eel4=1.0d0
8213 cd      write (iout,*)'Contacts have occurred for peptide groups',
8214 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
8215 cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
8216       if (j.lt.nres-1) then
8217         j1=j+1
8218         j2=j-1
8219       else
8220         j1=j-1
8221         j2=j-2
8222       endif
8223       if (l.lt.nres-1) then
8224         l1=l+1
8225         l2=l-1
8226       else
8227         l1=l-1
8228         l2=l-2
8229       endif
8230       do ll=1,3
8231 cgrad        ggg1(ll)=eel4*g_contij(ll,1)
8232 cgrad        ggg2(ll)=eel4*g_contij(ll,2)
8233         glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
8234         glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
8235 cgrad        ghalf=0.5d0*ggg1(ll)
8236         gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
8237         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
8238         gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
8239         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
8240         gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
8241         gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
8242 cgrad        ghalf=0.5d0*ggg2(ll)
8243         gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
8244         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
8245         gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
8246         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
8247         gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
8248         gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
8249       enddo
8250 cgrad      do m=i+1,j-1
8251 cgrad        do ll=1,3
8252 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
8253 cgrad        enddo
8254 cgrad      enddo
8255 cgrad      do m=k+1,l-1
8256 cgrad        do ll=1,3
8257 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
8258 cgrad        enddo
8259 cgrad      enddo
8260 cgrad      do m=i+2,j2
8261 cgrad        do ll=1,3
8262 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
8263 cgrad        enddo
8264 cgrad      enddo
8265 cgrad      do m=k+2,l2
8266 cgrad        do ll=1,3
8267 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
8268 cgrad        enddo
8269 cgrad      enddo
8270 cd      do iii=1,nres-3
8271 cd        write (2,*) iii,gcorr_loc(iii)
8272 cd      enddo
8273       eello4=ekont*eel4
8274 cd      write (2,*) 'ekont',ekont
8275 cd      write (iout,*) 'eello4',ekont*eel4
8276       return
8277       end
8278 C---------------------------------------------------------------------------
8279       double precision function eello5(i,j,k,l,jj,kk)
8280       implicit real*8 (a-h,o-z)
8281       include 'DIMENSIONS'
8282       include 'COMMON.IOUNITS'
8283       include 'COMMON.CHAIN'
8284       include 'COMMON.DERIV'
8285       include 'COMMON.INTERACT'
8286       include 'COMMON.CONTACTS'
8287       include 'COMMON.TORSION'
8288       include 'COMMON.VAR'
8289       include 'COMMON.GEO'
8290       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
8291       double precision ggg1(3),ggg2(3)
8292 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8293 C                                                                              C
8294 C                            Parallel chains                                   C
8295 C                                                                              C
8296 C          o             o                   o             o                   C
8297 C         /l\           / \             \   / \           / \   /              C
8298 C        /   \         /   \             \ /   \         /   \ /               C
8299 C       j| o |l1       | o |              o| o |         | o |o                C
8300 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
8301 C      \i/   \         /   \ /             /   \         /   \                 C
8302 C       o    k1             o                                                  C
8303 C         (I)          (II)                (III)          (IV)                 C
8304 C                                                                              C
8305 C      eello5_1        eello5_2            eello5_3       eello5_4             C
8306 C                                                                              C
8307 C                            Antiparallel chains                               C
8308 C                                                                              C
8309 C          o             o                   o             o                   C
8310 C         /j\           / \             \   / \           / \   /              C
8311 C        /   \         /   \             \ /   \         /   \ /               C
8312 C      j1| o |l        | o |              o| o |         | o |o                C
8313 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
8314 C      \i/   \         /   \ /             /   \         /   \                 C
8315 C       o     k1            o                                                  C
8316 C         (I)          (II)                (III)          (IV)                 C
8317 C                                                                              C
8318 C      eello5_1        eello5_2            eello5_3       eello5_4             C
8319 C                                                                              C
8320 C o denotes a local interaction, vertical lines an electrostatic interaction.  C
8321 C                                                                              C
8322 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8323 cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
8324 cd        eello5=0.0d0
8325 cd        return
8326 cd      endif
8327 cd      write (iout,*)
8328 cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
8329 cd     &   ' and',k,l
8330       itk=itortyp(itype(k))
8331       itl=itortyp(itype(l))
8332       itj=itortyp(itype(j))
8333       eello5_1=0.0d0
8334       eello5_2=0.0d0
8335       eello5_3=0.0d0
8336       eello5_4=0.0d0
8337 cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
8338 cd     &   eel5_3_num,eel5_4_num)
8339       do iii=1,2
8340         do kkk=1,5
8341           do lll=1,3
8342             derx(lll,kkk,iii)=0.0d0
8343           enddo
8344         enddo
8345       enddo
8346 cd      eij=facont_hb(jj,i)
8347 cd      ekl=facont_hb(kk,k)
8348 cd      ekont=eij*ekl
8349 cd      write (iout,*)'Contacts have occurred for peptide groups',
8350 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
8351 cd      goto 1111
8352 C Contribution from the graph I.
8353 cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
8354 cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
8355       call transpose2(EUg(1,1,k),auxmat(1,1))
8356       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
8357       vv(1)=pizda(1,1)-pizda(2,2)
8358       vv(2)=pizda(1,2)+pizda(2,1)
8359       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
8360      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8361 C Explicit gradient in virtual-dihedral angles.
8362       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
8363      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
8364      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
8365       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8366       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
8367       vv(1)=pizda(1,1)-pizda(2,2)
8368       vv(2)=pizda(1,2)+pizda(2,1)
8369       g_corr5_loc(k-1)=g_corr5_loc(k-1)
8370      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
8371      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8372       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
8373       vv(1)=pizda(1,1)-pizda(2,2)
8374       vv(2)=pizda(1,2)+pizda(2,1)
8375       if (l.eq.j+1) then
8376         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
8377      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8378      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8379       else
8380         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
8381      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8382      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8383       endif
8384 C Cartesian gradient
8385       do iii=1,2
8386         do kkk=1,5
8387           do lll=1,3
8388             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
8389      &        pizda(1,1))
8390             vv(1)=pizda(1,1)-pizda(2,2)
8391             vv(2)=pizda(1,2)+pizda(2,1)
8392             derx(lll,kkk,iii)=derx(lll,kkk,iii)
8393      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
8394      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8395           enddo
8396         enddo
8397       enddo
8398 c      goto 1112
8399 c1111  continue
8400 C Contribution from graph II
8401       call transpose2(EE(1,1,itk),auxmat(1,1))
8402       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
8403       vv(1)=pizda(1,1)+pizda(2,2)
8404       vv(2)=pizda(2,1)-pizda(1,2)
8405       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
8406      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8407 C Explicit gradient in virtual-dihedral angles.
8408       g_corr5_loc(k-1)=g_corr5_loc(k-1)
8409      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
8410       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
8411       vv(1)=pizda(1,1)+pizda(2,2)
8412       vv(2)=pizda(2,1)-pizda(1,2)
8413       if (l.eq.j+1) then
8414         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8415      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8416      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8417       else
8418         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8419      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8420      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8421       endif
8422 C Cartesian gradient
8423       do iii=1,2
8424         do kkk=1,5
8425           do lll=1,3
8426             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8427      &        pizda(1,1))
8428             vv(1)=pizda(1,1)+pizda(2,2)
8429             vv(2)=pizda(2,1)-pizda(1,2)
8430             derx(lll,kkk,iii)=derx(lll,kkk,iii)
8431      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
8432      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
8433           enddo
8434         enddo
8435       enddo
8436 cd      goto 1112
8437 cd1111  continue
8438       if (l.eq.j+1) then
8439 cd        goto 1110
8440 C Parallel orientation
8441 C Contribution from graph III
8442         call transpose2(EUg(1,1,l),auxmat(1,1))
8443         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8444         vv(1)=pizda(1,1)-pizda(2,2)
8445         vv(2)=pizda(1,2)+pizda(2,1)
8446         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
8447      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8448 C Explicit gradient in virtual-dihedral angles.
8449         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8450      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
8451      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
8452         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8453         vv(1)=pizda(1,1)-pizda(2,2)
8454         vv(2)=pizda(1,2)+pizda(2,1)
8455         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8456      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
8457      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8458         call transpose2(EUgder(1,1,l),auxmat1(1,1))
8459         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8460         vv(1)=pizda(1,1)-pizda(2,2)
8461         vv(2)=pizda(1,2)+pizda(2,1)
8462         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8463      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
8464      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8465 C Cartesian gradient
8466         do iii=1,2
8467           do kkk=1,5
8468             do lll=1,3
8469               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8470      &          pizda(1,1))
8471               vv(1)=pizda(1,1)-pizda(2,2)
8472               vv(2)=pizda(1,2)+pizda(2,1)
8473               derx(lll,kkk,iii)=derx(lll,kkk,iii)
8474      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
8475      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8476             enddo
8477           enddo
8478         enddo
8479 cd        goto 1112
8480 C Contribution from graph IV
8481 cd1110    continue
8482         call transpose2(EE(1,1,itl),auxmat(1,1))
8483         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8484         vv(1)=pizda(1,1)+pizda(2,2)
8485         vv(2)=pizda(2,1)-pizda(1,2)
8486         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
8487      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
8488 C Explicit gradient in virtual-dihedral angles.
8489         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8490      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
8491         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8492         vv(1)=pizda(1,1)+pizda(2,2)
8493         vv(2)=pizda(2,1)-pizda(1,2)
8494         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8495      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
8496      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
8497 C Cartesian gradient
8498         do iii=1,2
8499           do kkk=1,5
8500             do lll=1,3
8501               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8502      &          pizda(1,1))
8503               vv(1)=pizda(1,1)+pizda(2,2)
8504               vv(2)=pizda(2,1)-pizda(1,2)
8505               derx(lll,kkk,iii)=derx(lll,kkk,iii)
8506      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
8507      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
8508             enddo
8509           enddo
8510         enddo
8511       else
8512 C Antiparallel orientation
8513 C Contribution from graph III
8514 c        goto 1110
8515         call transpose2(EUg(1,1,j),auxmat(1,1))
8516         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8517         vv(1)=pizda(1,1)-pizda(2,2)
8518         vv(2)=pizda(1,2)+pizda(2,1)
8519         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
8520      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8521 C Explicit gradient in virtual-dihedral angles.
8522         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8523      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
8524      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
8525         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8526         vv(1)=pizda(1,1)-pizda(2,2)
8527         vv(2)=pizda(1,2)+pizda(2,1)
8528         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8529      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
8530      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8531         call transpose2(EUgder(1,1,j),auxmat1(1,1))
8532         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8533         vv(1)=pizda(1,1)-pizda(2,2)
8534         vv(2)=pizda(1,2)+pizda(2,1)
8535         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8536      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
8537      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8538 C Cartesian gradient
8539         do iii=1,2
8540           do kkk=1,5
8541             do lll=1,3
8542               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8543      &          pizda(1,1))
8544               vv(1)=pizda(1,1)-pizda(2,2)
8545               vv(2)=pizda(1,2)+pizda(2,1)
8546               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8547      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
8548      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8549             enddo
8550           enddo
8551         enddo
8552 cd        goto 1112
8553 C Contribution from graph IV
8554 1110    continue
8555         call transpose2(EE(1,1,itj),auxmat(1,1))
8556         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8557         vv(1)=pizda(1,1)+pizda(2,2)
8558         vv(2)=pizda(2,1)-pizda(1,2)
8559         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
8560      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
8561 C Explicit gradient in virtual-dihedral angles.
8562         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8563      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
8564         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8565         vv(1)=pizda(1,1)+pizda(2,2)
8566         vv(2)=pizda(2,1)-pizda(1,2)
8567         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8568      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
8569      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
8570 C Cartesian gradient
8571         do iii=1,2
8572           do kkk=1,5
8573             do lll=1,3
8574               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8575      &          pizda(1,1))
8576               vv(1)=pizda(1,1)+pizda(2,2)
8577               vv(2)=pizda(2,1)-pizda(1,2)
8578               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8579      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
8580      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
8581             enddo
8582           enddo
8583         enddo
8584       endif
8585 1112  continue
8586       eel5=eello5_1+eello5_2+eello5_3+eello5_4
8587 cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
8588 cd        write (2,*) 'ijkl',i,j,k,l
8589 cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
8590 cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
8591 cd      endif
8592 cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
8593 cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
8594 cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
8595 cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
8596       if (j.lt.nres-1) then
8597         j1=j+1
8598         j2=j-1
8599       else
8600         j1=j-1
8601         j2=j-2
8602       endif
8603       if (l.lt.nres-1) then
8604         l1=l+1
8605         l2=l-1
8606       else
8607         l1=l-1
8608         l2=l-2
8609       endif
8610 cd      eij=1.0d0
8611 cd      ekl=1.0d0
8612 cd      ekont=1.0d0
8613 cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
8614 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
8615 C        summed up outside the subrouine as for the other subroutines
8616 C        handling long-range interactions. The old code is commented out
8617 C        with "cgrad" to keep track of changes.
8618       do ll=1,3
8619 cgrad        ggg1(ll)=eel5*g_contij(ll,1)
8620 cgrad        ggg2(ll)=eel5*g_contij(ll,2)
8621         gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
8622         gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
8623 c        write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
8624 c     &   "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
8625 c     &   derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
8626 c     &   derx(ll,4,2),derx(ll,5,2)," ekont",ekont
8627 c        write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
8628 c     &   "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
8629 c     &   gradcorr5ij,
8630 c     &   k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
8631 cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
8632 cgrad        ghalf=0.5d0*ggg1(ll)
8633 cd        ghalf=0.0d0
8634         gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
8635         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
8636         gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
8637         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
8638         gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
8639         gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
8640 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
8641 cgrad        ghalf=0.5d0*ggg2(ll)
8642 cd        ghalf=0.0d0
8643         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
8644         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
8645         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
8646         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
8647         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
8648         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
8649       enddo
8650 cd      goto 1112
8651 cgrad      do m=i+1,j-1
8652 cgrad        do ll=1,3
8653 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
8654 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
8655 cgrad        enddo
8656 cgrad      enddo
8657 cgrad      do m=k+1,l-1
8658 cgrad        do ll=1,3
8659 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
8660 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
8661 cgrad        enddo
8662 cgrad      enddo
8663 c1112  continue
8664 cgrad      do m=i+2,j2
8665 cgrad        do ll=1,3
8666 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
8667 cgrad        enddo
8668 cgrad      enddo
8669 cgrad      do m=k+2,l2
8670 cgrad        do ll=1,3
8671 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
8672 cgrad        enddo
8673 cgrad      enddo
8674 cd      do iii=1,nres-3
8675 cd        write (2,*) iii,g_corr5_loc(iii)
8676 cd      enddo
8677       eello5=ekont*eel5
8678 cd      write (2,*) 'ekont',ekont
8679 cd      write (iout,*) 'eello5',ekont*eel5
8680       return
8681       end
8682 c--------------------------------------------------------------------------
8683       double precision function eello6(i,j,k,l,jj,kk)
8684       implicit real*8 (a-h,o-z)
8685       include 'DIMENSIONS'
8686       include 'COMMON.IOUNITS'
8687       include 'COMMON.CHAIN'
8688       include 'COMMON.DERIV'
8689       include 'COMMON.INTERACT'
8690       include 'COMMON.CONTACTS'
8691       include 'COMMON.TORSION'
8692       include 'COMMON.VAR'
8693       include 'COMMON.GEO'
8694       include 'COMMON.FFIELD'
8695       double precision ggg1(3),ggg2(3)
8696 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8697 cd        eello6=0.0d0
8698 cd        return
8699 cd      endif
8700 cd      write (iout,*)
8701 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
8702 cd     &   ' and',k,l
8703       eello6_1=0.0d0
8704       eello6_2=0.0d0
8705       eello6_3=0.0d0
8706       eello6_4=0.0d0
8707       eello6_5=0.0d0
8708       eello6_6=0.0d0
8709 cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8710 cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8711       do iii=1,2
8712         do kkk=1,5
8713           do lll=1,3
8714             derx(lll,kkk,iii)=0.0d0
8715           enddo
8716         enddo
8717       enddo
8718 cd      eij=facont_hb(jj,i)
8719 cd      ekl=facont_hb(kk,k)
8720 cd      ekont=eij*ekl
8721 cd      eij=1.0d0
8722 cd      ekl=1.0d0
8723 cd      ekont=1.0d0
8724       if (l.eq.j+1) then
8725         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8726         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8727         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8728         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8729         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8730         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8731       else
8732         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8733         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8734         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8735         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8736         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8737           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8738         else
8739           eello6_5=0.0d0
8740         endif
8741         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8742       endif
8743 C If turn contributions are considered, they will be handled separately.
8744       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8745 cd      write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8746 cd      write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8747 cd      write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8748 cd      write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8749 cd      write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8750 cd      write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8751 cd      goto 1112
8752       if (j.lt.nres-1) then
8753         j1=j+1
8754         j2=j-1
8755       else
8756         j1=j-1
8757         j2=j-2
8758       endif
8759       if (l.lt.nres-1) then
8760         l1=l+1
8761         l2=l-1
8762       else
8763         l1=l-1
8764         l2=l-2
8765       endif
8766       do ll=1,3
8767 cgrad        ggg1(ll)=eel6*g_contij(ll,1)
8768 cgrad        ggg2(ll)=eel6*g_contij(ll,2)
8769 cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8770 cgrad        ghalf=0.5d0*ggg1(ll)
8771 cd        ghalf=0.0d0
8772         gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8773         gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8774         gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8775         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8776         gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8777         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8778         gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8779         gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8780 cgrad        ghalf=0.5d0*ggg2(ll)
8781 cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8782 cd        ghalf=0.0d0
8783         gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8784         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8785         gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8786         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8787         gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8788         gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8789       enddo
8790 cd      goto 1112
8791 cgrad      do m=i+1,j-1
8792 cgrad        do ll=1,3
8793 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8794 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8795 cgrad        enddo
8796 cgrad      enddo
8797 cgrad      do m=k+1,l-1
8798 cgrad        do ll=1,3
8799 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8800 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8801 cgrad        enddo
8802 cgrad      enddo
8803 cgrad1112  continue
8804 cgrad      do m=i+2,j2
8805 cgrad        do ll=1,3
8806 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8807 cgrad        enddo
8808 cgrad      enddo
8809 cgrad      do m=k+2,l2
8810 cgrad        do ll=1,3
8811 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8812 cgrad        enddo
8813 cgrad      enddo
8814 cd      do iii=1,nres-3
8815 cd        write (2,*) iii,g_corr6_loc(iii)
8816 cd      enddo
8817       eello6=ekont*eel6
8818 cd      write (2,*) 'ekont',ekont
8819 cd      write (iout,*) 'eello6',ekont*eel6
8820       return
8821       end
8822 c--------------------------------------------------------------------------
8823       double precision function eello6_graph1(i,j,k,l,imat,swap)
8824       implicit real*8 (a-h,o-z)
8825       include 'DIMENSIONS'
8826       include 'COMMON.IOUNITS'
8827       include 'COMMON.CHAIN'
8828       include 'COMMON.DERIV'
8829       include 'COMMON.INTERACT'
8830       include 'COMMON.CONTACTS'
8831       include 'COMMON.TORSION'
8832       include 'COMMON.VAR'
8833       include 'COMMON.GEO'
8834       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8835       logical swap
8836       logical lprn
8837       common /kutas/ lprn
8838 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8839 C
8840 C      Parallel       Antiparallel
8841 C
8842 C          o             o
8843 C         /l\           /j\
8844 C        /   \         /   \
8845 C       /| o |         | o |\
8846 C     \ j|/k\|  /   \  |/k\|l /
8847 C      \ /   \ /     \ /   \ /
8848 C       o     o       o     o
8849 C       i             i
8850 C
8851 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8852       itk=itortyp(itype(k))
8853       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8854       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8855       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8856       call transpose2(EUgC(1,1,k),auxmat(1,1))
8857       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8858       vv1(1)=pizda1(1,1)-pizda1(2,2)
8859       vv1(2)=pizda1(1,2)+pizda1(2,1)
8860       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8861       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8862       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8863       s5=scalar2(vv(1),Dtobr2(1,i))
8864 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8865       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8866       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8867      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8868      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8869      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8870      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8871      & +scalar2(vv(1),Dtobr2der(1,i)))
8872       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8873       vv1(1)=pizda1(1,1)-pizda1(2,2)
8874       vv1(2)=pizda1(1,2)+pizda1(2,1)
8875       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8876       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8877       if (l.eq.j+1) then
8878         g_corr6_loc(l-1)=g_corr6_loc(l-1)
8879      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8880      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8881      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8882      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8883       else
8884         g_corr6_loc(j-1)=g_corr6_loc(j-1)
8885      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8886      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8887      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8888      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8889       endif
8890       call transpose2(EUgCder(1,1,k),auxmat(1,1))
8891       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8892       vv1(1)=pizda1(1,1)-pizda1(2,2)
8893       vv1(2)=pizda1(1,2)+pizda1(2,1)
8894       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8895      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8896      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8897      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8898       do iii=1,2
8899         if (swap) then
8900           ind=3-iii
8901         else
8902           ind=iii
8903         endif
8904         do kkk=1,5
8905           do lll=1,3
8906             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8907             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8908             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8909             call transpose2(EUgC(1,1,k),auxmat(1,1))
8910             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8911      &        pizda1(1,1))
8912             vv1(1)=pizda1(1,1)-pizda1(2,2)
8913             vv1(2)=pizda1(1,2)+pizda1(2,1)
8914             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8915             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8916      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8917             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8918      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8919             s5=scalar2(vv(1),Dtobr2(1,i))
8920             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8921           enddo
8922         enddo
8923       enddo
8924       return
8925       end
8926 c----------------------------------------------------------------------------
8927       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8928       implicit real*8 (a-h,o-z)
8929       include 'DIMENSIONS'
8930       include 'COMMON.IOUNITS'
8931       include 'COMMON.CHAIN'
8932       include 'COMMON.DERIV'
8933       include 'COMMON.INTERACT'
8934       include 'COMMON.CONTACTS'
8935       include 'COMMON.TORSION'
8936       include 'COMMON.VAR'
8937       include 'COMMON.GEO'
8938       logical swap
8939       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8940      & auxvec1(2),auxvec2(2),auxmat1(2,2)
8941       logical lprn
8942       common /kutas/ lprn
8943 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8944 C                                                                              C
8945 C      Parallel       Antiparallel                                             C
8946 C                                                                              C
8947 C          o             o                                                     C
8948 C     \   /l\           /j\   /                                                C
8949 C      \ /   \         /   \ /                                                 C
8950 C       o| o |         | o |o                                                  C
8951 C     \ j|/k\|      \  |/k\|l                                                  C
8952 C      \ /   \       \ /   \                                                   C
8953 C       o             o                                                        C
8954 C       i             i                                                        C
8955 C                                                                              C
8956 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8957 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8958 C AL 7/4/01 s1 would occur in the sixth-order moment,
8959 C           but not in a cluster cumulant
8960 #ifdef MOMENT
8961       s1=dip(1,jj,i)*dip(1,kk,k)
8962 #endif
8963       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8964       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8965       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8966       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8967       call transpose2(EUg(1,1,k),auxmat(1,1))
8968       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8969       vv(1)=pizda(1,1)-pizda(2,2)
8970       vv(2)=pizda(1,2)+pizda(2,1)
8971       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8972 cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8973 #ifdef MOMENT
8974       eello6_graph2=-(s1+s2+s3+s4)
8975 #else
8976       eello6_graph2=-(s2+s3+s4)
8977 #endif
8978 c      eello6_graph2=-s3
8979 C Derivatives in gamma(i-1)
8980       if (i.gt.1) then
8981 #ifdef MOMENT
8982         s1=dipderg(1,jj,i)*dip(1,kk,k)
8983 #endif
8984         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8985         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8986         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8987         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8988 #ifdef MOMENT
8989         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8990 #else
8991         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8992 #endif
8993 c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8994       endif
8995 C Derivatives in gamma(k-1)
8996 #ifdef MOMENT
8997       s1=dip(1,jj,i)*dipderg(1,kk,k)
8998 #endif
8999       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
9000       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9001       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
9002       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9003       call transpose2(EUgder(1,1,k),auxmat1(1,1))
9004       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
9005       vv(1)=pizda(1,1)-pizda(2,2)
9006       vv(2)=pizda(1,2)+pizda(2,1)
9007       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9008 #ifdef MOMENT
9009       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9010 #else
9011       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9012 #endif
9013 c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
9014 C Derivatives in gamma(j-1) or gamma(l-1)
9015       if (j.gt.1) then
9016 #ifdef MOMENT
9017         s1=dipderg(3,jj,i)*dip(1,kk,k)
9018 #endif
9019         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
9020         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9021         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
9022         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
9023         vv(1)=pizda(1,1)-pizda(2,2)
9024         vv(2)=pizda(1,2)+pizda(2,1)
9025         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9026 #ifdef MOMENT
9027         if (swap) then
9028           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9029         else
9030           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9031         endif
9032 #endif
9033         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
9034 c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
9035       endif
9036 C Derivatives in gamma(l-1) or gamma(j-1)
9037       if (l.gt.1) then
9038 #ifdef MOMENT
9039         s1=dip(1,jj,i)*dipderg(3,kk,k)
9040 #endif
9041         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
9042         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9043         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
9044         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9045         call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
9046         vv(1)=pizda(1,1)-pizda(2,2)
9047         vv(2)=pizda(1,2)+pizda(2,1)
9048         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9049 #ifdef MOMENT
9050         if (swap) then
9051           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9052         else
9053           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9054         endif
9055 #endif
9056         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
9057 c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
9058       endif
9059 C Cartesian derivatives.
9060       if (lprn) then
9061         write (2,*) 'In eello6_graph2'
9062         do iii=1,2
9063           write (2,*) 'iii=',iii
9064           do kkk=1,5
9065             write (2,*) 'kkk=',kkk
9066             do jjj=1,2
9067               write (2,'(3(2f10.5),5x)')
9068      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
9069             enddo
9070           enddo
9071         enddo
9072       endif
9073       do iii=1,2
9074         do kkk=1,5
9075           do lll=1,3
9076 #ifdef MOMENT
9077             if (iii.eq.1) then
9078               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
9079             else
9080               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
9081             endif
9082 #endif
9083             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
9084      &        auxvec(1))
9085             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
9086             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
9087      &        auxvec(1))
9088             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
9089             call transpose2(EUg(1,1,k),auxmat(1,1))
9090             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
9091      &        pizda(1,1))
9092             vv(1)=pizda(1,1)-pizda(2,2)
9093             vv(2)=pizda(1,2)+pizda(2,1)
9094             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9095 cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
9096 #ifdef MOMENT
9097             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9098 #else
9099             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9100 #endif
9101             if (swap) then
9102               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9103             else
9104               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9105             endif
9106           enddo
9107         enddo
9108       enddo
9109       return
9110       end
9111 c----------------------------------------------------------------------------
9112       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
9113       implicit real*8 (a-h,o-z)
9114       include 'DIMENSIONS'
9115       include 'COMMON.IOUNITS'
9116       include 'COMMON.CHAIN'
9117       include 'COMMON.DERIV'
9118       include 'COMMON.INTERACT'
9119       include 'COMMON.CONTACTS'
9120       include 'COMMON.TORSION'
9121       include 'COMMON.VAR'
9122       include 'COMMON.GEO'
9123       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
9124       logical swap
9125 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9126 C                                                                              C
9127 C      Parallel       Antiparallel                                             C
9128 C                                                                              C
9129 C          o             o                                                     C
9130 C         /l\   /   \   /j\                                                    C
9131 C        /   \ /     \ /   \                                                   C
9132 C       /| o |o       o| o |\                                                  C
9133 C       j|/k\|  /      |/k\|l /                                                C
9134 C        /   \ /       /   \ /                                                 C
9135 C       /     o       /     o                                                  C
9136 C       i             i                                                        C
9137 C                                                                              C
9138 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9139 C
9140 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9141 C           energy moment and not to the cluster cumulant.
9142       iti=itortyp(itype(i))
9143       if (j.lt.nres-1) then
9144         itj1=itortyp(itype(j+1))
9145       else
9146         itj1=ntortyp+1
9147       endif
9148       itk=itortyp(itype(k))
9149       itk1=itortyp(itype(k+1))
9150       if (l.lt.nres-1) then
9151         itl1=itortyp(itype(l+1))
9152       else
9153         itl1=ntortyp+1
9154       endif
9155 #ifdef MOMENT
9156       s1=dip(4,jj,i)*dip(4,kk,k)
9157 #endif
9158       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
9159       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9160       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
9161       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9162       call transpose2(EE(1,1,itk),auxmat(1,1))
9163       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
9164       vv(1)=pizda(1,1)+pizda(2,2)
9165       vv(2)=pizda(2,1)-pizda(1,2)
9166       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9167 cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
9168 cd     & "sum",-(s2+s3+s4)
9169 #ifdef MOMENT
9170       eello6_graph3=-(s1+s2+s3+s4)
9171 #else
9172       eello6_graph3=-(s2+s3+s4)
9173 #endif
9174 c      eello6_graph3=-s4
9175 C Derivatives in gamma(k-1)
9176       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
9177       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9178       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
9179       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
9180 C Derivatives in gamma(l-1)
9181       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
9182       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9183       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
9184       vv(1)=pizda(1,1)+pizda(2,2)
9185       vv(2)=pizda(2,1)-pizda(1,2)
9186       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9187       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9188 C Cartesian derivatives.
9189       do iii=1,2
9190         do kkk=1,5
9191           do lll=1,3
9192 #ifdef MOMENT
9193             if (iii.eq.1) then
9194               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
9195             else
9196               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
9197             endif
9198 #endif
9199             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
9200      &        auxvec(1))
9201             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9202             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
9203      &        auxvec(1))
9204             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9205             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
9206      &        pizda(1,1))
9207             vv(1)=pizda(1,1)+pizda(2,2)
9208             vv(2)=pizda(2,1)-pizda(1,2)
9209             s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9210 #ifdef MOMENT
9211             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9212 #else
9213             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9214 #endif
9215             if (swap) then
9216               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9217             else
9218               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9219             endif
9220 c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
9221           enddo
9222         enddo
9223       enddo
9224       return
9225       end
9226 c----------------------------------------------------------------------------
9227       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
9228       implicit real*8 (a-h,o-z)
9229       include 'DIMENSIONS'
9230       include 'COMMON.IOUNITS'
9231       include 'COMMON.CHAIN'
9232       include 'COMMON.DERIV'
9233       include 'COMMON.INTERACT'
9234       include 'COMMON.CONTACTS'
9235       include 'COMMON.TORSION'
9236       include 'COMMON.VAR'
9237       include 'COMMON.GEO'
9238       include 'COMMON.FFIELD'
9239       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
9240      & auxvec1(2),auxmat1(2,2)
9241       logical swap
9242 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9243 C                                                                              C
9244 C      Parallel       Antiparallel                                             C
9245 C                                                                              C
9246 C          o             o                                                     C
9247 C         /l\   /   \   /j\                                                    C
9248 C        /   \ /     \ /   \                                                   C
9249 C       /| o |o       o| o |\                                                  C
9250 C     \ j|/k\|      \  |/k\|l                                                  C
9251 C      \ /   \       \ /   \                                                   C
9252 C       o     \       o     \                                                  C
9253 C       i             i                                                        C
9254 C                                                                              C
9255 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9256 C
9257 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9258 C           energy moment and not to the cluster cumulant.
9259 cd      write (2,*) 'eello_graph4: wturn6',wturn6
9260       iti=itortyp(itype(i))
9261       itj=itortyp(itype(j))
9262       if (j.lt.nres-1) then
9263         itj1=itortyp(itype(j+1))
9264       else
9265         itj1=ntortyp+1
9266       endif
9267       itk=itortyp(itype(k))
9268       if (k.lt.nres-1) then
9269         itk1=itortyp(itype(k+1))
9270       else
9271         itk1=ntortyp+1
9272       endif
9273       itl=itortyp(itype(l))
9274       if (l.lt.nres-1) then
9275         itl1=itortyp(itype(l+1))
9276       else
9277         itl1=ntortyp+1
9278       endif
9279 cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
9280 cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
9281 cd     & ' itl',itl,' itl1',itl1
9282 #ifdef MOMENT
9283       if (imat.eq.1) then
9284         s1=dip(3,jj,i)*dip(3,kk,k)
9285       else
9286         s1=dip(2,jj,j)*dip(2,kk,l)
9287       endif
9288 #endif
9289       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
9290       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9291       if (j.eq.l+1) then
9292         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
9293         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9294       else
9295         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
9296         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9297       endif
9298       call transpose2(EUg(1,1,k),auxmat(1,1))
9299       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
9300       vv(1)=pizda(1,1)-pizda(2,2)
9301       vv(2)=pizda(2,1)+pizda(1,2)
9302       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9303 cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
9304 #ifdef MOMENT
9305       eello6_graph4=-(s1+s2+s3+s4)
9306 #else
9307       eello6_graph4=-(s2+s3+s4)
9308 #endif
9309 C Derivatives in gamma(i-1)
9310       if (i.gt.1) then
9311 #ifdef MOMENT
9312         if (imat.eq.1) then
9313           s1=dipderg(2,jj,i)*dip(3,kk,k)
9314         else
9315           s1=dipderg(4,jj,j)*dip(2,kk,l)
9316         endif
9317 #endif
9318         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
9319         if (j.eq.l+1) then
9320           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
9321           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9322         else
9323           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
9324           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9325         endif
9326         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
9327         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9328 cd          write (2,*) 'turn6 derivatives'
9329 #ifdef MOMENT
9330           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
9331 #else
9332           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
9333 #endif
9334         else
9335 #ifdef MOMENT
9336           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
9337 #else
9338           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
9339 #endif
9340         endif
9341       endif
9342 C Derivatives in gamma(k-1)
9343 #ifdef MOMENT
9344       if (imat.eq.1) then
9345         s1=dip(3,jj,i)*dipderg(2,kk,k)
9346       else
9347         s1=dip(2,jj,j)*dipderg(4,kk,l)
9348       endif
9349 #endif
9350       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
9351       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
9352       if (j.eq.l+1) then
9353         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
9354         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9355       else
9356         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
9357         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9358       endif
9359       call transpose2(EUgder(1,1,k),auxmat1(1,1))
9360       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
9361       vv(1)=pizda(1,1)-pizda(2,2)
9362       vv(2)=pizda(2,1)+pizda(1,2)
9363       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9364       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9365 #ifdef MOMENT
9366         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
9367 #else
9368         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
9369 #endif
9370       else
9371 #ifdef MOMENT
9372         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9373 #else
9374         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9375 #endif
9376       endif
9377 C Derivatives in gamma(j-1) or gamma(l-1)
9378       if (l.eq.j+1 .and. l.gt.1) then
9379         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9380         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9381         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9382         vv(1)=pizda(1,1)-pizda(2,2)
9383         vv(2)=pizda(2,1)+pizda(1,2)
9384         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9385         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9386       else if (j.gt.1) then
9387         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9388         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9389         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9390         vv(1)=pizda(1,1)-pizda(2,2)
9391         vv(2)=pizda(2,1)+pizda(1,2)
9392         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9393         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9394           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
9395         else
9396           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
9397         endif
9398       endif
9399 C Cartesian derivatives.
9400       do iii=1,2
9401         do kkk=1,5
9402           do lll=1,3
9403 #ifdef MOMENT
9404             if (iii.eq.1) then
9405               if (imat.eq.1) then
9406                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
9407               else
9408                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
9409               endif
9410             else
9411               if (imat.eq.1) then
9412                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
9413               else
9414                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
9415               endif
9416             endif
9417 #endif
9418             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
9419      &        auxvec(1))
9420             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9421             if (j.eq.l+1) then
9422               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9423      &          b1(1,itj1),auxvec(1))
9424               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
9425             else
9426               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9427      &          b1(1,itl1),auxvec(1))
9428               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
9429             endif
9430             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
9431      &        pizda(1,1))
9432             vv(1)=pizda(1,1)-pizda(2,2)
9433             vv(2)=pizda(2,1)+pizda(1,2)
9434             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9435             if (swap) then
9436               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9437 #ifdef MOMENT
9438                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9439      &             -(s1+s2+s4)
9440 #else
9441                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9442      &             -(s2+s4)
9443 #endif
9444                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
9445               else
9446 #ifdef MOMENT
9447                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
9448 #else
9449                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
9450 #endif
9451                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9452               endif
9453             else
9454 #ifdef MOMENT
9455               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9456 #else
9457               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9458 #endif
9459               if (l.eq.j+1) then
9460                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9461               else
9462                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9463               endif
9464             endif
9465           enddo
9466         enddo
9467       enddo
9468       return
9469       end
9470 c----------------------------------------------------------------------------
9471       double precision function eello_turn6(i,jj,kk)
9472       implicit real*8 (a-h,o-z)
9473       include 'DIMENSIONS'
9474       include 'COMMON.IOUNITS'
9475       include 'COMMON.CHAIN'
9476       include 'COMMON.DERIV'
9477       include 'COMMON.INTERACT'
9478       include 'COMMON.CONTACTS'
9479       include 'COMMON.TORSION'
9480       include 'COMMON.VAR'
9481       include 'COMMON.GEO'
9482       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
9483      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
9484      &  ggg1(3),ggg2(3)
9485       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
9486      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
9487 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
9488 C           the respective energy moment and not to the cluster cumulant.
9489       s1=0.0d0
9490       s8=0.0d0
9491       s13=0.0d0
9492 c
9493       eello_turn6=0.0d0
9494       j=i+4
9495       k=i+1
9496       l=i+3
9497       iti=itortyp(itype(i))
9498       itk=itortyp(itype(k))
9499       itk1=itortyp(itype(k+1))
9500       itl=itortyp(itype(l))
9501       itj=itortyp(itype(j))
9502 cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
9503 cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
9504 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
9505 cd        eello6=0.0d0
9506 cd        return
9507 cd      endif
9508 cd      write (iout,*)
9509 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
9510 cd     &   ' and',k,l
9511 cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
9512       do iii=1,2
9513         do kkk=1,5
9514           do lll=1,3
9515             derx_turn(lll,kkk,iii)=0.0d0
9516           enddo
9517         enddo
9518       enddo
9519 cd      eij=1.0d0
9520 cd      ekl=1.0d0
9521 cd      ekont=1.0d0
9522       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
9523 cd      eello6_5=0.0d0
9524 cd      write (2,*) 'eello6_5',eello6_5
9525 #ifdef MOMENT
9526       call transpose2(AEA(1,1,1),auxmat(1,1))
9527       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
9528       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
9529       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
9530 #endif
9531       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9532       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
9533       s2 = scalar2(b1(1,itk),vtemp1(1))
9534 #ifdef MOMENT
9535       call transpose2(AEA(1,1,2),atemp(1,1))
9536       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
9537       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
9538       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9539 #endif
9540       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
9541       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
9542       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
9543 #ifdef MOMENT
9544       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
9545       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
9546       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
9547       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
9548       ss13 = scalar2(b1(1,itk),vtemp4(1))
9549       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
9550 #endif
9551 c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
9552 c      s1=0.0d0
9553 c      s2=0.0d0
9554 c      s8=0.0d0
9555 c      s12=0.0d0
9556 c      s13=0.0d0
9557       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
9558 C Derivatives in gamma(i+2)
9559       s1d =0.0d0
9560       s8d =0.0d0
9561 #ifdef MOMENT
9562       call transpose2(AEA(1,1,1),auxmatd(1,1))
9563       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9564       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9565       call transpose2(AEAderg(1,1,2),atempd(1,1))
9566       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9567       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9568 #endif
9569       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
9570       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9571       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9572 c      s1d=0.0d0
9573 c      s2d=0.0d0
9574 c      s8d=0.0d0
9575 c      s12d=0.0d0
9576 c      s13d=0.0d0
9577       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
9578 C Derivatives in gamma(i+3)
9579 #ifdef MOMENT
9580       call transpose2(AEA(1,1,1),auxmatd(1,1))
9581       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9582       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
9583       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
9584 #endif
9585       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
9586       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
9587       s2d = scalar2(b1(1,itk),vtemp1d(1))
9588 #ifdef MOMENT
9589       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
9590       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
9591 #endif
9592       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
9593 #ifdef MOMENT
9594       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
9595       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9596       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9597 #endif
9598 c      s1d=0.0d0
9599 c      s2d=0.0d0
9600 c      s8d=0.0d0
9601 c      s12d=0.0d0
9602 c      s13d=0.0d0
9603 #ifdef MOMENT
9604       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9605      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9606 #else
9607       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9608      &               -0.5d0*ekont*(s2d+s12d)
9609 #endif
9610 C Derivatives in gamma(i+4)
9611       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
9612       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9613       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9614 #ifdef MOMENT
9615       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
9616       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
9617       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9618 #endif
9619 c      s1d=0.0d0
9620 c      s2d=0.0d0
9621 c      s8d=0.0d0
9622 C      s12d=0.0d0
9623 c      s13d=0.0d0
9624 #ifdef MOMENT
9625       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
9626 #else
9627       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
9628 #endif
9629 C Derivatives in gamma(i+5)
9630 #ifdef MOMENT
9631       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
9632       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9633       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9634 #endif
9635       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
9636       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
9637       s2d = scalar2(b1(1,itk),vtemp1d(1))
9638 #ifdef MOMENT
9639       call transpose2(AEA(1,1,2),atempd(1,1))
9640       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
9641       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9642 #endif
9643       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
9644       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9645 #ifdef MOMENT
9646       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
9647       ss13d = scalar2(b1(1,itk),vtemp4d(1))
9648       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9649 #endif
9650 c      s1d=0.0d0
9651 c      s2d=0.0d0
9652 c      s8d=0.0d0
9653 c      s12d=0.0d0
9654 c      s13d=0.0d0
9655 #ifdef MOMENT
9656       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9657      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9658 #else
9659       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9660      &               -0.5d0*ekont*(s2d+s12d)
9661 #endif
9662 C Cartesian derivatives
9663       do iii=1,2
9664         do kkk=1,5
9665           do lll=1,3
9666 #ifdef MOMENT
9667             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
9668             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9669             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9670 #endif
9671             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9672             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
9673      &          vtemp1d(1))
9674             s2d = scalar2(b1(1,itk),vtemp1d(1))
9675 #ifdef MOMENT
9676             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
9677             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9678             s8d = -(atempd(1,1)+atempd(2,2))*
9679      &           scalar2(cc(1,1,itl),vtemp2(1))
9680 #endif
9681             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
9682      &           auxmatd(1,1))
9683             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9684             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9685 c      s1d=0.0d0
9686 c      s2d=0.0d0
9687 c      s8d=0.0d0
9688 c      s12d=0.0d0
9689 c      s13d=0.0d0
9690 #ifdef MOMENT
9691             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9692      &        - 0.5d0*(s1d+s2d)
9693 #else
9694             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9695      &        - 0.5d0*s2d
9696 #endif
9697 #ifdef MOMENT
9698             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9699      &        - 0.5d0*(s8d+s12d)
9700 #else
9701             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9702      &        - 0.5d0*s12d
9703 #endif
9704           enddo
9705         enddo
9706       enddo
9707 #ifdef MOMENT
9708       do kkk=1,5
9709         do lll=1,3
9710           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9711      &      achuj_tempd(1,1))
9712           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9713           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9714           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9715           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9716           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9717      &      vtemp4d(1))
9718           ss13d = scalar2(b1(1,itk),vtemp4d(1))
9719           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9720           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9721         enddo
9722       enddo
9723 #endif
9724 cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9725 cd     &  16*eel_turn6_num
9726 cd      goto 1112
9727       if (j.lt.nres-1) then
9728         j1=j+1
9729         j2=j-1
9730       else
9731         j1=j-1
9732         j2=j-2
9733       endif
9734       if (l.lt.nres-1) then
9735         l1=l+1
9736         l2=l-1
9737       else
9738         l1=l-1
9739         l2=l-2
9740       endif
9741       do ll=1,3
9742 cgrad        ggg1(ll)=eel_turn6*g_contij(ll,1)
9743 cgrad        ggg2(ll)=eel_turn6*g_contij(ll,2)
9744 cgrad        ghalf=0.5d0*ggg1(ll)
9745 cd        ghalf=0.0d0
9746         gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9747         gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9748         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9749      &    +ekont*derx_turn(ll,2,1)
9750         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9751         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9752      &    +ekont*derx_turn(ll,4,1)
9753         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9754         gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9755         gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9756 cgrad        ghalf=0.5d0*ggg2(ll)
9757 cd        ghalf=0.0d0
9758         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9759      &    +ekont*derx_turn(ll,2,2)
9760         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9761         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9762      &    +ekont*derx_turn(ll,4,2)
9763         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9764         gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9765         gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9766       enddo
9767 cd      goto 1112
9768 cgrad      do m=i+1,j-1
9769 cgrad        do ll=1,3
9770 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9771 cgrad        enddo
9772 cgrad      enddo
9773 cgrad      do m=k+1,l-1
9774 cgrad        do ll=1,3
9775 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9776 cgrad        enddo
9777 cgrad      enddo
9778 cgrad1112  continue
9779 cgrad      do m=i+2,j2
9780 cgrad        do ll=1,3
9781 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9782 cgrad        enddo
9783 cgrad      enddo
9784 cgrad      do m=k+2,l2
9785 cgrad        do ll=1,3
9786 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9787 cgrad        enddo
9788 cgrad      enddo
9789 cd      do iii=1,nres-3
9790 cd        write (2,*) iii,g_corr6_loc(iii)
9791 cd      enddo
9792       eello_turn6=ekont*eel_turn6
9793 cd      write (2,*) 'ekont',ekont
9794 cd      write (2,*) 'eel_turn6',ekont*eel_turn6
9795       return
9796       end
9797
9798 C-----------------------------------------------------------------------------
9799       double precision function scalar(u,v)
9800 !DIR$ INLINEALWAYS scalar
9801 #ifndef OSF
9802 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9803 #endif
9804       implicit none
9805       double precision u(3),v(3)
9806 cd      double precision sc
9807 cd      integer i
9808 cd      sc=0.0d0
9809 cd      do i=1,3
9810 cd        sc=sc+u(i)*v(i)
9811 cd      enddo
9812 cd      scalar=sc
9813
9814       scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9815       return
9816       end
9817 crc-------------------------------------------------
9818       SUBROUTINE MATVEC2(A1,V1,V2)
9819 !DIR$ INLINEALWAYS MATVEC2
9820 #ifndef OSF
9821 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9822 #endif
9823       implicit real*8 (a-h,o-z)
9824       include 'DIMENSIONS'
9825       DIMENSION A1(2,2),V1(2),V2(2)
9826 c      DO 1 I=1,2
9827 c        VI=0.0
9828 c        DO 3 K=1,2
9829 c    3     VI=VI+A1(I,K)*V1(K)
9830 c        Vaux(I)=VI
9831 c    1 CONTINUE
9832
9833       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9834       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9835
9836       v2(1)=vaux1
9837       v2(2)=vaux2
9838       END
9839 C---------------------------------------
9840       SUBROUTINE MATMAT2(A1,A2,A3)
9841 #ifndef OSF
9842 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9843 #endif
9844       implicit real*8 (a-h,o-z)
9845       include 'DIMENSIONS'
9846       DIMENSION A1(2,2),A2(2,2),A3(2,2)
9847 c      DIMENSION AI3(2,2)
9848 c        DO  J=1,2
9849 c          A3IJ=0.0
9850 c          DO K=1,2
9851 c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
9852 c          enddo
9853 c          A3(I,J)=A3IJ
9854 c       enddo
9855 c      enddo
9856
9857       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9858       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9859       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9860       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9861
9862       A3(1,1)=AI3_11
9863       A3(2,1)=AI3_21
9864       A3(1,2)=AI3_12
9865       A3(2,2)=AI3_22
9866       END
9867
9868 c-------------------------------------------------------------------------
9869       double precision function scalar2(u,v)
9870 !DIR$ INLINEALWAYS scalar2
9871       implicit none
9872       double precision u(2),v(2)
9873       double precision sc
9874       integer i
9875       scalar2=u(1)*v(1)+u(2)*v(2)
9876       return
9877       end
9878
9879 C-----------------------------------------------------------------------------
9880
9881       subroutine transpose2(a,at)
9882 !DIR$ INLINEALWAYS transpose2
9883 #ifndef OSF
9884 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9885 #endif
9886       implicit none
9887       double precision a(2,2),at(2,2)
9888       at(1,1)=a(1,1)
9889       at(1,2)=a(2,1)
9890       at(2,1)=a(1,2)
9891       at(2,2)=a(2,2)
9892       return
9893       end
9894 c--------------------------------------------------------------------------
9895       subroutine transpose(n,a,at)
9896       implicit none
9897       integer n,i,j
9898       double precision a(n,n),at(n,n)
9899       do i=1,n
9900         do j=1,n
9901           at(j,i)=a(i,j)
9902         enddo
9903       enddo
9904       return
9905       end
9906 C---------------------------------------------------------------------------
9907       subroutine prodmat3(a1,a2,kk,transp,prod)
9908 !DIR$ INLINEALWAYS prodmat3
9909 #ifndef OSF
9910 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9911 #endif
9912       implicit none
9913       integer i,j
9914       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9915       logical transp
9916 crc      double precision auxmat(2,2),prod_(2,2)
9917
9918       if (transp) then
9919 crc        call transpose2(kk(1,1),auxmat(1,1))
9920 crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9921 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9922
9923            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9924      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9925            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9926      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9927            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9928      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9929            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9930      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9931
9932       else
9933 crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9934 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9935
9936            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9937      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9938            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9939      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9940            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9941      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9942            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9943      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9944
9945       endif
9946 c      call transpose2(a2(1,1),a2t(1,1))
9947
9948 crc      print *,transp
9949 crc      print *,((prod_(i,j),i=1,2),j=1,2)
9950 crc      print *,((prod(i,j),i=1,2),j=1,2)
9951
9952       return
9953       end
9954