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) 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) 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) write (iout,'(a6,2i5,0pf7.3)')
1785      &                        'evdw',i,j,evdwij
1786
1787 C Calculate gradient components.
1788             e1=e1*eps1*eps2rt**2*eps3rt**2
1789             fac=-expon*(e1+evdwij)*rij_shift
1790             sigder=fac*sigder
1791             fac=rij*fac
1792 c            fac=0.0d0
1793 C Calculate the radial part of the gradient
1794             gg(1)=xj*fac
1795             gg(2)=yj*fac
1796             gg(3)=zj*fac
1797 C Calculate angular part of the gradient.
1798 #ifdef TSCSC
1799             if (bb(itypi,itypj).gt.0) then
1800                call sc_grad
1801             else
1802                call sc_grad_T
1803             endif
1804 #else
1805             call sc_grad
1806 #endif
1807             ENDIF    ! dyn_ss
1808           enddo      ! j
1809         enddo        ! iint
1810       enddo          ! i
1811 c      write (iout,*) "Number of loop steps in EGB:",ind
1812 cccc      energy_dec=.false.
1813       return
1814       end
1815 C-----------------------------------------------------------------------------
1816       subroutine egbv(evdw,evdw_p,evdw_m)
1817 C
1818 C This subroutine calculates the interaction energy of nonbonded side chains
1819 C assuming the Gay-Berne-Vorobjev potential of interaction.
1820 C
1821       implicit real*8 (a-h,o-z)
1822       include 'DIMENSIONS'
1823       include 'COMMON.GEO'
1824       include 'COMMON.VAR'
1825       include 'COMMON.LOCAL'
1826       include 'COMMON.CHAIN'
1827       include 'COMMON.DERIV'
1828       include 'COMMON.NAMES'
1829       include 'COMMON.INTERACT'
1830       include 'COMMON.IOUNITS'
1831       include 'COMMON.CALC'
1832       common /srutu/ icall
1833       logical lprn
1834       evdw=0.0D0
1835 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1836       evdw=0.0D0
1837       lprn=.false.
1838 c     if (icall.eq.0) lprn=.true.
1839       ind=0
1840       do i=iatsc_s,iatsc_e
1841         itypi=itype(i)
1842         itypi1=itype(i+1)
1843         xi=c(1,nres+i)
1844         yi=c(2,nres+i)
1845         zi=c(3,nres+i)
1846         dxi=dc_norm(1,nres+i)
1847         dyi=dc_norm(2,nres+i)
1848         dzi=dc_norm(3,nres+i)
1849 c        dsci_inv=dsc_inv(itypi)
1850         dsci_inv=vbld_inv(i+nres)
1851 C
1852 C Calculate SC interaction energy.
1853 C
1854         do iint=1,nint_gr(i)
1855           do j=istart(i,iint),iend(i,iint)
1856             ind=ind+1
1857             itypj=itype(j)
1858 c            dscj_inv=dsc_inv(itypj)
1859             dscj_inv=vbld_inv(j+nres)
1860             sig0ij=sigma(itypi,itypj)
1861             r0ij=r0(itypi,itypj)
1862             chi1=chi(itypi,itypj)
1863             chi2=chi(itypj,itypi)
1864             chi12=chi1*chi2
1865             chip1=chip(itypi)
1866             chip2=chip(itypj)
1867             chip12=chip1*chip2
1868             alf1=alp(itypi)
1869             alf2=alp(itypj)
1870             alf12=0.5D0*(alf1+alf2)
1871 C For diagnostics only!!!
1872 c           chi1=0.0D0
1873 c           chi2=0.0D0
1874 c           chi12=0.0D0
1875 c           chip1=0.0D0
1876 c           chip2=0.0D0
1877 c           chip12=0.0D0
1878 c           alf1=0.0D0
1879 c           alf2=0.0D0
1880 c           alf12=0.0D0
1881             xj=c(1,nres+j)-xi
1882             yj=c(2,nres+j)-yi
1883             zj=c(3,nres+j)-zi
1884             dxj=dc_norm(1,nres+j)
1885             dyj=dc_norm(2,nres+j)
1886             dzj=dc_norm(3,nres+j)
1887             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1888             rij=dsqrt(rrij)
1889 C Calculate angle-dependent terms of energy and contributions to their
1890 C derivatives.
1891             call sc_angular
1892             sigsq=1.0D0/sigsq
1893             sig=sig0ij*dsqrt(sigsq)
1894             rij_shift=1.0D0/rij-sig+r0ij
1895 C I hate to put IF's in the loops, but here don't have another choice!!!!
1896             if (rij_shift.le.0.0D0) then
1897               evdw=1.0D20
1898               return
1899             endif
1900             sigder=-sig*sigsq
1901 c---------------------------------------------------------------
1902             rij_shift=1.0D0/rij_shift
1903             fac=rij_shift**expon
1904             e1=fac*fac*aa(itypi,itypj)
1905             e2=fac*bb(itypi,itypj)
1906             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1907             eps2der=evdwij*eps3rt
1908             eps3der=evdwij*eps2rt
1909             fac_augm=rrij**expon
1910             e_augm=augm(itypi,itypj)*fac_augm
1911             evdwij=evdwij*eps2rt*eps3rt
1912 #ifdef TSCSC
1913             if (bb(itypi,itypj).gt.0) then
1914                evdw_p=evdw_p+evdwij+e_augm
1915             else
1916                evdw_m=evdw_m+evdwij+e_augm
1917             endif
1918 #else
1919             evdw=evdw+evdwij+e_augm
1920 #endif
1921             if (lprn) then
1922             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1923             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1924             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1925      &        restyp(itypi),i,restyp(itypj),j,
1926      &        epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1927      &        chi1,chi2,chip1,chip2,
1928      &        eps1,eps2rt**2,eps3rt**2,
1929      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1930      &        evdwij+e_augm
1931             endif
1932 C Calculate gradient components.
1933             e1=e1*eps1*eps2rt**2*eps3rt**2
1934             fac=-expon*(e1+evdwij)*rij_shift
1935             sigder=fac*sigder
1936             fac=rij*fac-2*expon*rrij*e_augm
1937 C Calculate the radial part of the gradient
1938             gg(1)=xj*fac
1939             gg(2)=yj*fac
1940             gg(3)=zj*fac
1941 C Calculate angular part of the gradient.
1942 #ifdef TSCSC
1943             if (bb(itypi,itypj).gt.0) then
1944                call sc_grad
1945             else
1946                call sc_grad_T
1947             endif
1948 #else
1949             call sc_grad
1950 #endif
1951           enddo      ! j
1952         enddo        ! iint
1953       enddo          ! i
1954       end
1955 C-----------------------------------------------------------------------------
1956       subroutine sc_angular
1957 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1958 C om12. Called by ebp, egb, and egbv.
1959       implicit none
1960       include 'COMMON.CALC'
1961       include 'COMMON.IOUNITS'
1962       erij(1)=xj*rij
1963       erij(2)=yj*rij
1964       erij(3)=zj*rij
1965       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1966       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1967       om12=dxi*dxj+dyi*dyj+dzi*dzj
1968       chiom12=chi12*om12
1969 C Calculate eps1(om12) and its derivative in om12
1970       faceps1=1.0D0-om12*chiom12
1971       faceps1_inv=1.0D0/faceps1
1972       eps1=dsqrt(faceps1_inv)
1973 C Following variable is eps1*deps1/dom12
1974       eps1_om12=faceps1_inv*chiom12
1975 c diagnostics only
1976 c      faceps1_inv=om12
1977 c      eps1=om12
1978 c      eps1_om12=1.0d0
1979 c      write (iout,*) "om12",om12," eps1",eps1
1980 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1981 C and om12.
1982       om1om2=om1*om2
1983       chiom1=chi1*om1
1984       chiom2=chi2*om2
1985       facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1986       sigsq=1.0D0-facsig*faceps1_inv
1987       sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1988       sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1989       sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1990 c diagnostics only
1991 c      sigsq=1.0d0
1992 c      sigsq_om1=0.0d0
1993 c      sigsq_om2=0.0d0
1994 c      sigsq_om12=0.0d0
1995 c      write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1996 c      write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1997 c     &    " eps1",eps1
1998 C Calculate eps2 and its derivatives in om1, om2, and om12.
1999       chipom1=chip1*om1
2000       chipom2=chip2*om2
2001       chipom12=chip12*om12
2002       facp=1.0D0-om12*chipom12
2003       facp_inv=1.0D0/facp
2004       facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
2005 c      write (iout,*) "chipom1",chipom1," chipom2",chipom2,
2006 c     &  " chipom12",chipom12," facp",facp," facp_inv",facp_inv
2007 C Following variable is the square root of eps2
2008       eps2rt=1.0D0-facp1*facp_inv
2009 C Following three variables are the derivatives of the square root of eps
2010 C in om1, om2, and om12.
2011       eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
2012       eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
2013       eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
2014 C Evaluate the "asymmetric" factor in the VDW constant, eps3
2015       eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
2016 c      write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
2017 c      write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
2018 c     &  " eps2rt_om12",eps2rt_om12
2019 C Calculate whole angle-dependent part of epsilon and contributions
2020 C to its derivatives
2021       return
2022       end
2023
2024 C----------------------------------------------------------------------------
2025       subroutine sc_grad_T
2026       implicit real*8 (a-h,o-z)
2027       include 'DIMENSIONS'
2028       include 'COMMON.CHAIN'
2029       include 'COMMON.DERIV'
2030       include 'COMMON.CALC'
2031       include 'COMMON.IOUNITS'
2032       double precision dcosom1(3),dcosom2(3)
2033       eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2034       eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2035       eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2036      &     -2.0D0*alf12*eps3der+sigder*sigsq_om12
2037 c diagnostics only
2038 c      eom1=0.0d0
2039 c      eom2=0.0d0
2040 c      eom12=evdwij*eps1_om12
2041 c end diagnostics
2042 c      write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2043 c     &  " sigder",sigder
2044 c      write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2045 c      write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2046       do k=1,3
2047         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2048         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2049       enddo
2050       do k=1,3
2051         gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2052       enddo
2053 c      write (iout,*) "gg",(gg(k),k=1,3)
2054       do k=1,3
2055         gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
2056      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2057      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2058         gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
2059      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2060      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2061 c        write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2062 c     &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2063 c        write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2064 c     &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2065       enddo
2066 C
2067 C Calculate the components of the gradient in DC and X
2068 C
2069 cgrad      do k=i,j-1
2070 cgrad        do l=1,3
2071 cgrad          gvdwc(l,k)=gvdwc(l,k)+gg(l)
2072 cgrad        enddo
2073 cgrad      enddo
2074       do l=1,3
2075         gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
2076         gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
2077       enddo
2078       return
2079       end
2080
2081 C----------------------------------------------------------------------------
2082       subroutine sc_grad
2083       implicit real*8 (a-h,o-z)
2084       include 'DIMENSIONS'
2085       include 'COMMON.CHAIN'
2086       include 'COMMON.DERIV'
2087       include 'COMMON.CALC'
2088       include 'COMMON.IOUNITS'
2089       double precision dcosom1(3),dcosom2(3)
2090       eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2091       eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2092       eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2093      &     -2.0D0*alf12*eps3der+sigder*sigsq_om12
2094 c diagnostics only
2095 c      eom1=0.0d0
2096 c      eom2=0.0d0
2097 c      eom12=evdwij*eps1_om12
2098 c end diagnostics
2099 c      write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2100 c     &  " sigder",sigder
2101 c      write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2102 c      write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2103       do k=1,3
2104         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2105         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2106       enddo
2107       do k=1,3
2108         gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2109       enddo
2110 c      write (iout,*) "gg",(gg(k),k=1,3)
2111       do k=1,3
2112         gvdwx(k,i)=gvdwx(k,i)-gg(k)
2113      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2114      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2115         gvdwx(k,j)=gvdwx(k,j)+gg(k)
2116      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2117      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2118 c        write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2119 c     &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2120 c        write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2121 c     &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2122       enddo
2123 C
2124 C Calculate the components of the gradient in DC and X
2125 C
2126 cgrad      do k=i,j-1
2127 cgrad        do l=1,3
2128 cgrad          gvdwc(l,k)=gvdwc(l,k)+gg(l)
2129 cgrad        enddo
2130 cgrad      enddo
2131       do l=1,3
2132         gvdwc(l,i)=gvdwc(l,i)-gg(l)
2133         gvdwc(l,j)=gvdwc(l,j)+gg(l)
2134       enddo
2135       return
2136       end
2137 C-----------------------------------------------------------------------
2138       subroutine e_softsphere(evdw)
2139 C
2140 C This subroutine calculates the interaction energy of nonbonded side chains
2141 C assuming the LJ potential of interaction.
2142 C
2143       implicit real*8 (a-h,o-z)
2144       include 'DIMENSIONS'
2145       parameter (accur=1.0d-10)
2146       include 'COMMON.GEO'
2147       include 'COMMON.VAR'
2148       include 'COMMON.LOCAL'
2149       include 'COMMON.CHAIN'
2150       include 'COMMON.DERIV'
2151       include 'COMMON.INTERACT'
2152       include 'COMMON.TORSION'
2153       include 'COMMON.SBRIDGE'
2154       include 'COMMON.NAMES'
2155       include 'COMMON.IOUNITS'
2156       include 'COMMON.CONTACTS'
2157       dimension gg(3)
2158 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2159       evdw=0.0D0
2160       do i=iatsc_s,iatsc_e
2161         itypi=itype(i)
2162         itypi1=itype(i+1)
2163         xi=c(1,nres+i)
2164         yi=c(2,nres+i)
2165         zi=c(3,nres+i)
2166 C
2167 C Calculate SC interaction energy.
2168 C
2169         do iint=1,nint_gr(i)
2170 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2171 cd   &                  'iend=',iend(i,iint)
2172           do j=istart(i,iint),iend(i,iint)
2173             itypj=itype(j)
2174             xj=c(1,nres+j)-xi
2175             yj=c(2,nres+j)-yi
2176             zj=c(3,nres+j)-zi
2177             rij=xj*xj+yj*yj+zj*zj
2178 c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2179             r0ij=r0(itypi,itypj)
2180             r0ijsq=r0ij*r0ij
2181 c            print *,i,j,r0ij,dsqrt(rij)
2182             if (rij.lt.r0ijsq) then
2183               evdwij=0.25d0*(rij-r0ijsq)**2
2184               fac=rij-r0ijsq
2185             else
2186               evdwij=0.0d0
2187               fac=0.0d0
2188             endif
2189             evdw=evdw+evdwij
2190 C
2191 C Calculate the components of the gradient in DC and X
2192 C
2193             gg(1)=xj*fac
2194             gg(2)=yj*fac
2195             gg(3)=zj*fac
2196             do k=1,3
2197               gvdwx(k,i)=gvdwx(k,i)-gg(k)
2198               gvdwx(k,j)=gvdwx(k,j)+gg(k)
2199               gvdwc(k,i)=gvdwc(k,i)-gg(k)
2200               gvdwc(k,j)=gvdwc(k,j)+gg(k)
2201             enddo
2202 cgrad            do k=i,j-1
2203 cgrad              do l=1,3
2204 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
2205 cgrad              enddo
2206 cgrad            enddo
2207           enddo ! j
2208         enddo ! iint
2209       enddo ! i
2210       return
2211       end
2212 C--------------------------------------------------------------------------
2213       subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2214      &              eello_turn4)
2215 C
2216 C Soft-sphere potential of p-p interaction
2217 C
2218       implicit real*8 (a-h,o-z)
2219       include 'DIMENSIONS'
2220       include 'COMMON.CONTROL'
2221       include 'COMMON.IOUNITS'
2222       include 'COMMON.GEO'
2223       include 'COMMON.VAR'
2224       include 'COMMON.LOCAL'
2225       include 'COMMON.CHAIN'
2226       include 'COMMON.DERIV'
2227       include 'COMMON.INTERACT'
2228       include 'COMMON.CONTACTS'
2229       include 'COMMON.TORSION'
2230       include 'COMMON.VECTORS'
2231       include 'COMMON.FFIELD'
2232       dimension ggg(3)
2233 cd      write(iout,*) 'In EELEC_soft_sphere'
2234       ees=0.0D0
2235       evdw1=0.0D0
2236       eel_loc=0.0d0
2237       eello_turn3=0.0d0
2238       eello_turn4=0.0d0
2239       ind=0
2240       do i=iatel_s,iatel_e
2241         dxi=dc(1,i)
2242         dyi=dc(2,i)
2243         dzi=dc(3,i)
2244         xmedi=c(1,i)+0.5d0*dxi
2245         ymedi=c(2,i)+0.5d0*dyi
2246         zmedi=c(3,i)+0.5d0*dzi
2247         num_conti=0
2248 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2249         do j=ielstart(i),ielend(i)
2250           ind=ind+1
2251           iteli=itel(i)
2252           itelj=itel(j)
2253           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2254           r0ij=rpp(iteli,itelj)
2255           r0ijsq=r0ij*r0ij
2256           dxj=dc(1,j)
2257           dyj=dc(2,j)
2258           dzj=dc(3,j)
2259           xj=c(1,j)+0.5D0*dxj-xmedi
2260           yj=c(2,j)+0.5D0*dyj-ymedi
2261           zj=c(3,j)+0.5D0*dzj-zmedi
2262           rij=xj*xj+yj*yj+zj*zj
2263           if (rij.lt.r0ijsq) then
2264             evdw1ij=0.25d0*(rij-r0ijsq)**2
2265             fac=rij-r0ijsq
2266           else
2267             evdw1ij=0.0d0
2268             fac=0.0d0
2269           endif
2270           evdw1=evdw1+evdw1ij
2271 C
2272 C Calculate contributions to the Cartesian gradient.
2273 C
2274           ggg(1)=fac*xj
2275           ggg(2)=fac*yj
2276           ggg(3)=fac*zj
2277           do k=1,3
2278             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2279             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2280           enddo
2281 *
2282 * Loop over residues i+1 thru j-1.
2283 *
2284 cgrad          do k=i+1,j-1
2285 cgrad            do l=1,3
2286 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
2287 cgrad            enddo
2288 cgrad          enddo
2289         enddo ! j
2290       enddo   ! i
2291 cgrad      do i=nnt,nct-1
2292 cgrad        do k=1,3
2293 cgrad          gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2294 cgrad        enddo
2295 cgrad        do j=i+1,nct-1
2296 cgrad          do k=1,3
2297 cgrad            gelc(k,i)=gelc(k,i)+gelc(k,j)
2298 cgrad          enddo
2299 cgrad        enddo
2300 cgrad      enddo
2301       return
2302       end
2303 c------------------------------------------------------------------------------
2304       subroutine vec_and_deriv
2305       implicit real*8 (a-h,o-z)
2306       include 'DIMENSIONS'
2307 #ifdef MPI
2308       include 'mpif.h'
2309 #endif
2310       include 'COMMON.IOUNITS'
2311       include 'COMMON.GEO'
2312       include 'COMMON.VAR'
2313       include 'COMMON.LOCAL'
2314       include 'COMMON.CHAIN'
2315       include 'COMMON.VECTORS'
2316       include 'COMMON.SETUP'
2317       include 'COMMON.TIME1'
2318       dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2319 C Compute the local reference systems. For reference system (i), the
2320 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2321 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2322 #ifdef PARVEC
2323       do i=ivec_start,ivec_end
2324 #else
2325       do i=1,nres-1
2326 #endif
2327           if (i.eq.nres-1) then
2328 C Case of the last full residue
2329 C Compute the Z-axis
2330             call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2331             costh=dcos(pi-theta(nres))
2332             fac=1.0d0/dsqrt(1.0d0-costh*costh)
2333             do k=1,3
2334               uz(k,i)=fac*uz(k,i)
2335             enddo
2336 C Compute the derivatives of uz
2337             uzder(1,1,1)= 0.0d0
2338             uzder(2,1,1)=-dc_norm(3,i-1)
2339             uzder(3,1,1)= dc_norm(2,i-1)
2340             uzder(1,2,1)= dc_norm(3,i-1)
2341             uzder(2,2,1)= 0.0d0
2342             uzder(3,2,1)=-dc_norm(1,i-1)
2343             uzder(1,3,1)=-dc_norm(2,i-1)
2344             uzder(2,3,1)= dc_norm(1,i-1)
2345             uzder(3,3,1)= 0.0d0
2346             uzder(1,1,2)= 0.0d0
2347             uzder(2,1,2)= dc_norm(3,i)
2348             uzder(3,1,2)=-dc_norm(2,i)
2349             uzder(1,2,2)=-dc_norm(3,i)
2350             uzder(2,2,2)= 0.0d0
2351             uzder(3,2,2)= dc_norm(1,i)
2352             uzder(1,3,2)= dc_norm(2,i)
2353             uzder(2,3,2)=-dc_norm(1,i)
2354             uzder(3,3,2)= 0.0d0
2355 C Compute the Y-axis
2356             facy=fac
2357             do k=1,3
2358               uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2359             enddo
2360 C Compute the derivatives of uy
2361             do j=1,3
2362               do k=1,3
2363                 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2364      &                        -dc_norm(k,i)*dc_norm(j,i-1)
2365                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2366               enddo
2367               uyder(j,j,1)=uyder(j,j,1)-costh
2368               uyder(j,j,2)=1.0d0+uyder(j,j,2)
2369             enddo
2370             do j=1,2
2371               do k=1,3
2372                 do l=1,3
2373                   uygrad(l,k,j,i)=uyder(l,k,j)
2374                   uzgrad(l,k,j,i)=uzder(l,k,j)
2375                 enddo
2376               enddo
2377             enddo
2378             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2379             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2380             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2381             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2382           else
2383 C Other residues
2384 C Compute the Z-axis
2385             call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2386             costh=dcos(pi-theta(i+2))
2387             fac=1.0d0/dsqrt(1.0d0-costh*costh)
2388             do k=1,3
2389               uz(k,i)=fac*uz(k,i)
2390             enddo
2391 C Compute the derivatives of uz
2392             uzder(1,1,1)= 0.0d0
2393             uzder(2,1,1)=-dc_norm(3,i+1)
2394             uzder(3,1,1)= dc_norm(2,i+1)
2395             uzder(1,2,1)= dc_norm(3,i+1)
2396             uzder(2,2,1)= 0.0d0
2397             uzder(3,2,1)=-dc_norm(1,i+1)
2398             uzder(1,3,1)=-dc_norm(2,i+1)
2399             uzder(2,3,1)= dc_norm(1,i+1)
2400             uzder(3,3,1)= 0.0d0
2401             uzder(1,1,2)= 0.0d0
2402             uzder(2,1,2)= dc_norm(3,i)
2403             uzder(3,1,2)=-dc_norm(2,i)
2404             uzder(1,2,2)=-dc_norm(3,i)
2405             uzder(2,2,2)= 0.0d0
2406             uzder(3,2,2)= dc_norm(1,i)
2407             uzder(1,3,2)= dc_norm(2,i)
2408             uzder(2,3,2)=-dc_norm(1,i)
2409             uzder(3,3,2)= 0.0d0
2410 C Compute the Y-axis
2411             facy=fac
2412             do k=1,3
2413               uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2414             enddo
2415 C Compute the derivatives of uy
2416             do j=1,3
2417               do k=1,3
2418                 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2419      &                        -dc_norm(k,i)*dc_norm(j,i+1)
2420                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2421               enddo
2422               uyder(j,j,1)=uyder(j,j,1)-costh
2423               uyder(j,j,2)=1.0d0+uyder(j,j,2)
2424             enddo
2425             do j=1,2
2426               do k=1,3
2427                 do l=1,3
2428                   uygrad(l,k,j,i)=uyder(l,k,j)
2429                   uzgrad(l,k,j,i)=uzder(l,k,j)
2430                 enddo
2431               enddo
2432             enddo
2433             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2434             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2435             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2436             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2437           endif
2438       enddo
2439       do i=1,nres-1
2440         vbld_inv_temp(1)=vbld_inv(i+1)
2441         if (i.lt.nres-1) then
2442           vbld_inv_temp(2)=vbld_inv(i+2)
2443           else
2444           vbld_inv_temp(2)=vbld_inv(i)
2445           endif
2446         do j=1,2
2447           do k=1,3
2448             do l=1,3
2449               uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2450               uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2451             enddo
2452           enddo
2453         enddo
2454       enddo
2455 #if defined(PARVEC) && defined(MPI)
2456       if (nfgtasks1.gt.1) then
2457         time00=MPI_Wtime()
2458 c        print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2459 c     &   " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2460 c     &   " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2461         call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2462      &   MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2463      &   FG_COMM1,IERR)
2464         call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2465      &   MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2466      &   FG_COMM1,IERR)
2467         call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2468      &   ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2469      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2470         call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2471      &   ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2472      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2473         time_gather=time_gather+MPI_Wtime()-time00
2474       endif
2475 c      if (fg_rank.eq.0) then
2476 c        write (iout,*) "Arrays UY and UZ"
2477 c        do i=1,nres-1
2478 c          write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2479 c     &     (uz(k,i),k=1,3)
2480 c        enddo
2481 c      endif
2482 #endif
2483       return
2484       end
2485 C-----------------------------------------------------------------------------
2486       subroutine check_vecgrad
2487       implicit real*8 (a-h,o-z)
2488       include 'DIMENSIONS'
2489       include 'COMMON.IOUNITS'
2490       include 'COMMON.GEO'
2491       include 'COMMON.VAR'
2492       include 'COMMON.LOCAL'
2493       include 'COMMON.CHAIN'
2494       include 'COMMON.VECTORS'
2495       dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2496       dimension uyt(3,maxres),uzt(3,maxres)
2497       dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2498       double precision delta /1.0d-7/
2499       call vec_and_deriv
2500 cd      do i=1,nres
2501 crc          write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2502 crc          write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2503 crc          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2504 cd          write(iout,'(2i5,2(3f10.5,5x))') i,1,
2505 cd     &     (dc_norm(if90,i),if90=1,3)
2506 cd          write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2507 cd          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2508 cd          write(iout,'(a)')
2509 cd      enddo
2510       do i=1,nres
2511         do j=1,2
2512           do k=1,3
2513             do l=1,3
2514               uygradt(l,k,j,i)=uygrad(l,k,j,i)
2515               uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2516             enddo
2517           enddo
2518         enddo
2519       enddo
2520       call vec_and_deriv
2521       do i=1,nres
2522         do j=1,3
2523           uyt(j,i)=uy(j,i)
2524           uzt(j,i)=uz(j,i)
2525         enddo
2526       enddo
2527       do i=1,nres
2528 cd        write (iout,*) 'i=',i
2529         do k=1,3
2530           erij(k)=dc_norm(k,i)
2531         enddo
2532         do j=1,3
2533           do k=1,3
2534             dc_norm(k,i)=erij(k)
2535           enddo
2536           dc_norm(j,i)=dc_norm(j,i)+delta
2537 c          fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2538 c          do k=1,3
2539 c            dc_norm(k,i)=dc_norm(k,i)/fac
2540 c          enddo
2541 c          write (iout,*) (dc_norm(k,i),k=1,3)
2542 c          write (iout,*) (erij(k),k=1,3)
2543           call vec_and_deriv
2544           do k=1,3
2545             uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2546             uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2547             uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2548             uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2549           enddo
2550 c          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2551 c     &      j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2552 c     &      (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2553         enddo
2554         do k=1,3
2555           dc_norm(k,i)=erij(k)
2556         enddo
2557 cd        do k=1,3
2558 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2559 cd     &      k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2560 cd     &      (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2561 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2562 cd     &      k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2563 cd     &      (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2564 cd          write (iout,'(a)')
2565 cd        enddo
2566       enddo
2567       return
2568       end
2569 C--------------------------------------------------------------------------
2570       subroutine set_matrices
2571       implicit real*8 (a-h,o-z)
2572       include 'DIMENSIONS'
2573 #ifdef MPI
2574       include "mpif.h"
2575       include "COMMON.SETUP"
2576       integer IERR
2577       integer status(MPI_STATUS_SIZE)
2578 #endif
2579       include 'COMMON.IOUNITS'
2580       include 'COMMON.GEO'
2581       include 'COMMON.VAR'
2582       include 'COMMON.LOCAL'
2583       include 'COMMON.CHAIN'
2584       include 'COMMON.DERIV'
2585       include 'COMMON.INTERACT'
2586       include 'COMMON.CONTACTS'
2587       include 'COMMON.TORSION'
2588       include 'COMMON.VECTORS'
2589       include 'COMMON.FFIELD'
2590       double precision auxvec(2),auxmat(2,2)
2591 C
2592 C Compute the virtual-bond-torsional-angle dependent quantities needed
2593 C to calculate the el-loc multibody terms of various order.
2594 C
2595 #ifdef PARMAT
2596       do i=ivec_start+2,ivec_end+2
2597 #else
2598       do i=3,nres+1
2599 #endif
2600         if (i .lt. nres+1) then
2601           sin1=dsin(phi(i))
2602           cos1=dcos(phi(i))
2603           sintab(i-2)=sin1
2604           costab(i-2)=cos1
2605           obrot(1,i-2)=cos1
2606           obrot(2,i-2)=sin1
2607           sin2=dsin(2*phi(i))
2608           cos2=dcos(2*phi(i))
2609           sintab2(i-2)=sin2
2610           costab2(i-2)=cos2
2611           obrot2(1,i-2)=cos2
2612           obrot2(2,i-2)=sin2
2613           Ug(1,1,i-2)=-cos1
2614           Ug(1,2,i-2)=-sin1
2615           Ug(2,1,i-2)=-sin1
2616           Ug(2,2,i-2)= cos1
2617           Ug2(1,1,i-2)=-cos2
2618           Ug2(1,2,i-2)=-sin2
2619           Ug2(2,1,i-2)=-sin2
2620           Ug2(2,2,i-2)= cos2
2621         else
2622           costab(i-2)=1.0d0
2623           sintab(i-2)=0.0d0
2624           obrot(1,i-2)=1.0d0
2625           obrot(2,i-2)=0.0d0
2626           obrot2(1,i-2)=0.0d0
2627           obrot2(2,i-2)=0.0d0
2628           Ug(1,1,i-2)=1.0d0
2629           Ug(1,2,i-2)=0.0d0
2630           Ug(2,1,i-2)=0.0d0
2631           Ug(2,2,i-2)=1.0d0
2632           Ug2(1,1,i-2)=0.0d0
2633           Ug2(1,2,i-2)=0.0d0
2634           Ug2(2,1,i-2)=0.0d0
2635           Ug2(2,2,i-2)=0.0d0
2636         endif
2637         if (i .gt. 3 .and. i .lt. nres+1) then
2638           obrot_der(1,i-2)=-sin1
2639           obrot_der(2,i-2)= cos1
2640           Ugder(1,1,i-2)= sin1
2641           Ugder(1,2,i-2)=-cos1
2642           Ugder(2,1,i-2)=-cos1
2643           Ugder(2,2,i-2)=-sin1
2644           dwacos2=cos2+cos2
2645           dwasin2=sin2+sin2
2646           obrot2_der(1,i-2)=-dwasin2
2647           obrot2_der(2,i-2)= dwacos2
2648           Ug2der(1,1,i-2)= dwasin2
2649           Ug2der(1,2,i-2)=-dwacos2
2650           Ug2der(2,1,i-2)=-dwacos2
2651           Ug2der(2,2,i-2)=-dwasin2
2652         else
2653           obrot_der(1,i-2)=0.0d0
2654           obrot_der(2,i-2)=0.0d0
2655           Ugder(1,1,i-2)=0.0d0
2656           Ugder(1,2,i-2)=0.0d0
2657           Ugder(2,1,i-2)=0.0d0
2658           Ugder(2,2,i-2)=0.0d0
2659           obrot2_der(1,i-2)=0.0d0
2660           obrot2_der(2,i-2)=0.0d0
2661           Ug2der(1,1,i-2)=0.0d0
2662           Ug2der(1,2,i-2)=0.0d0
2663           Ug2der(2,1,i-2)=0.0d0
2664           Ug2der(2,2,i-2)=0.0d0
2665         endif
2666 c        if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2667         if (i.gt. nnt+2 .and. i.lt.nct+2) then
2668           iti = itortyp(itype(i-2))
2669         else
2670           iti=ntortyp+1
2671         endif
2672 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2673         if (i.gt. nnt+1 .and. i.lt.nct+1) then
2674           iti1 = itortyp(itype(i-1))
2675         else
2676           iti1=ntortyp+1
2677         endif
2678 cd        write (iout,*) '*******i',i,' iti1',iti
2679 cd        write (iout,*) 'b1',b1(:,iti)
2680 cd        write (iout,*) 'b2',b2(:,iti)
2681 cd        write (iout,*) 'Ug',Ug(:,:,i-2)
2682 c        if (i .gt. iatel_s+2) then
2683         if (i .gt. nnt+2) then
2684           call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2685           call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2686           if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2687      &    then
2688           call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2689           call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2690           call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2691           call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2692           call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2693           endif
2694         else
2695           do k=1,2
2696             Ub2(k,i-2)=0.0d0
2697             Ctobr(k,i-2)=0.0d0
2698             Dtobr2(k,i-2)=0.0d0
2699             do l=1,2
2700               EUg(l,k,i-2)=0.0d0
2701               CUg(l,k,i-2)=0.0d0
2702               DUg(l,k,i-2)=0.0d0
2703               DtUg2(l,k,i-2)=0.0d0
2704             enddo
2705           enddo
2706         endif
2707         call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2708         call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2709         do k=1,2
2710           muder(k,i-2)=Ub2der(k,i-2)
2711         enddo
2712 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2713         if (i.gt. nnt+1 .and. i.lt.nct+1) then
2714           iti1 = itortyp(itype(i-1))
2715         else
2716           iti1=ntortyp+1
2717         endif
2718         do k=1,2
2719           mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2720         enddo
2721 cd        write (iout,*) 'mu ',mu(:,i-2)
2722 cd        write (iout,*) 'mu1',mu1(:,i-2)
2723 cd        write (iout,*) 'mu2',mu2(:,i-2)
2724         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2725      &  then
2726         call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2727         call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2728         call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2729         call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2730         call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2731 C Vectors and matrices dependent on a single virtual-bond dihedral.
2732         call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2733         call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2734         call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2735         call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2736         call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2737         call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2738         call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2739         call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2740         call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2741         endif
2742       enddo
2743 C Matrices dependent on two consecutive virtual-bond dihedrals.
2744 C The order of matrices is from left to right.
2745       if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2746      &then
2747 c      do i=max0(ivec_start,2),ivec_end
2748       do i=2,nres-1
2749         call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2750         call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2751         call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2752         call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2753         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2754         call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2755         call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2756         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2757       enddo
2758       endif
2759 #if defined(MPI) && defined(PARMAT)
2760 #ifdef DEBUG
2761 c      if (fg_rank.eq.0) then
2762         write (iout,*) "Arrays UG and UGDER before GATHER"
2763         do i=1,nres-1
2764           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2765      &     ((ug(l,k,i),l=1,2),k=1,2),
2766      &     ((ugder(l,k,i),l=1,2),k=1,2)
2767         enddo
2768         write (iout,*) "Arrays UG2 and UG2DER"
2769         do i=1,nres-1
2770           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2771      &     ((ug2(l,k,i),l=1,2),k=1,2),
2772      &     ((ug2der(l,k,i),l=1,2),k=1,2)
2773         enddo
2774         write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2775         do i=1,nres-1
2776           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2777      &     (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2778      &     (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2779         enddo
2780         write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2781         do i=1,nres-1
2782           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2783      &     costab(i),sintab(i),costab2(i),sintab2(i)
2784         enddo
2785         write (iout,*) "Array MUDER"
2786         do i=1,nres-1
2787           write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2788         enddo
2789 c      endif
2790 #endif
2791       if (nfgtasks.gt.1) then
2792         time00=MPI_Wtime()
2793 c        write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2794 c     &   " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2795 c     &   " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2796 #ifdef MATGATHER
2797         call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2798      &   MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2799      &   FG_COMM1,IERR)
2800         call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2801      &   MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2802      &   FG_COMM1,IERR)
2803         call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2804      &   MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2805      &   FG_COMM1,IERR)
2806         call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2807      &   MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2808      &   FG_COMM1,IERR)
2809         call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2810      &   MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2811      &   FG_COMM1,IERR)
2812         call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2813      &   MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2814      &   FG_COMM1,IERR)
2815         call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2816      &   MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2817      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2818         call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2819      &   MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2820      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2821         call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2822      &   MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2823      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2824         call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2825      &   MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2826      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2827         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2828      &  then
2829         call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2830      &   MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2831      &   FG_COMM1,IERR)
2832         call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2833      &   MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2834      &   FG_COMM1,IERR)
2835         call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2836      &   MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2837      &   FG_COMM1,IERR)
2838        call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2839      &   MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2840      &   FG_COMM1,IERR)
2841         call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2842      &   MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2843      &   FG_COMM1,IERR)
2844         call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2845      &   ivec_count(fg_rank1),
2846      &   MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2847      &   FG_COMM1,IERR)
2848         call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2849      &   MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2850      &   FG_COMM1,IERR)
2851         call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2852      &   MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2853      &   FG_COMM1,IERR)
2854         call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2855      &   MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2856      &   FG_COMM1,IERR)
2857         call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2858      &   MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2859      &   FG_COMM1,IERR)
2860         call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2861      &   MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2862      &   FG_COMM1,IERR)
2863         call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2864      &   MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2865      &   FG_COMM1,IERR)
2866         call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2867      &   MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2868      &   FG_COMM1,IERR)
2869         call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2870      &   ivec_count(fg_rank1),
2871      &   MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2872      &   FG_COMM1,IERR)
2873         call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2874      &   MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2875      &   FG_COMM1,IERR)
2876        call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2877      &   MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2878      &   FG_COMM1,IERR)
2879         call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2880      &   MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2881      &   FG_COMM1,IERR)
2882        call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2883      &   MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2884      &   FG_COMM1,IERR)
2885         call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2886      &   ivec_count(fg_rank1),
2887      &   MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2888      &   FG_COMM1,IERR)
2889         call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2890      &   ivec_count(fg_rank1),
2891      &   MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2892      &   FG_COMM1,IERR)
2893         call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2894      &   ivec_count(fg_rank1),
2895      &   MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2896      &   MPI_MAT2,FG_COMM1,IERR)
2897         call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2898      &   ivec_count(fg_rank1),
2899      &   MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2900      &   MPI_MAT2,FG_COMM1,IERR)
2901         endif
2902 #else
2903 c Passes matrix info through the ring
2904       isend=fg_rank1
2905       irecv=fg_rank1-1
2906       if (irecv.lt.0) irecv=nfgtasks1-1
2907       iprev=irecv
2908       inext=fg_rank1+1
2909       if (inext.ge.nfgtasks1) inext=0
2910       do i=1,nfgtasks1-1
2911 c        write (iout,*) "isend",isend," irecv",irecv
2912 c        call flush(iout)
2913         lensend=lentyp(isend)
2914         lenrecv=lentyp(irecv)
2915 c        write (iout,*) "lensend",lensend," lenrecv",lenrecv
2916 c        call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2917 c     &   MPI_ROTAT1(lensend),inext,2200+isend,
2918 c     &   ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2919 c     &   iprev,2200+irecv,FG_COMM,status,IERR)
2920 c        write (iout,*) "Gather ROTAT1"
2921 c        call flush(iout)
2922 c        call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2923 c     &   MPI_ROTAT2(lensend),inext,3300+isend,
2924 c     &   obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2925 c     &   iprev,3300+irecv,FG_COMM,status,IERR)
2926 c        write (iout,*) "Gather ROTAT2"
2927 c        call flush(iout)
2928         call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2929      &   MPI_ROTAT_OLD(lensend),inext,4400+isend,
2930      &   costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2931      &   iprev,4400+irecv,FG_COMM,status,IERR)
2932 c        write (iout,*) "Gather ROTAT_OLD"
2933 c        call flush(iout)
2934         call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2935      &   MPI_PRECOMP11(lensend),inext,5500+isend,
2936      &   mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2937      &   iprev,5500+irecv,FG_COMM,status,IERR)
2938 c        write (iout,*) "Gather PRECOMP11"
2939 c        call flush(iout)
2940         call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2941      &   MPI_PRECOMP12(lensend),inext,6600+isend,
2942      &   Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2943      &   iprev,6600+irecv,FG_COMM,status,IERR)
2944 c        write (iout,*) "Gather PRECOMP12"
2945 c        call flush(iout)
2946         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2947      &  then
2948         call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2949      &   MPI_ROTAT2(lensend),inext,7700+isend,
2950      &   ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2951      &   iprev,7700+irecv,FG_COMM,status,IERR)
2952 c        write (iout,*) "Gather PRECOMP21"
2953 c        call flush(iout)
2954         call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2955      &   MPI_PRECOMP22(lensend),inext,8800+isend,
2956      &   EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2957      &   iprev,8800+irecv,FG_COMM,status,IERR)
2958 c        write (iout,*) "Gather PRECOMP22"
2959 c        call flush(iout)
2960         call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2961      &   MPI_PRECOMP23(lensend),inext,9900+isend,
2962      &   Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2963      &   MPI_PRECOMP23(lenrecv),
2964      &   iprev,9900+irecv,FG_COMM,status,IERR)
2965 c        write (iout,*) "Gather PRECOMP23"
2966 c        call flush(iout)
2967         endif
2968         isend=irecv
2969         irecv=irecv-1
2970         if (irecv.lt.0) irecv=nfgtasks1-1
2971       enddo
2972 #endif
2973         time_gather=time_gather+MPI_Wtime()-time00
2974       endif
2975 #ifdef DEBUG
2976 c      if (fg_rank.eq.0) then
2977         write (iout,*) "Arrays UG and UGDER"
2978         do i=1,nres-1
2979           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2980      &     ((ug(l,k,i),l=1,2),k=1,2),
2981      &     ((ugder(l,k,i),l=1,2),k=1,2)
2982         enddo
2983         write (iout,*) "Arrays UG2 and UG2DER"
2984         do i=1,nres-1
2985           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2986      &     ((ug2(l,k,i),l=1,2),k=1,2),
2987      &     ((ug2der(l,k,i),l=1,2),k=1,2)
2988         enddo
2989         write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2990         do i=1,nres-1
2991           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2992      &     (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2993      &     (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2994         enddo
2995         write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2996         do i=1,nres-1
2997           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2998      &     costab(i),sintab(i),costab2(i),sintab2(i)
2999         enddo
3000         write (iout,*) "Array MUDER"
3001         do i=1,nres-1
3002           write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
3003         enddo
3004 c      endif
3005 #endif
3006 #endif
3007 cd      do i=1,nres
3008 cd        iti = itortyp(itype(i))
3009 cd        write (iout,*) i
3010 cd        do j=1,2
3011 cd        write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
3012 cd     &  (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
3013 cd        enddo
3014 cd      enddo
3015       return
3016       end
3017 C--------------------------------------------------------------------------
3018       subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
3019 C
3020 C This subroutine calculates the average interaction energy and its gradient
3021 C in the virtual-bond vectors between non-adjacent peptide groups, based on
3022 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
3023 C The potential depends both on the distance of peptide-group centers and on
3024 C the orientation of the CA-CA virtual bonds.
3025 C
3026       implicit real*8 (a-h,o-z)
3027 #ifdef MPI
3028       include 'mpif.h'
3029 #endif
3030       include 'DIMENSIONS'
3031       include 'COMMON.CONTROL'
3032       include 'COMMON.SETUP'
3033       include 'COMMON.IOUNITS'
3034       include 'COMMON.GEO'
3035       include 'COMMON.VAR'
3036       include 'COMMON.LOCAL'
3037       include 'COMMON.CHAIN'
3038       include 'COMMON.DERIV'
3039       include 'COMMON.INTERACT'
3040       include 'COMMON.CONTACTS'
3041       include 'COMMON.TORSION'
3042       include 'COMMON.VECTORS'
3043       include 'COMMON.FFIELD'
3044       include 'COMMON.TIME1'
3045       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3046      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3047       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3048      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3049       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3050      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3051      &    num_conti,j1,j2
3052 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3053 #ifdef MOMENT
3054       double precision scal_el /1.0d0/
3055 #else
3056       double precision scal_el /0.5d0/
3057 #endif
3058 C 12/13/98
3059 C 13-go grudnia roku pamietnego...
3060       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3061      &                   0.0d0,1.0d0,0.0d0,
3062      &                   0.0d0,0.0d0,1.0d0/
3063 cd      write(iout,*) 'In EELEC'
3064 cd      do i=1,nloctyp
3065 cd        write(iout,*) 'Type',i
3066 cd        write(iout,*) 'B1',B1(:,i)
3067 cd        write(iout,*) 'B2',B2(:,i)
3068 cd        write(iout,*) 'CC',CC(:,:,i)
3069 cd        write(iout,*) 'DD',DD(:,:,i)
3070 cd        write(iout,*) 'EE',EE(:,:,i)
3071 cd      enddo
3072 cd      call check_vecgrad
3073 cd      stop
3074       if (icheckgrad.eq.1) then
3075         do i=1,nres-1
3076           fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
3077           do k=1,3
3078             dc_norm(k,i)=dc(k,i)*fac
3079           enddo
3080 c          write (iout,*) 'i',i,' fac',fac
3081         enddo
3082       endif
3083       if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3084      &    .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
3085      &    wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
3086 c        call vec_and_deriv
3087 #ifdef TIMING
3088         time01=MPI_Wtime()
3089 #endif
3090         call set_matrices
3091 #ifdef TIMING
3092         time_mat=time_mat+MPI_Wtime()-time01
3093 #endif
3094       endif
3095 cd      do i=1,nres-1
3096 cd        write (iout,*) 'i=',i
3097 cd        do k=1,3
3098 cd        write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
3099 cd        enddo
3100 cd        do k=1,3
3101 cd          write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
3102 cd     &     uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3103 cd        enddo
3104 cd      enddo
3105       t_eelecij=0.0d0
3106       ees=0.0D0
3107       evdw1=0.0D0
3108       eel_loc=0.0d0
3109       eello_turn3=0.0d0
3110       eello_turn4=0.0d0
3111       ind=0
3112       do i=1,nres
3113         num_cont_hb(i)=0
3114       enddo
3115 cd      print '(a)','Enter EELEC'
3116 cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3117       do i=1,nres
3118         gel_loc_loc(i)=0.0d0
3119         gcorr_loc(i)=0.0d0
3120       enddo
3121 c
3122 c
3123 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3124 C
3125 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3126 C
3127       do i=iturn3_start,iturn3_end
3128         dxi=dc(1,i)
3129         dyi=dc(2,i)
3130         dzi=dc(3,i)
3131         dx_normi=dc_norm(1,i)
3132         dy_normi=dc_norm(2,i)
3133         dz_normi=dc_norm(3,i)
3134         xmedi=c(1,i)+0.5d0*dxi
3135         ymedi=c(2,i)+0.5d0*dyi
3136         zmedi=c(3,i)+0.5d0*dzi
3137         num_conti=0
3138         call eelecij(i,i+2,ees,evdw1,eel_loc)
3139         if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3140         num_cont_hb(i)=num_conti
3141       enddo
3142       do i=iturn4_start,iturn4_end
3143         dxi=dc(1,i)
3144         dyi=dc(2,i)
3145         dzi=dc(3,i)
3146         dx_normi=dc_norm(1,i)
3147         dy_normi=dc_norm(2,i)
3148         dz_normi=dc_norm(3,i)
3149         xmedi=c(1,i)+0.5d0*dxi
3150         ymedi=c(2,i)+0.5d0*dyi
3151         zmedi=c(3,i)+0.5d0*dzi
3152         num_conti=num_cont_hb(i)
3153         call eelecij(i,i+3,ees,evdw1,eel_loc)
3154         if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3155         num_cont_hb(i)=num_conti
3156       enddo   ! i
3157 c
3158 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3159 c
3160       do i=iatel_s,iatel_e
3161         dxi=dc(1,i)
3162         dyi=dc(2,i)
3163         dzi=dc(3,i)
3164         dx_normi=dc_norm(1,i)
3165         dy_normi=dc_norm(2,i)
3166         dz_normi=dc_norm(3,i)
3167         xmedi=c(1,i)+0.5d0*dxi
3168         ymedi=c(2,i)+0.5d0*dyi
3169         zmedi=c(3,i)+0.5d0*dzi
3170 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3171         num_conti=num_cont_hb(i)
3172         do j=ielstart(i),ielend(i)
3173           call eelecij(i,j,ees,evdw1,eel_loc)
3174         enddo ! j
3175         num_cont_hb(i)=num_conti
3176       enddo   ! i
3177 c      write (iout,*) "Number of loop steps in EELEC:",ind
3178 cd      do i=1,nres
3179 cd        write (iout,'(i3,3f10.5,5x,3f10.5)')
3180 cd     &     i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3181 cd      enddo
3182 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3183 ccc      eel_loc=eel_loc+eello_turn3
3184 cd      print *,"Processor",fg_rank," t_eelecij",t_eelecij
3185       return
3186       end
3187 C-------------------------------------------------------------------------------
3188       subroutine eelecij(i,j,ees,evdw1,eel_loc)
3189       implicit real*8 (a-h,o-z)
3190       include 'DIMENSIONS'
3191 #ifdef MPI
3192       include "mpif.h"
3193 #endif
3194       include 'COMMON.CONTROL'
3195       include 'COMMON.IOUNITS'
3196       include 'COMMON.GEO'
3197       include 'COMMON.VAR'
3198       include 'COMMON.LOCAL'
3199       include 'COMMON.CHAIN'
3200       include 'COMMON.DERIV'
3201       include 'COMMON.INTERACT'
3202       include 'COMMON.CONTACTS'
3203       include 'COMMON.TORSION'
3204       include 'COMMON.VECTORS'
3205       include 'COMMON.FFIELD'
3206       include 'COMMON.TIME1'
3207       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3208      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3209       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3210      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3211       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3212      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3213      &    num_conti,j1,j2
3214 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3215 #ifdef MOMENT
3216       double precision scal_el /1.0d0/
3217 #else
3218       double precision scal_el /0.5d0/
3219 #endif
3220 C 12/13/98
3221 C 13-go grudnia roku pamietnego...
3222       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3223      &                   0.0d0,1.0d0,0.0d0,
3224      &                   0.0d0,0.0d0,1.0d0/
3225 c          time00=MPI_Wtime()
3226 cd      write (iout,*) "eelecij",i,j
3227 c          ind=ind+1
3228           iteli=itel(i)
3229           itelj=itel(j)
3230           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3231           aaa=app(iteli,itelj)
3232           bbb=bpp(iteli,itelj)
3233           ael6i=ael6(iteli,itelj)
3234           ael3i=ael3(iteli,itelj)
3235           dxj=dc(1,j)
3236           dyj=dc(2,j)
3237           dzj=dc(3,j)
3238           dx_normj=dc_norm(1,j)
3239           dy_normj=dc_norm(2,j)
3240           dz_normj=dc_norm(3,j)
3241           xj=c(1,j)+0.5D0*dxj-xmedi
3242           yj=c(2,j)+0.5D0*dyj-ymedi
3243           zj=c(3,j)+0.5D0*dzj-zmedi
3244           rij=xj*xj+yj*yj+zj*zj
3245           rrmij=1.0D0/rij
3246           rij=dsqrt(rij)
3247           rmij=1.0D0/rij
3248           r3ij=rrmij*rmij
3249           r6ij=r3ij*r3ij
3250           cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3251           cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3252           cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3253           fac=cosa-3.0D0*cosb*cosg
3254           ev1=aaa*r6ij*r6ij
3255 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3256           if (j.eq.i+2) ev1=scal_el*ev1
3257           ev2=bbb*r6ij
3258           fac3=ael6i*r6ij
3259           fac4=ael3i*r3ij
3260           evdwij=ev1+ev2
3261           el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3262           el2=fac4*fac
3263           eesij=el1+el2
3264 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3265           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3266           ees=ees+eesij
3267           evdw1=evdw1+evdwij
3268 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3269 cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3270 cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
3271 cd     &      xmedi,ymedi,zmedi,xj,yj,zj
3272
3273           if (energy_dec) then
3274               write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3275               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3276           endif
3277
3278 C
3279 C Calculate contributions to the Cartesian gradient.
3280 C
3281 #ifdef SPLITELE
3282           facvdw=-6*rrmij*(ev1+evdwij)
3283           facel=-3*rrmij*(el1+eesij)
3284           fac1=fac
3285           erij(1)=xj*rmij
3286           erij(2)=yj*rmij
3287           erij(3)=zj*rmij
3288 *
3289 * Radial derivatives. First process both termini of the fragment (i,j)
3290 *
3291           ggg(1)=facel*xj
3292           ggg(2)=facel*yj
3293           ggg(3)=facel*zj
3294 c          do k=1,3
3295 c            ghalf=0.5D0*ggg(k)
3296 c            gelc(k,i)=gelc(k,i)+ghalf
3297 c            gelc(k,j)=gelc(k,j)+ghalf
3298 c          enddo
3299 c 9/28/08 AL Gradient compotents will be summed only at the end
3300           do k=1,3
3301             gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3302             gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3303           enddo
3304 *
3305 * Loop over residues i+1 thru j-1.
3306 *
3307 cgrad          do k=i+1,j-1
3308 cgrad            do l=1,3
3309 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3310 cgrad            enddo
3311 cgrad          enddo
3312           ggg(1)=facvdw*xj
3313           ggg(2)=facvdw*yj
3314           ggg(3)=facvdw*zj
3315 c          do k=1,3
3316 c            ghalf=0.5D0*ggg(k)
3317 c            gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3318 c            gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3319 c          enddo
3320 c 9/28/08 AL Gradient compotents will be summed only at the end
3321           do k=1,3
3322             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3323             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3324           enddo
3325 *
3326 * Loop over residues i+1 thru j-1.
3327 *
3328 cgrad          do k=i+1,j-1
3329 cgrad            do l=1,3
3330 cgrad              gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3331 cgrad            enddo
3332 cgrad          enddo
3333 #else
3334           facvdw=ev1+evdwij
3335           facel=el1+eesij
3336           fac1=fac
3337           fac=-3*rrmij*(facvdw+facvdw+facel)
3338           erij(1)=xj*rmij
3339           erij(2)=yj*rmij
3340           erij(3)=zj*rmij
3341 *
3342 * Radial derivatives. First process both termini of the fragment (i,j)
3343 *
3344           ggg(1)=fac*xj
3345           ggg(2)=fac*yj
3346           ggg(3)=fac*zj
3347 c          do k=1,3
3348 c            ghalf=0.5D0*ggg(k)
3349 c            gelc(k,i)=gelc(k,i)+ghalf
3350 c            gelc(k,j)=gelc(k,j)+ghalf
3351 c          enddo
3352 c 9/28/08 AL Gradient compotents will be summed only at the end
3353           do k=1,3
3354             gelc_long(k,j)=gelc(k,j)+ggg(k)
3355             gelc_long(k,i)=gelc(k,i)-ggg(k)
3356           enddo
3357 *
3358 * Loop over residues i+1 thru j-1.
3359 *
3360 cgrad          do k=i+1,j-1
3361 cgrad            do l=1,3
3362 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3363 cgrad            enddo
3364 cgrad          enddo
3365 c 9/28/08 AL Gradient compotents will be summed only at the end
3366           ggg(1)=facvdw*xj
3367           ggg(2)=facvdw*yj
3368           ggg(3)=facvdw*zj
3369           do k=1,3
3370             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3371             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3372           enddo
3373 #endif
3374 *
3375 * Angular part
3376 *
3377           ecosa=2.0D0*fac3*fac1+fac4
3378           fac4=-3.0D0*fac4
3379           fac3=-6.0D0*fac3
3380           ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3381           ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3382           do k=1,3
3383             dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3384             dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3385           enddo
3386 cd        print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3387 cd   &          (dcosg(k),k=1,3)
3388           do k=1,3
3389             ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3390           enddo
3391 c          do k=1,3
3392 c            ghalf=0.5D0*ggg(k)
3393 c            gelc(k,i)=gelc(k,i)+ghalf
3394 c     &               +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3395 c     &               + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3396 c            gelc(k,j)=gelc(k,j)+ghalf
3397 c     &               +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3398 c     &               + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3399 c          enddo
3400 cgrad          do k=i+1,j-1
3401 cgrad            do l=1,3
3402 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3403 cgrad            enddo
3404 cgrad          enddo
3405           do k=1,3
3406             gelc(k,i)=gelc(k,i)
3407      &               +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3408      &               + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3409             gelc(k,j)=gelc(k,j)
3410      &               +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3411      &               + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3412             gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3413             gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3414           enddo
3415           IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3416      &        .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3417      &        .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3418 C
3419 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3420 C   energy of a peptide unit is assumed in the form of a second-order
3421 C   Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3422 C   Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3423 C   are computed for EVERY pair of non-contiguous peptide groups.
3424 C
3425           if (j.lt.nres-1) then
3426             j1=j+1
3427             j2=j-1
3428           else
3429             j1=j-1
3430             j2=j-2
3431           endif
3432           kkk=0
3433           do k=1,2
3434             do l=1,2
3435               kkk=kkk+1
3436               muij(kkk)=mu(k,i)*mu(l,j)
3437             enddo
3438           enddo
3439 cd         write (iout,*) 'EELEC: i',i,' j',j
3440 cd          write (iout,*) 'j',j,' j1',j1,' j2',j2
3441 cd          write(iout,*) 'muij',muij
3442           ury=scalar(uy(1,i),erij)
3443           urz=scalar(uz(1,i),erij)
3444           vry=scalar(uy(1,j),erij)
3445           vrz=scalar(uz(1,j),erij)
3446           a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3447           a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3448           a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3449           a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3450           fac=dsqrt(-ael6i)*r3ij
3451           a22=a22*fac
3452           a23=a23*fac
3453           a32=a32*fac
3454           a33=a33*fac
3455 cd          write (iout,'(4i5,4f10.5)')
3456 cd     &     i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3457 cd          write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3458 cd          write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3459 cd     &      uy(:,j),uz(:,j)
3460 cd          write (iout,'(4f10.5)')
3461 cd     &      scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3462 cd     &      scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3463 cd          write (iout,'(4f10.5)') ury,urz,vry,vrz
3464 cd           write (iout,'(9f10.5/)')
3465 cd     &      fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3466 C Derivatives of the elements of A in virtual-bond vectors
3467           call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3468           do k=1,3
3469             uryg(k,1)=scalar(erder(1,k),uy(1,i))
3470             uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3471             uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3472             urzg(k,1)=scalar(erder(1,k),uz(1,i))
3473             urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3474             urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3475             vryg(k,1)=scalar(erder(1,k),uy(1,j))
3476             vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3477             vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3478             vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3479             vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3480             vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3481           enddo
3482 C Compute radial contributions to the gradient
3483           facr=-3.0d0*rrmij
3484           a22der=a22*facr
3485           a23der=a23*facr
3486           a32der=a32*facr
3487           a33der=a33*facr
3488           agg(1,1)=a22der*xj
3489           agg(2,1)=a22der*yj
3490           agg(3,1)=a22der*zj
3491           agg(1,2)=a23der*xj
3492           agg(2,2)=a23der*yj
3493           agg(3,2)=a23der*zj
3494           agg(1,3)=a32der*xj
3495           agg(2,3)=a32der*yj
3496           agg(3,3)=a32der*zj
3497           agg(1,4)=a33der*xj
3498           agg(2,4)=a33der*yj
3499           agg(3,4)=a33der*zj
3500 C Add the contributions coming from er
3501           fac3=-3.0d0*fac
3502           do k=1,3
3503             agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3504             agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3505             agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3506             agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3507           enddo
3508           do k=1,3
3509 C Derivatives in DC(i)
3510 cgrad            ghalf1=0.5d0*agg(k,1)
3511 cgrad            ghalf2=0.5d0*agg(k,2)
3512 cgrad            ghalf3=0.5d0*agg(k,3)
3513 cgrad            ghalf4=0.5d0*agg(k,4)
3514             aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3515      &      -3.0d0*uryg(k,2)*vry)!+ghalf1
3516             aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3517      &      -3.0d0*uryg(k,2)*vrz)!+ghalf2
3518             aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3519      &      -3.0d0*urzg(k,2)*vry)!+ghalf3
3520             aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3521      &      -3.0d0*urzg(k,2)*vrz)!+ghalf4
3522 C Derivatives in DC(i+1)
3523             aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3524      &      -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3525             aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3526      &      -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3527             aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3528      &      -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3529             aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3530      &      -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3531 C Derivatives in DC(j)
3532             aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3533      &      -3.0d0*vryg(k,2)*ury)!+ghalf1
3534             aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3535      &      -3.0d0*vrzg(k,2)*ury)!+ghalf2
3536             aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3537      &      -3.0d0*vryg(k,2)*urz)!+ghalf3
3538             aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3539      &      -3.0d0*vrzg(k,2)*urz)!+ghalf4
3540 C Derivatives in DC(j+1) or DC(nres-1)
3541             aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3542      &      -3.0d0*vryg(k,3)*ury)
3543             aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3544      &      -3.0d0*vrzg(k,3)*ury)
3545             aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3546      &      -3.0d0*vryg(k,3)*urz)
3547             aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3548      &      -3.0d0*vrzg(k,3)*urz)
3549 cgrad            if (j.eq.nres-1 .and. i.lt.j-2) then
3550 cgrad              do l=1,4
3551 cgrad                aggj1(k,l)=aggj1(k,l)+agg(k,l)
3552 cgrad              enddo
3553 cgrad            endif
3554           enddo
3555           acipa(1,1)=a22
3556           acipa(1,2)=a23
3557           acipa(2,1)=a32
3558           acipa(2,2)=a33
3559           a22=-a22
3560           a23=-a23
3561           do l=1,2
3562             do k=1,3
3563               agg(k,l)=-agg(k,l)
3564               aggi(k,l)=-aggi(k,l)
3565               aggi1(k,l)=-aggi1(k,l)
3566               aggj(k,l)=-aggj(k,l)
3567               aggj1(k,l)=-aggj1(k,l)
3568             enddo
3569           enddo
3570           if (j.lt.nres-1) then
3571             a22=-a22
3572             a32=-a32
3573             do l=1,3,2
3574               do k=1,3
3575                 agg(k,l)=-agg(k,l)
3576                 aggi(k,l)=-aggi(k,l)
3577                 aggi1(k,l)=-aggi1(k,l)
3578                 aggj(k,l)=-aggj(k,l)
3579                 aggj1(k,l)=-aggj1(k,l)
3580               enddo
3581             enddo
3582           else
3583             a22=-a22
3584             a23=-a23
3585             a32=-a32
3586             a33=-a33
3587             do l=1,4
3588               do k=1,3
3589                 agg(k,l)=-agg(k,l)
3590                 aggi(k,l)=-aggi(k,l)
3591                 aggi1(k,l)=-aggi1(k,l)
3592                 aggj(k,l)=-aggj(k,l)
3593                 aggj1(k,l)=-aggj1(k,l)
3594               enddo
3595             enddo
3596           endif
3597           ENDIF ! WCORR
3598           IF (wel_loc.gt.0.0d0) THEN
3599 C Contribution to the local-electrostatic energy coming from the i-j pair
3600           eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3601      &     +a33*muij(4)
3602 cd          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3603
3604           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3605      &            'eelloc',i,j,eel_loc_ij
3606
3607           eel_loc=eel_loc+eel_loc_ij
3608 C Partial derivatives in virtual-bond dihedral angles gamma
3609           if (i.gt.1)
3610      &    gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3611      &            a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3612      &           +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3613           gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3614      &            a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3615      &           +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3616 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3617           do l=1,3
3618             ggg(l)=agg(l,1)*muij(1)+
3619      &          agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3620             gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3621             gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3622 cgrad            ghalf=0.5d0*ggg(l)
3623 cgrad            gel_loc(l,i)=gel_loc(l,i)+ghalf
3624 cgrad            gel_loc(l,j)=gel_loc(l,j)+ghalf
3625           enddo
3626 cgrad          do k=i+1,j2
3627 cgrad            do l=1,3
3628 cgrad              gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3629 cgrad            enddo
3630 cgrad          enddo
3631 C Remaining derivatives of eello
3632           do l=1,3
3633             gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3634      &          aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3635             gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3636      &          aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3637             gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3638      &          aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3639             gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3640      &          aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3641           enddo
3642           ENDIF
3643 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3644 c          if (j.gt.i+1 .and. num_conti.le.maxconts) then
3645           if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3646      &       .and. num_conti.le.maxconts) then
3647 c            write (iout,*) i,j," entered corr"
3648 C
3649 C Calculate the contact function. The ith column of the array JCONT will
3650 C contain the numbers of atoms that make contacts with the atom I (of numbers
3651 C greater than I). The arrays FACONT and GACONT will contain the values of
3652 C the contact function and its derivative.
3653 c           r0ij=1.02D0*rpp(iteli,itelj)
3654 c           r0ij=1.11D0*rpp(iteli,itelj)
3655             r0ij=2.20D0*rpp(iteli,itelj)
3656 c           r0ij=1.55D0*rpp(iteli,itelj)
3657             call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3658             if (fcont.gt.0.0D0) then
3659               num_conti=num_conti+1
3660               if (num_conti.gt.maxconts) then
3661                 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3662      &                         ' will skip next contacts for this conf.'
3663               else
3664                 jcont_hb(num_conti,i)=j
3665 cd                write (iout,*) "i",i," j",j," num_conti",num_conti,
3666 cd     &           " jcont_hb",jcont_hb(num_conti,i)
3667                 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3668      &          wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3669 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3670 C  terms.
3671                 d_cont(num_conti,i)=rij
3672 cd                write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3673 C     --- Electrostatic-interaction matrix ---
3674                 a_chuj(1,1,num_conti,i)=a22
3675                 a_chuj(1,2,num_conti,i)=a23
3676                 a_chuj(2,1,num_conti,i)=a32
3677                 a_chuj(2,2,num_conti,i)=a33
3678 C     --- Gradient of rij
3679                 do kkk=1,3
3680                   grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3681                 enddo
3682                 kkll=0
3683                 do k=1,2
3684                   do l=1,2
3685                     kkll=kkll+1
3686                     do m=1,3
3687                       a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3688                       a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3689                       a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3690                       a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3691                       a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3692                     enddo
3693                   enddo
3694                 enddo
3695                 ENDIF
3696                 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3697 C Calculate contact energies
3698                 cosa4=4.0D0*cosa
3699                 wij=cosa-3.0D0*cosb*cosg
3700                 cosbg1=cosb+cosg
3701                 cosbg2=cosb-cosg
3702 c               fac3=dsqrt(-ael6i)/r0ij**3
3703                 fac3=dsqrt(-ael6i)*r3ij
3704 c                 ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3705                 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3706                 if (ees0tmp.gt.0) then
3707                   ees0pij=dsqrt(ees0tmp)
3708                 else
3709                   ees0pij=0
3710                 endif
3711 c                ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3712                 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3713                 if (ees0tmp.gt.0) then
3714                   ees0mij=dsqrt(ees0tmp)
3715                 else
3716                   ees0mij=0
3717                 endif
3718 c               ees0mij=0.0D0
3719                 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3720                 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3721 C Diagnostics. Comment out or remove after debugging!
3722 c               ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3723 c               ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3724 c               ees0m(num_conti,i)=0.0D0
3725 C End diagnostics.
3726 c               write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3727 c    & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3728 C Angular derivatives of the contact function
3729                 ees0pij1=fac3/ees0pij
3730                 ees0mij1=fac3/ees0mij
3731                 fac3p=-3.0D0*fac3*rrmij
3732                 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3733                 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3734 c               ees0mij1=0.0D0
3735                 ecosa1=       ees0pij1*( 1.0D0+0.5D0*wij)
3736                 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3737                 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3738                 ecosa2=       ees0mij1*(-1.0D0+0.5D0*wij)
3739                 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3740                 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3741                 ecosap=ecosa1+ecosa2
3742                 ecosbp=ecosb1+ecosb2
3743                 ecosgp=ecosg1+ecosg2
3744                 ecosam=ecosa1-ecosa2
3745                 ecosbm=ecosb1-ecosb2
3746                 ecosgm=ecosg1-ecosg2
3747 C Diagnostics
3748 c               ecosap=ecosa1
3749 c               ecosbp=ecosb1
3750 c               ecosgp=ecosg1
3751 c               ecosam=0.0D0
3752 c               ecosbm=0.0D0
3753 c               ecosgm=0.0D0
3754 C End diagnostics
3755                 facont_hb(num_conti,i)=fcont
3756                 fprimcont=fprimcont/rij
3757 cd              facont_hb(num_conti,i)=1.0D0
3758 C Following line is for diagnostics.
3759 cd              fprimcont=0.0D0
3760                 do k=1,3
3761                   dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3762                   dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3763                 enddo
3764                 do k=1,3
3765                   gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3766                   gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3767                 enddo
3768                 gggp(1)=gggp(1)+ees0pijp*xj
3769                 gggp(2)=gggp(2)+ees0pijp*yj
3770                 gggp(3)=gggp(3)+ees0pijp*zj
3771                 gggm(1)=gggm(1)+ees0mijp*xj
3772                 gggm(2)=gggm(2)+ees0mijp*yj
3773                 gggm(3)=gggm(3)+ees0mijp*zj
3774 C Derivatives due to the contact function
3775                 gacont_hbr(1,num_conti,i)=fprimcont*xj
3776                 gacont_hbr(2,num_conti,i)=fprimcont*yj
3777                 gacont_hbr(3,num_conti,i)=fprimcont*zj
3778                 do k=1,3
3779 c
3780 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3781 c          following the change of gradient-summation algorithm.
3782 c
3783 cgrad                  ghalfp=0.5D0*gggp(k)
3784 cgrad                  ghalfm=0.5D0*gggm(k)
3785                   gacontp_hb1(k,num_conti,i)=!ghalfp
3786      &              +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3787      &              + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3788                   gacontp_hb2(k,num_conti,i)=!ghalfp
3789      &              +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3790      &              + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3791                   gacontp_hb3(k,num_conti,i)=gggp(k)
3792                   gacontm_hb1(k,num_conti,i)=!ghalfm
3793      &              +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3794      &              + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3795                   gacontm_hb2(k,num_conti,i)=!ghalfm
3796      &              +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3797      &              + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3798                   gacontm_hb3(k,num_conti,i)=gggm(k)
3799                 enddo
3800 C Diagnostics. Comment out or remove after debugging!
3801 cdiag           do k=1,3
3802 cdiag             gacontp_hb1(k,num_conti,i)=0.0D0
3803 cdiag             gacontp_hb2(k,num_conti,i)=0.0D0
3804 cdiag             gacontp_hb3(k,num_conti,i)=0.0D0
3805 cdiag             gacontm_hb1(k,num_conti,i)=0.0D0
3806 cdiag             gacontm_hb2(k,num_conti,i)=0.0D0
3807 cdiag             gacontm_hb3(k,num_conti,i)=0.0D0
3808 cdiag           enddo
3809               ENDIF ! wcorr
3810               endif  ! num_conti.le.maxconts
3811             endif  ! fcont.gt.0
3812           endif    ! j.gt.i+1
3813           if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3814             do k=1,4
3815               do l=1,3
3816                 ghalf=0.5d0*agg(l,k)
3817                 aggi(l,k)=aggi(l,k)+ghalf
3818                 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3819                 aggj(l,k)=aggj(l,k)+ghalf
3820               enddo
3821             enddo
3822             if (j.eq.nres-1 .and. i.lt.j-2) then
3823               do k=1,4
3824                 do l=1,3
3825                   aggj1(l,k)=aggj1(l,k)+agg(l,k)
3826                 enddo
3827               enddo
3828             endif
3829           endif
3830 c          t_eelecij=t_eelecij+MPI_Wtime()-time00
3831       return
3832       end
3833 C-----------------------------------------------------------------------------
3834       subroutine eturn3(i,eello_turn3)
3835 C Third- and fourth-order contributions from turns
3836       implicit real*8 (a-h,o-z)
3837       include 'DIMENSIONS'
3838       include 'COMMON.IOUNITS'
3839       include 'COMMON.GEO'
3840       include 'COMMON.VAR'
3841       include 'COMMON.LOCAL'
3842       include 'COMMON.CHAIN'
3843       include 'COMMON.DERIV'
3844       include 'COMMON.INTERACT'
3845       include 'COMMON.CONTACTS'
3846       include 'COMMON.TORSION'
3847       include 'COMMON.VECTORS'
3848       include 'COMMON.FFIELD'
3849       include 'COMMON.CONTROL'
3850       dimension ggg(3)
3851       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3852      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3853      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3854       double precision agg(3,4),aggi(3,4),aggi1(3,4),
3855      &    aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3856       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3857      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3858      &    num_conti,j1,j2
3859       j=i+2
3860 c      write (iout,*) "eturn3",i,j,j1,j2
3861       a_temp(1,1)=a22
3862       a_temp(1,2)=a23
3863       a_temp(2,1)=a32
3864       a_temp(2,2)=a33
3865 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3866 C
3867 C               Third-order contributions
3868 C
3869 C                 (i+2)o----(i+3)
3870 C                      | |
3871 C                      | |
3872 C                 (i+1)o----i
3873 C
3874 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3875 cd        call checkint_turn3(i,a_temp,eello_turn3_num)
3876         call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3877         call transpose2(auxmat(1,1),auxmat1(1,1))
3878         call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3879         eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3880         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3881      &          'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3882 cd        write (2,*) 'i,',i,' j',j,'eello_turn3',
3883 cd     &    0.5d0*(pizda(1,1)+pizda(2,2)),
3884 cd     &    ' eello_turn3_num',4*eello_turn3_num
3885 C Derivatives in gamma(i)
3886         call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3887         call transpose2(auxmat2(1,1),auxmat3(1,1))
3888         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3889         gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3890 C Derivatives in gamma(i+1)
3891         call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3892         call transpose2(auxmat2(1,1),auxmat3(1,1))
3893         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3894         gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3895      &    +0.5d0*(pizda(1,1)+pizda(2,2))
3896 C Cartesian derivatives
3897         do l=1,3
3898 c            ghalf1=0.5d0*agg(l,1)
3899 c            ghalf2=0.5d0*agg(l,2)
3900 c            ghalf3=0.5d0*agg(l,3)
3901 c            ghalf4=0.5d0*agg(l,4)
3902           a_temp(1,1)=aggi(l,1)!+ghalf1
3903           a_temp(1,2)=aggi(l,2)!+ghalf2
3904           a_temp(2,1)=aggi(l,3)!+ghalf3
3905           a_temp(2,2)=aggi(l,4)!+ghalf4
3906           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3907           gcorr3_turn(l,i)=gcorr3_turn(l,i)
3908      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3909           a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3910           a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3911           a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3912           a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3913           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3914           gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3915      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3916           a_temp(1,1)=aggj(l,1)!+ghalf1
3917           a_temp(1,2)=aggj(l,2)!+ghalf2
3918           a_temp(2,1)=aggj(l,3)!+ghalf3
3919           a_temp(2,2)=aggj(l,4)!+ghalf4
3920           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3921           gcorr3_turn(l,j)=gcorr3_turn(l,j)
3922      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3923           a_temp(1,1)=aggj1(l,1)
3924           a_temp(1,2)=aggj1(l,2)
3925           a_temp(2,1)=aggj1(l,3)
3926           a_temp(2,2)=aggj1(l,4)
3927           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3928           gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3929      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3930         enddo
3931       return
3932       end
3933 C-------------------------------------------------------------------------------
3934       subroutine eturn4(i,eello_turn4)
3935 C Third- and fourth-order contributions from turns
3936       implicit real*8 (a-h,o-z)
3937       include 'DIMENSIONS'
3938       include 'COMMON.IOUNITS'
3939       include 'COMMON.GEO'
3940       include 'COMMON.VAR'
3941       include 'COMMON.LOCAL'
3942       include 'COMMON.CHAIN'
3943       include 'COMMON.DERIV'
3944       include 'COMMON.INTERACT'
3945       include 'COMMON.CONTACTS'
3946       include 'COMMON.TORSION'
3947       include 'COMMON.VECTORS'
3948       include 'COMMON.FFIELD'
3949       include 'COMMON.CONTROL'
3950       dimension ggg(3)
3951       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3952      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3953      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3954       double precision agg(3,4),aggi(3,4),aggi1(3,4),
3955      &    aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3956       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3957      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3958      &    num_conti,j1,j2
3959       j=i+3
3960 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3961 C
3962 C               Fourth-order contributions
3963 C
3964 C                 (i+3)o----(i+4)
3965 C                     /  |
3966 C               (i+2)o   |
3967 C                     \  |
3968 C                 (i+1)o----i
3969 C
3970 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3971 cd        call checkint_turn4(i,a_temp,eello_turn4_num)
3972 c        write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3973         a_temp(1,1)=a22
3974         a_temp(1,2)=a23
3975         a_temp(2,1)=a32
3976         a_temp(2,2)=a33
3977         iti1=itortyp(itype(i+1))
3978         iti2=itortyp(itype(i+2))
3979         iti3=itortyp(itype(i+3))
3980 c        write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3981         call transpose2(EUg(1,1,i+1),e1t(1,1))
3982         call transpose2(Eug(1,1,i+2),e2t(1,1))
3983         call transpose2(Eug(1,1,i+3),e3t(1,1))
3984         call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3985         call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3986         s1=scalar2(b1(1,iti2),auxvec(1))
3987         call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3988         call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3989         s2=scalar2(b1(1,iti1),auxvec(1))
3990         call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3991         call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3992         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3993         eello_turn4=eello_turn4-(s1+s2+s3)
3994         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3995      &      'eturn4',i,j,-(s1+s2+s3)
3996 cd        write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3997 cd     &    ' eello_turn4_num',8*eello_turn4_num
3998 C Derivatives in gamma(i)
3999         call transpose2(EUgder(1,1,i+1),e1tder(1,1))
4000         call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
4001         call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
4002         s1=scalar2(b1(1,iti2),auxvec(1))
4003         call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
4004         s3=0.5d0*(pizda(1,1)+pizda(2,2))
4005         gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
4006 C Derivatives in gamma(i+1)
4007         call transpose2(EUgder(1,1,i+2),e2tder(1,1))
4008         call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
4009         s2=scalar2(b1(1,iti1),auxvec(1))
4010         call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
4011         call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
4012         s3=0.5d0*(pizda(1,1)+pizda(2,2))
4013         gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
4014 C Derivatives in gamma(i+2)
4015         call transpose2(EUgder(1,1,i+3),e3tder(1,1))
4016         call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
4017         s1=scalar2(b1(1,iti2),auxvec(1))
4018         call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
4019         call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
4020         s2=scalar2(b1(1,iti1),auxvec(1))
4021         call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
4022         call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
4023         s3=0.5d0*(pizda(1,1)+pizda(2,2))
4024         gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
4025 C Cartesian derivatives
4026 C Derivatives of this turn contributions in DC(i+2)
4027         if (j.lt.nres-1) then
4028           do l=1,3
4029             a_temp(1,1)=agg(l,1)
4030             a_temp(1,2)=agg(l,2)
4031             a_temp(2,1)=agg(l,3)
4032             a_temp(2,2)=agg(l,4)
4033             call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4034             call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4035             s1=scalar2(b1(1,iti2),auxvec(1))
4036             call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4037             call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4038             s2=scalar2(b1(1,iti1),auxvec(1))
4039             call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4040             call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4041             s3=0.5d0*(pizda(1,1)+pizda(2,2))
4042             ggg(l)=-(s1+s2+s3)
4043             gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
4044           enddo
4045         endif
4046 C Remaining derivatives of this turn contribution
4047         do l=1,3
4048           a_temp(1,1)=aggi(l,1)
4049           a_temp(1,2)=aggi(l,2)
4050           a_temp(2,1)=aggi(l,3)
4051           a_temp(2,2)=aggi(l,4)
4052           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4053           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4054           s1=scalar2(b1(1,iti2),auxvec(1))
4055           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4056           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4057           s2=scalar2(b1(1,iti1),auxvec(1))
4058           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4059           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4060           s3=0.5d0*(pizda(1,1)+pizda(2,2))
4061           gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
4062           a_temp(1,1)=aggi1(l,1)
4063           a_temp(1,2)=aggi1(l,2)
4064           a_temp(2,1)=aggi1(l,3)
4065           a_temp(2,2)=aggi1(l,4)
4066           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4067           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4068           s1=scalar2(b1(1,iti2),auxvec(1))
4069           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4070           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4071           s2=scalar2(b1(1,iti1),auxvec(1))
4072           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4073           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4074           s3=0.5d0*(pizda(1,1)+pizda(2,2))
4075           gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
4076           a_temp(1,1)=aggj(l,1)
4077           a_temp(1,2)=aggj(l,2)
4078           a_temp(2,1)=aggj(l,3)
4079           a_temp(2,2)=aggj(l,4)
4080           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4081           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4082           s1=scalar2(b1(1,iti2),auxvec(1))
4083           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4084           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4085           s2=scalar2(b1(1,iti1),auxvec(1))
4086           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4087           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4088           s3=0.5d0*(pizda(1,1)+pizda(2,2))
4089           gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
4090           a_temp(1,1)=aggj1(l,1)
4091           a_temp(1,2)=aggj1(l,2)
4092           a_temp(2,1)=aggj1(l,3)
4093           a_temp(2,2)=aggj1(l,4)
4094           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4095           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4096           s1=scalar2(b1(1,iti2),auxvec(1))
4097           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4098           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4099           s2=scalar2(b1(1,iti1),auxvec(1))
4100           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4101           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4102           s3=0.5d0*(pizda(1,1)+pizda(2,2))
4103 c          write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4104           gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4105         enddo
4106       return
4107       end
4108 C-----------------------------------------------------------------------------
4109       subroutine vecpr(u,v,w)
4110       implicit real*8(a-h,o-z)
4111       dimension u(3),v(3),w(3)
4112       w(1)=u(2)*v(3)-u(3)*v(2)
4113       w(2)=-u(1)*v(3)+u(3)*v(1)
4114       w(3)=u(1)*v(2)-u(2)*v(1)
4115       return
4116       end
4117 C-----------------------------------------------------------------------------
4118       subroutine unormderiv(u,ugrad,unorm,ungrad)
4119 C This subroutine computes the derivatives of a normalized vector u, given
4120 C the derivatives computed without normalization conditions, ugrad. Returns
4121 C ungrad.
4122       implicit none
4123       double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4124       double precision vec(3)
4125       double precision scalar
4126       integer i,j
4127 c      write (2,*) 'ugrad',ugrad
4128 c      write (2,*) 'u',u
4129       do i=1,3
4130         vec(i)=scalar(ugrad(1,i),u(1))
4131       enddo
4132 c      write (2,*) 'vec',vec
4133       do i=1,3
4134         do j=1,3
4135           ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4136         enddo
4137       enddo
4138 c      write (2,*) 'ungrad',ungrad
4139       return
4140       end
4141 C-----------------------------------------------------------------------------
4142       subroutine escp_soft_sphere(evdw2,evdw2_14)
4143 C
4144 C This subroutine calculates the excluded-volume interaction energy between
4145 C peptide-group centers and side chains and its gradient in virtual-bond and
4146 C side-chain vectors.
4147 C
4148       implicit real*8 (a-h,o-z)
4149       include 'DIMENSIONS'
4150       include 'COMMON.GEO'
4151       include 'COMMON.VAR'
4152       include 'COMMON.LOCAL'
4153       include 'COMMON.CHAIN'
4154       include 'COMMON.DERIV'
4155       include 'COMMON.INTERACT'
4156       include 'COMMON.FFIELD'
4157       include 'COMMON.IOUNITS'
4158       include 'COMMON.CONTROL'
4159       dimension ggg(3)
4160       evdw2=0.0D0
4161       evdw2_14=0.0d0
4162       r0_scp=4.5d0
4163 cd    print '(a)','Enter ESCP'
4164 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4165       do i=iatscp_s,iatscp_e
4166         iteli=itel(i)
4167         xi=0.5D0*(c(1,i)+c(1,i+1))
4168         yi=0.5D0*(c(2,i)+c(2,i+1))
4169         zi=0.5D0*(c(3,i)+c(3,i+1))
4170
4171         do iint=1,nscp_gr(i)
4172
4173         do j=iscpstart(i,iint),iscpend(i,iint)
4174           itypj=itype(j)
4175 C Uncomment following three lines for SC-p interactions
4176 c         xj=c(1,nres+j)-xi
4177 c         yj=c(2,nres+j)-yi
4178 c         zj=c(3,nres+j)-zi
4179 C Uncomment following three lines for Ca-p interactions
4180           xj=c(1,j)-xi
4181           yj=c(2,j)-yi
4182           zj=c(3,j)-zi
4183           rij=xj*xj+yj*yj+zj*zj
4184           r0ij=r0_scp
4185           r0ijsq=r0ij*r0ij
4186           if (rij.lt.r0ijsq) then
4187             evdwij=0.25d0*(rij-r0ijsq)**2
4188             fac=rij-r0ijsq
4189           else
4190             evdwij=0.0d0
4191             fac=0.0d0
4192           endif
4193           evdw2=evdw2+evdwij
4194 C
4195 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4196 C
4197           ggg(1)=xj*fac
4198           ggg(2)=yj*fac
4199           ggg(3)=zj*fac
4200 cgrad          if (j.lt.i) then
4201 cd          write (iout,*) 'j<i'
4202 C Uncomment following three lines for SC-p interactions
4203 c           do k=1,3
4204 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4205 c           enddo
4206 cgrad          else
4207 cd          write (iout,*) 'j>i'
4208 cgrad            do k=1,3
4209 cgrad              ggg(k)=-ggg(k)
4210 C Uncomment following line for SC-p interactions
4211 c             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4212 cgrad            enddo
4213 cgrad          endif
4214 cgrad          do k=1,3
4215 cgrad            gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4216 cgrad          enddo
4217 cgrad          kstart=min0(i+1,j)
4218 cgrad          kend=max0(i-1,j-1)
4219 cd        write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4220 cd        write (iout,*) ggg(1),ggg(2),ggg(3)
4221 cgrad          do k=kstart,kend
4222 cgrad            do l=1,3
4223 cgrad              gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4224 cgrad            enddo
4225 cgrad          enddo
4226           do k=1,3
4227             gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4228             gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4229           enddo
4230         enddo
4231
4232         enddo ! iint
4233       enddo ! i
4234       return
4235       end
4236 C-----------------------------------------------------------------------------
4237       subroutine escp(evdw2,evdw2_14)
4238 C
4239 C This subroutine calculates the excluded-volume interaction energy between
4240 C peptide-group centers and side chains and its gradient in virtual-bond and
4241 C side-chain vectors.
4242 C
4243       implicit real*8 (a-h,o-z)
4244       include 'DIMENSIONS'
4245       include 'COMMON.GEO'
4246       include 'COMMON.VAR'
4247       include 'COMMON.LOCAL'
4248       include 'COMMON.CHAIN'
4249       include 'COMMON.DERIV'
4250       include 'COMMON.INTERACT'
4251       include 'COMMON.FFIELD'
4252       include 'COMMON.IOUNITS'
4253       include 'COMMON.CONTROL'
4254       dimension ggg(3)
4255       evdw2=0.0D0
4256       evdw2_14=0.0d0
4257 cd    print '(a)','Enter ESCP'
4258 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4259       do i=iatscp_s,iatscp_e
4260         iteli=itel(i)
4261         xi=0.5D0*(c(1,i)+c(1,i+1))
4262         yi=0.5D0*(c(2,i)+c(2,i+1))
4263         zi=0.5D0*(c(3,i)+c(3,i+1))
4264
4265         do iint=1,nscp_gr(i)
4266
4267         do j=iscpstart(i,iint),iscpend(i,iint)
4268           itypj=itype(j)
4269 C Uncomment following three lines for SC-p interactions
4270 c         xj=c(1,nres+j)-xi
4271 c         yj=c(2,nres+j)-yi
4272 c         zj=c(3,nres+j)-zi
4273 C Uncomment following three lines for Ca-p interactions
4274           xj=c(1,j)-xi
4275           yj=c(2,j)-yi
4276           zj=c(3,j)-zi
4277           rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4278           fac=rrij**expon2
4279           e1=fac*fac*aad(itypj,iteli)
4280           e2=fac*bad(itypj,iteli)
4281           if (iabs(j-i) .le. 2) then
4282             e1=scal14*e1
4283             e2=scal14*e2
4284             evdw2_14=evdw2_14+e1+e2
4285           endif
4286           evdwij=e1+e2
4287           evdw2=evdw2+evdwij
4288           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4289      &        'evdw2',i,j,evdwij
4290 C
4291 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4292 C
4293           fac=-(evdwij+e1)*rrij
4294           ggg(1)=xj*fac
4295           ggg(2)=yj*fac
4296           ggg(3)=zj*fac
4297 cgrad          if (j.lt.i) then
4298 cd          write (iout,*) 'j<i'
4299 C Uncomment following three lines for SC-p interactions
4300 c           do k=1,3
4301 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4302 c           enddo
4303 cgrad          else
4304 cd          write (iout,*) 'j>i'
4305 cgrad            do k=1,3
4306 cgrad              ggg(k)=-ggg(k)
4307 C Uncomment following line for SC-p interactions
4308 ccgrad             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4309 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4310 cgrad            enddo
4311 cgrad          endif
4312 cgrad          do k=1,3
4313 cgrad            gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4314 cgrad          enddo
4315 cgrad          kstart=min0(i+1,j)
4316 cgrad          kend=max0(i-1,j-1)
4317 cd        write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4318 cd        write (iout,*) ggg(1),ggg(2),ggg(3)
4319 cgrad          do k=kstart,kend
4320 cgrad            do l=1,3
4321 cgrad              gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4322 cgrad            enddo
4323 cgrad          enddo
4324           do k=1,3
4325             gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4326             gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4327           enddo
4328         enddo
4329
4330         enddo ! iint
4331       enddo ! i
4332       do i=1,nct
4333         do j=1,3
4334           gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4335           gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4336           gradx_scp(j,i)=expon*gradx_scp(j,i)
4337         enddo
4338       enddo
4339 C******************************************************************************
4340 C
4341 C                              N O T E !!!
4342 C
4343 C To save time the factor EXPON has been extracted from ALL components
4344 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4345 C use!
4346 C
4347 C******************************************************************************
4348       return
4349       end
4350 C--------------------------------------------------------------------------
4351       subroutine edis(ehpb)
4352 C
4353 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4354 C
4355       implicit real*8 (a-h,o-z)
4356       include 'DIMENSIONS'
4357       include 'COMMON.SBRIDGE'
4358       include 'COMMON.CHAIN'
4359       include 'COMMON.DERIV'
4360       include 'COMMON.VAR'
4361       include 'COMMON.INTERACT'
4362       include 'COMMON.IOUNITS'
4363       dimension ggg(3)
4364       ehpb=0.0D0
4365 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4366 cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
4367       if (link_end.eq.0) return
4368       do i=link_start,link_end
4369 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4370 C CA-CA distance used in regularization of structure.
4371         ii=ihpb(i)
4372         jj=jhpb(i)
4373 C iii and jjj point to the residues for which the distance is assigned.
4374         if (ii.gt.nres) then
4375           iii=ii-nres
4376           jjj=jj-nres
4377         else
4378           iii=ii
4379           jjj=jj
4380         endif
4381 c        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4382 c     &    dhpb(i),dhpb1(i),forcon(i)
4383 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4384 C    distance and angle dependent SS bond potential.
4385 cmc        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4386 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4387         if (.not.dyn_ss .and. i.le.nss) then
4388 C 15/02/13 CC dynamic SSbond - additional check
4389          if (ii.gt.nres
4390      &       .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4391           call ssbond_ene(iii,jjj,eij)
4392           ehpb=ehpb+2*eij
4393          endif
4394 cd          write (iout,*) "eij",eij
4395         else if (ii.gt.nres .and. jj.gt.nres) then
4396 c Restraints from contact prediction
4397           dd=dist(ii,jj)
4398           if (dhpb1(i).gt.0.0d0) then
4399             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4400             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4401 c            write (iout,*) "beta nmr",
4402 c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4403           else
4404             dd=dist(ii,jj)
4405             rdis=dd-dhpb(i)
4406 C Get the force constant corresponding to this distance.
4407             waga=forcon(i)
4408 C Calculate the contribution to energy.
4409             ehpb=ehpb+waga*rdis*rdis
4410 c            write (iout,*) "beta reg",dd,waga*rdis*rdis
4411 C
4412 C Evaluate gradient.
4413 C
4414             fac=waga*rdis/dd
4415           endif
4416           do j=1,3
4417             ggg(j)=fac*(c(j,jj)-c(j,ii))
4418           enddo
4419           do j=1,3
4420             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4421             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4422           enddo
4423           do k=1,3
4424             ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4425             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4426           enddo
4427         else
4428 C Calculate the distance between the two points and its difference from the
4429 C target distance.
4430           dd=dist(ii,jj)
4431           if (dhpb1(i).gt.0.0d0) then
4432             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4433             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4434 c            write (iout,*) "alph nmr",
4435 c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4436           else
4437             rdis=dd-dhpb(i)
4438 C Get the force constant corresponding to this distance.
4439             waga=forcon(i)
4440 C Calculate the contribution to energy.
4441             ehpb=ehpb+waga*rdis*rdis
4442 c            write (iout,*) "alpha reg",dd,waga*rdis*rdis
4443 C
4444 C Evaluate gradient.
4445 C
4446             fac=waga*rdis/dd
4447           endif
4448 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4449 cd   &   ' waga=',waga,' fac=',fac
4450             do j=1,3
4451               ggg(j)=fac*(c(j,jj)-c(j,ii))
4452             enddo
4453 cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4454 C If this is a SC-SC distance, we need to calculate the contributions to the
4455 C Cartesian gradient in the SC vectors (ghpbx).
4456           if (iii.lt.ii) then
4457           do j=1,3
4458             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4459             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4460           enddo
4461           endif
4462 cgrad        do j=iii,jjj-1
4463 cgrad          do k=1,3
4464 cgrad            ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4465 cgrad          enddo
4466 cgrad        enddo
4467           do k=1,3
4468             ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4469             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4470           enddo
4471         endif
4472       enddo
4473       ehpb=0.5D0*ehpb
4474       return
4475       end
4476 C--------------------------------------------------------------------------
4477       subroutine ssbond_ene(i,j,eij)
4478 C
4479 C Calculate the distance and angle dependent SS-bond potential energy
4480 C using a free-energy function derived based on RHF/6-31G** ab initio
4481 C calculations of diethyl disulfide.
4482 C
4483 C A. Liwo and U. Kozlowska, 11/24/03
4484 C
4485       implicit real*8 (a-h,o-z)
4486       include 'DIMENSIONS'
4487       include 'COMMON.SBRIDGE'
4488       include 'COMMON.CHAIN'
4489       include 'COMMON.DERIV'
4490       include 'COMMON.LOCAL'
4491       include 'COMMON.INTERACT'
4492       include 'COMMON.VAR'
4493       include 'COMMON.IOUNITS'
4494       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4495       itypi=itype(i)
4496       xi=c(1,nres+i)
4497       yi=c(2,nres+i)
4498       zi=c(3,nres+i)
4499       dxi=dc_norm(1,nres+i)
4500       dyi=dc_norm(2,nres+i)
4501       dzi=dc_norm(3,nres+i)
4502 c      dsci_inv=dsc_inv(itypi)
4503       dsci_inv=vbld_inv(nres+i)
4504       itypj=itype(j)
4505 c      dscj_inv=dsc_inv(itypj)
4506       dscj_inv=vbld_inv(nres+j)
4507       xj=c(1,nres+j)-xi
4508       yj=c(2,nres+j)-yi
4509       zj=c(3,nres+j)-zi
4510       dxj=dc_norm(1,nres+j)
4511       dyj=dc_norm(2,nres+j)
4512       dzj=dc_norm(3,nres+j)
4513       rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4514       rij=dsqrt(rrij)
4515       erij(1)=xj*rij
4516       erij(2)=yj*rij
4517       erij(3)=zj*rij
4518       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4519       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4520       om12=dxi*dxj+dyi*dyj+dzi*dzj
4521       do k=1,3
4522         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4523         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4524       enddo
4525       rij=1.0d0/rij
4526       deltad=rij-d0cm
4527       deltat1=1.0d0-om1
4528       deltat2=1.0d0+om2
4529       deltat12=om2-om1+2.0d0
4530       cosphi=om12-om1*om2
4531       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4532      &  +akct*deltad*deltat12+ebr
4533      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4534 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4535 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4536 c     &  " deltat12",deltat12," eij",eij
4537       ed=2*akcm*deltad+akct*deltat12
4538       pom1=akct*deltad
4539       pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4540       eom1=-2*akth*deltat1-pom1-om2*pom2
4541       eom2= 2*akth*deltat2+pom1-om1*pom2
4542       eom12=pom2
4543       do k=1,3
4544         ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4545         ghpbx(k,i)=ghpbx(k,i)-ggk
4546      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4547      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4548         ghpbx(k,j)=ghpbx(k,j)+ggk
4549      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4550      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4551         ghpbc(k,i)=ghpbc(k,i)-ggk
4552         ghpbc(k,j)=ghpbc(k,j)+ggk
4553       enddo
4554 C
4555 C Calculate the components of the gradient in DC and X
4556 C
4557 cgrad      do k=i,j-1
4558 cgrad        do l=1,3
4559 cgrad          ghpbc(l,k)=ghpbc(l,k)+gg(l)
4560 cgrad        enddo
4561 cgrad      enddo
4562       return
4563       end
4564 C--------------------------------------------------------------------------
4565       subroutine ebond(estr)
4566 c
4567 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4568 c
4569       implicit real*8 (a-h,o-z)
4570       include 'DIMENSIONS'
4571       include 'COMMON.LOCAL'
4572       include 'COMMON.GEO'
4573       include 'COMMON.INTERACT'
4574       include 'COMMON.DERIV'
4575       include 'COMMON.VAR'
4576       include 'COMMON.CHAIN'
4577       include 'COMMON.IOUNITS'
4578       include 'COMMON.NAMES'
4579       include 'COMMON.FFIELD'
4580       include 'COMMON.CONTROL'
4581       include 'COMMON.SETUP'
4582       double precision u(3),ud(3)
4583       estr=0.0d0
4584       do i=ibondp_start,ibondp_end
4585         diff = vbld(i)-vbldp0
4586 c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4587         estr=estr+diff*diff
4588         do j=1,3
4589           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4590         enddo
4591 c        write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4592       enddo
4593       estr=0.5d0*AKP*estr
4594 c
4595 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4596 c
4597       do i=ibond_start,ibond_end
4598         iti=itype(i)
4599         if (iti.ne.10) then
4600           nbi=nbondterm(iti)
4601           if (nbi.eq.1) then
4602             diff=vbld(i+nres)-vbldsc0(1,iti)
4603 c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4604 c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
4605             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4606             do j=1,3
4607               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4608             enddo
4609           else
4610             do j=1,nbi
4611               diff=vbld(i+nres)-vbldsc0(j,iti)
4612               ud(j)=aksc(j,iti)*diff
4613               u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4614             enddo
4615             uprod=u(1)
4616             do j=2,nbi
4617               uprod=uprod*u(j)
4618             enddo
4619             usum=0.0d0
4620             usumsqder=0.0d0
4621             do j=1,nbi
4622               uprod1=1.0d0
4623               uprod2=1.0d0
4624               do k=1,nbi
4625                 if (k.ne.j) then
4626                   uprod1=uprod1*u(k)
4627                   uprod2=uprod2*u(k)*u(k)
4628                 endif
4629               enddo
4630               usum=usum+uprod1
4631               usumsqder=usumsqder+ud(j)*uprod2
4632             enddo
4633             estr=estr+uprod/usum
4634             do j=1,3
4635              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4636             enddo
4637           endif
4638         endif
4639       enddo
4640       return
4641       end
4642 #ifdef CRYST_THETA
4643 C--------------------------------------------------------------------------
4644       subroutine ebend(etheta)
4645 C
4646 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4647 C angles gamma and its derivatives in consecutive thetas and gammas.
4648 C
4649       implicit real*8 (a-h,o-z)
4650       include 'DIMENSIONS'
4651       include 'COMMON.LOCAL'
4652       include 'COMMON.GEO'
4653       include 'COMMON.INTERACT'
4654       include 'COMMON.DERIV'
4655       include 'COMMON.VAR'
4656       include 'COMMON.CHAIN'
4657       include 'COMMON.IOUNITS'
4658       include 'COMMON.NAMES'
4659       include 'COMMON.FFIELD'
4660       include 'COMMON.CONTROL'
4661       common /calcthet/ term1,term2,termm,diffak,ratak,
4662      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4663      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4664       double precision y(2),z(2)
4665       delta=0.02d0*pi
4666 c      time11=dexp(-2*time)
4667 c      time12=1.0d0
4668       etheta=0.0D0
4669 c     write (*,'(a,i2)') 'EBEND ICG=',icg
4670       do i=ithet_start,ithet_end
4671 C Zero the energy function and its derivative at 0 or pi.
4672         call splinthet(theta(i),0.5d0*delta,ss,ssd)
4673         it=itype(i-1)
4674         if (i.gt.3) then
4675 #ifdef OSF
4676           phii=phi(i)
4677           if (phii.ne.phii) phii=150.0
4678 #else
4679           phii=phi(i)
4680 #endif
4681           y(1)=dcos(phii)
4682           y(2)=dsin(phii)
4683         else
4684           y(1)=0.0D0
4685           y(2)=0.0D0
4686         endif
4687         if (i.lt.nres) then
4688 #ifdef OSF
4689           phii1=phi(i+1)
4690           if (phii1.ne.phii1) phii1=150.0
4691           phii1=pinorm(phii1)
4692           z(1)=cos(phii1)
4693 #else
4694           phii1=phi(i+1)
4695           z(1)=dcos(phii1)
4696 #endif
4697           z(2)=dsin(phii1)
4698         else
4699           z(1)=0.0D0
4700           z(2)=0.0D0
4701         endif
4702 C Calculate the "mean" value of theta from the part of the distribution
4703 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4704 C In following comments this theta will be referred to as t_c.
4705         thet_pred_mean=0.0d0
4706         do k=1,2
4707           athetk=athet(k,it)
4708           bthetk=bthet(k,it)
4709           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4710         enddo
4711         dthett=thet_pred_mean*ssd
4712         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4713 C Derivatives of the "mean" values in gamma1 and gamma2.
4714         dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4715         dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4716         if (theta(i).gt.pi-delta) then
4717           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4718      &         E_tc0)
4719           call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4720           call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4721           call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4722      &        E_theta)
4723           call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4724      &        E_tc)
4725         else if (theta(i).lt.delta) then
4726           call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4727           call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4728           call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4729      &        E_theta)
4730           call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4731           call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4732      &        E_tc)
4733         else
4734           call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4735      &        E_theta,E_tc)
4736         endif
4737         etheta=etheta+ethetai
4738         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4739      &      'ebend',i,ethetai
4740         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4741         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4742         gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
4743       enddo
4744 C Ufff.... We've done all this!!!
4745       return
4746       end
4747 C---------------------------------------------------------------------------
4748       subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4749      &     E_tc)
4750       implicit real*8 (a-h,o-z)
4751       include 'DIMENSIONS'
4752       include 'COMMON.LOCAL'
4753       include 'COMMON.IOUNITS'
4754       common /calcthet/ term1,term2,termm,diffak,ratak,
4755      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4756      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4757 C Calculate the contributions to both Gaussian lobes.
4758 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4759 C The "polynomial part" of the "standard deviation" of this part of
4760 C the distribution.
4761         sig=polthet(3,it)
4762         do j=2,0,-1
4763           sig=sig*thet_pred_mean+polthet(j,it)
4764         enddo
4765 C Derivative of the "interior part" of the "standard deviation of the"
4766 C gamma-dependent Gaussian lobe in t_c.
4767         sigtc=3*polthet(3,it)
4768         do j=2,1,-1
4769           sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4770         enddo
4771         sigtc=sig*sigtc
4772 C Set the parameters of both Gaussian lobes of the distribution.
4773 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4774         fac=sig*sig+sigc0(it)
4775         sigcsq=fac+fac
4776         sigc=1.0D0/sigcsq
4777 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4778         sigsqtc=-4.0D0*sigcsq*sigtc
4779 c       print *,i,sig,sigtc,sigsqtc
4780 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4781         sigtc=-sigtc/(fac*fac)
4782 C Following variable is sigma(t_c)**(-2)
4783         sigcsq=sigcsq*sigcsq
4784         sig0i=sig0(it)
4785         sig0inv=1.0D0/sig0i**2
4786         delthec=thetai-thet_pred_mean
4787         delthe0=thetai-theta0i
4788         term1=-0.5D0*sigcsq*delthec*delthec
4789         term2=-0.5D0*sig0inv*delthe0*delthe0
4790 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4791 C NaNs in taking the logarithm. We extract the largest exponent which is added
4792 C to the energy (this being the log of the distribution) at the end of energy
4793 C term evaluation for this virtual-bond angle.
4794         if (term1.gt.term2) then
4795           termm=term1
4796           term2=dexp(term2-termm)
4797           term1=1.0d0
4798         else
4799           termm=term2
4800           term1=dexp(term1-termm)
4801           term2=1.0d0
4802         endif
4803 C The ratio between the gamma-independent and gamma-dependent lobes of
4804 C the distribution is a Gaussian function of thet_pred_mean too.
4805         diffak=gthet(2,it)-thet_pred_mean
4806         ratak=diffak/gthet(3,it)**2
4807         ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4808 C Let's differentiate it in thet_pred_mean NOW.
4809         aktc=ak*ratak
4810 C Now put together the distribution terms to make complete distribution.
4811         termexp=term1+ak*term2
4812         termpre=sigc+ak*sig0i
4813 C Contribution of the bending energy from this theta is just the -log of
4814 C the sum of the contributions from the two lobes and the pre-exponential
4815 C factor. Simple enough, isn't it?
4816         ethetai=(-dlog(termexp)-termm+dlog(termpre))
4817 C NOW the derivatives!!!
4818 C 6/6/97 Take into account the deformation.
4819         E_theta=(delthec*sigcsq*term1
4820      &       +ak*delthe0*sig0inv*term2)/termexp
4821         E_tc=((sigtc+aktc*sig0i)/termpre
4822      &      -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4823      &       aktc*term2)/termexp)
4824       return
4825       end
4826 c-----------------------------------------------------------------------------
4827       subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4828       implicit real*8 (a-h,o-z)
4829       include 'DIMENSIONS'
4830       include 'COMMON.LOCAL'
4831       include 'COMMON.IOUNITS'
4832       common /calcthet/ term1,term2,termm,diffak,ratak,
4833      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4834      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4835       delthec=thetai-thet_pred_mean
4836       delthe0=thetai-theta0i
4837 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4838       t3 = thetai-thet_pred_mean
4839       t6 = t3**2
4840       t9 = term1
4841       t12 = t3*sigcsq
4842       t14 = t12+t6*sigsqtc
4843       t16 = 1.0d0
4844       t21 = thetai-theta0i
4845       t23 = t21**2
4846       t26 = term2
4847       t27 = t21*t26
4848       t32 = termexp
4849       t40 = t32**2
4850       E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4851      & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4852      & *(-t12*t9-ak*sig0inv*t27)
4853       return
4854       end
4855 #else
4856 C--------------------------------------------------------------------------
4857       subroutine ebend(etheta)
4858 C
4859 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4860 C angles gamma and its derivatives in consecutive thetas and gammas.
4861 C ab initio-derived potentials from
4862 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4863 C
4864       implicit real*8 (a-h,o-z)
4865       include 'DIMENSIONS'
4866       include 'COMMON.LOCAL'
4867       include 'COMMON.GEO'
4868       include 'COMMON.INTERACT'
4869       include 'COMMON.DERIV'
4870       include 'COMMON.VAR'
4871       include 'COMMON.CHAIN'
4872       include 'COMMON.IOUNITS'
4873       include 'COMMON.NAMES'
4874       include 'COMMON.FFIELD'
4875       include 'COMMON.CONTROL'
4876       double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4877      & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4878      & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4879      & sinph1ph2(maxdouble,maxdouble)
4880       logical lprn /.false./, lprn1 /.false./
4881       etheta=0.0D0
4882 c      write (iout,*) "EBEND ithet_start",ithet_start,
4883 c     &     " ithet_end",ithet_end
4884       do i=ithet_start,ithet_end
4885         if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4886      &(itype(i).eq.ntyp1)) cycle
4887         dethetai=0.0d0
4888         dephii=0.0d0
4889         dephii1=0.0d0
4890         theti2=0.5d0*theta(i)
4891         ityp2=ithetyp(itype(i-1))
4892         do k=1,nntheterm
4893           coskt(k)=dcos(k*theti2)
4894           sinkt(k)=dsin(k*theti2)
4895         enddo
4896 C        if (i.gt.3) then
4897          if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
4898 #ifdef OSF
4899           phii=phi(i)
4900           if (phii.ne.phii) phii=150.0
4901 #else
4902           phii=phi(i)
4903 #endif
4904           ityp1=ithetyp(itype(i-2))
4905           do k=1,nsingle
4906             cosph1(k)=dcos(k*phii)
4907             sinph1(k)=dsin(k*phii)
4908           enddo
4909         else
4910           phii=0.0d0
4911           ityp1=ithetyp(itype(i-2))
4912           do k=1,nsingle
4913             cosph1(k)=0.0d0
4914             sinph1(k)=0.0d0
4915           enddo
4916         endif
4917         if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
4918 #ifdef OSF
4919           phii1=phi(i+1)
4920           if (phii1.ne.phii1) phii1=150.0
4921           phii1=pinorm(phii1)
4922 #else
4923           phii1=phi(i+1)
4924 #endif
4925           ityp3=ithetyp(itype(i))
4926           do k=1,nsingle
4927             cosph2(k)=dcos(k*phii1)
4928             sinph2(k)=dsin(k*phii1)
4929           enddo
4930         else
4931           phii1=0.0d0
4932           ityp3=ithetyp(itype(i))
4933           do k=1,nsingle
4934             cosph2(k)=0.0d0
4935             sinph2(k)=0.0d0
4936           enddo
4937         endif
4938         ethetai=aa0thet(ityp1,ityp2,ityp3)
4939         do k=1,ndouble
4940           do l=1,k-1
4941             ccl=cosph1(l)*cosph2(k-l)
4942             ssl=sinph1(l)*sinph2(k-l)
4943             scl=sinph1(l)*cosph2(k-l)
4944             csl=cosph1(l)*sinph2(k-l)
4945             cosph1ph2(l,k)=ccl-ssl
4946             cosph1ph2(k,l)=ccl+ssl
4947             sinph1ph2(l,k)=scl+csl
4948             sinph1ph2(k,l)=scl-csl
4949           enddo
4950         enddo
4951         if (lprn) then
4952         write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4953      &    " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4954         write (iout,*) "coskt and sinkt"
4955         do k=1,nntheterm
4956           write (iout,*) k,coskt(k),sinkt(k)
4957         enddo
4958         endif
4959         do k=1,ntheterm
4960           ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4961           dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4962      &      *coskt(k)
4963           if (lprn)
4964      &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4965      &     " ethetai",ethetai
4966         enddo
4967         if (lprn) then
4968         write (iout,*) "cosph and sinph"
4969         do k=1,nsingle
4970           write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4971         enddo
4972         write (iout,*) "cosph1ph2 and sinph2ph2"
4973         do k=2,ndouble
4974           do l=1,k-1
4975             write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4976      &         sinph1ph2(l,k),sinph1ph2(k,l)
4977           enddo
4978         enddo
4979         write(iout,*) "ethetai",ethetai
4980         endif
4981         do m=1,ntheterm2
4982           do k=1,nsingle
4983             aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4984      &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4985      &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4986      &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4987             ethetai=ethetai+sinkt(m)*aux
4988             dethetai=dethetai+0.5d0*m*aux*coskt(m)
4989             dephii=dephii+k*sinkt(m)*(
4990      &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4991      &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4992             dephii1=dephii1+k*sinkt(m)*(
4993      &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4994      &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4995             if (lprn)
4996      &      write (iout,*) "m",m," k",k," bbthet",
4997      &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4998      &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4999      &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
5000      &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5001           enddo
5002         enddo
5003         if (lprn)
5004      &  write(iout,*) "ethetai",ethetai
5005         do m=1,ntheterm3
5006           do k=2,ndouble
5007             do l=1,k-1
5008               aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5009      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
5010      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5011      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
5012               ethetai=ethetai+sinkt(m)*aux
5013               dethetai=dethetai+0.5d0*m*coskt(m)*aux
5014               dephii=dephii+l*sinkt(m)*(
5015      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
5016      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5017      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5018      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5019               dephii1=dephii1+(k-l)*sinkt(m)*(
5020      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5021      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5022      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
5023      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5024               if (lprn) then
5025               write (iout,*) "m",m," k",k," l",l," ffthet",
5026      &            ffthet(l,k,m,ityp1,ityp2,ityp3),
5027      &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
5028      &            ggthet(l,k,m,ityp1,ityp2,ityp3),
5029      &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5030               write (iout,*) cosph1ph2(l,k)*sinkt(m),
5031      &            cosph1ph2(k,l)*sinkt(m),
5032      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
5033               endif
5034             enddo
5035           enddo
5036         enddo
5037 10      continue
5038 c        lprn1=.true.
5039         if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
5040      &  'ebe', i,theta(i)*rad2deg,phii*rad2deg,
5041      &   phii1*rad2deg,ethetai
5042 c        lprn1=.false.
5043         etheta=etheta+ethetai
5044         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
5045         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
5046         gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
5047       enddo
5048       return
5049       end
5050 #endif
5051 #ifdef CRYST_SC
5052 c-----------------------------------------------------------------------------
5053       subroutine esc(escloc)
5054 C Calculate the local energy of a side chain and its derivatives in the
5055 C corresponding virtual-bond valence angles THETA and the spherical angles
5056 C ALPHA and OMEGA.
5057       implicit real*8 (a-h,o-z)
5058       include 'DIMENSIONS'
5059       include 'COMMON.GEO'
5060       include 'COMMON.LOCAL'
5061       include 'COMMON.VAR'
5062       include 'COMMON.INTERACT'
5063       include 'COMMON.DERIV'
5064       include 'COMMON.CHAIN'
5065       include 'COMMON.IOUNITS'
5066       include 'COMMON.NAMES'
5067       include 'COMMON.FFIELD'
5068       include 'COMMON.CONTROL'
5069       double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
5070      &     ddersc0(3),ddummy(3),xtemp(3),temp(3)
5071       common /sccalc/ time11,time12,time112,theti,it,nlobit
5072       delta=0.02d0*pi
5073       escloc=0.0D0
5074 c     write (iout,'(a)') 'ESC'
5075       do i=loc_start,loc_end
5076         it=itype(i)
5077         if (it.eq.10) goto 1
5078         nlobit=nlob(it)
5079 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
5080 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
5081         theti=theta(i+1)-pipol
5082         x(1)=dtan(theti)
5083         x(2)=alph(i)
5084         x(3)=omeg(i)
5085
5086         if (x(2).gt.pi-delta) then
5087           xtemp(1)=x(1)
5088           xtemp(2)=pi-delta
5089           xtemp(3)=x(3)
5090           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5091           xtemp(2)=pi
5092           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5093           call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
5094      &        escloci,dersc(2))
5095           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5096      &        ddersc0(1),dersc(1))
5097           call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
5098      &        ddersc0(3),dersc(3))
5099           xtemp(2)=pi-delta
5100           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5101           xtemp(2)=pi
5102           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5103           call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5104      &            dersc0(2),esclocbi,dersc02)
5105           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5106      &            dersc12,dersc01)
5107           call splinthet(x(2),0.5d0*delta,ss,ssd)
5108           dersc0(1)=dersc01
5109           dersc0(2)=dersc02
5110           dersc0(3)=0.0d0
5111           do k=1,3
5112             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5113           enddo
5114           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5115 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5116 c    &             esclocbi,ss,ssd
5117           escloci=ss*escloci+(1.0d0-ss)*esclocbi
5118 c         escloci=esclocbi
5119 c         write (iout,*) escloci
5120         else if (x(2).lt.delta) then
5121           xtemp(1)=x(1)
5122           xtemp(2)=delta
5123           xtemp(3)=x(3)
5124           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5125           xtemp(2)=0.0d0
5126           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5127           call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5128      &        escloci,dersc(2))
5129           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5130      &        ddersc0(1),dersc(1))
5131           call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5132      &        ddersc0(3),dersc(3))
5133           xtemp(2)=delta
5134           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5135           xtemp(2)=0.0d0
5136           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5137           call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5138      &            dersc0(2),esclocbi,dersc02)
5139           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5140      &            dersc12,dersc01)
5141           dersc0(1)=dersc01
5142           dersc0(2)=dersc02
5143           dersc0(3)=0.0d0
5144           call splinthet(x(2),0.5d0*delta,ss,ssd)
5145           do k=1,3
5146             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5147           enddo
5148           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5149 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5150 c    &             esclocbi,ss,ssd
5151           escloci=ss*escloci+(1.0d0-ss)*esclocbi
5152 c         write (iout,*) escloci
5153         else
5154           call enesc(x,escloci,dersc,ddummy,.false.)
5155         endif
5156
5157         escloc=escloc+escloci
5158         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5159      &     'escloc',i,escloci
5160 c       write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5161
5162         gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5163      &   wscloc*dersc(1)
5164         gloc(ialph(i,1),icg)=wscloc*dersc(2)
5165         gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5166     1   continue
5167       enddo
5168       return
5169       end
5170 C---------------------------------------------------------------------------
5171       subroutine enesc(x,escloci,dersc,ddersc,mixed)
5172       implicit real*8 (a-h,o-z)
5173       include 'DIMENSIONS'
5174       include 'COMMON.GEO'
5175       include 'COMMON.LOCAL'
5176       include 'COMMON.IOUNITS'
5177       common /sccalc/ time11,time12,time112,theti,it,nlobit
5178       double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5179       double precision contr(maxlob,-1:1)
5180       logical mixed
5181 c       write (iout,*) 'it=',it,' nlobit=',nlobit
5182         escloc_i=0.0D0
5183         do j=1,3
5184           dersc(j)=0.0D0
5185           if (mixed) ddersc(j)=0.0d0
5186         enddo
5187         x3=x(3)
5188
5189 C Because of periodicity of the dependence of the SC energy in omega we have
5190 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5191 C To avoid underflows, first compute & store the exponents.
5192
5193         do iii=-1,1
5194
5195           x(3)=x3+iii*dwapi
5196
5197           do j=1,nlobit
5198             do k=1,3
5199               z(k)=x(k)-censc(k,j,it)
5200             enddo
5201             do k=1,3
5202               Axk=0.0D0
5203               do l=1,3
5204                 Axk=Axk+gaussc(l,k,j,it)*z(l)
5205               enddo
5206               Ax(k,j,iii)=Axk
5207             enddo
5208             expfac=0.0D0
5209             do k=1,3
5210               expfac=expfac+Ax(k,j,iii)*z(k)
5211             enddo
5212             contr(j,iii)=expfac
5213           enddo ! j
5214
5215         enddo ! iii
5216
5217         x(3)=x3
5218 C As in the case of ebend, we want to avoid underflows in exponentiation and
5219 C subsequent NaNs and INFs in energy calculation.
5220 C Find the largest exponent
5221         emin=contr(1,-1)
5222         do iii=-1,1
5223           do j=1,nlobit
5224             if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5225           enddo
5226         enddo
5227         emin=0.5D0*emin
5228 cd      print *,'it=',it,' emin=',emin
5229
5230 C Compute the contribution to SC energy and derivatives
5231         do iii=-1,1
5232
5233           do j=1,nlobit
5234 #ifdef OSF
5235             adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5236             if(adexp.ne.adexp) adexp=1.0
5237             expfac=dexp(adexp)
5238 #else
5239             expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5240 #endif
5241 cd          print *,'j=',j,' expfac=',expfac
5242             escloc_i=escloc_i+expfac
5243             do k=1,3
5244               dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5245             enddo
5246             if (mixed) then
5247               do k=1,3,2
5248                 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5249      &            +gaussc(k,2,j,it))*expfac
5250               enddo
5251             endif
5252           enddo
5253
5254         enddo ! iii
5255
5256         dersc(1)=dersc(1)/cos(theti)**2
5257         ddersc(1)=ddersc(1)/cos(theti)**2
5258         ddersc(3)=ddersc(3)
5259
5260         escloci=-(dlog(escloc_i)-emin)
5261         do j=1,3
5262           dersc(j)=dersc(j)/escloc_i
5263         enddo
5264         if (mixed) then
5265           do j=1,3,2
5266             ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5267           enddo
5268         endif
5269       return
5270       end
5271 C------------------------------------------------------------------------------
5272       subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5273       implicit real*8 (a-h,o-z)
5274       include 'DIMENSIONS'
5275       include 'COMMON.GEO'
5276       include 'COMMON.LOCAL'
5277       include 'COMMON.IOUNITS'
5278       common /sccalc/ time11,time12,time112,theti,it,nlobit
5279       double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5280       double precision contr(maxlob)
5281       logical mixed
5282
5283       escloc_i=0.0D0
5284
5285       do j=1,3
5286         dersc(j)=0.0D0
5287       enddo
5288
5289       do j=1,nlobit
5290         do k=1,2
5291           z(k)=x(k)-censc(k,j,it)
5292         enddo
5293         z(3)=dwapi
5294         do k=1,3
5295           Axk=0.0D0
5296           do l=1,3
5297             Axk=Axk+gaussc(l,k,j,it)*z(l)
5298           enddo
5299           Ax(k,j)=Axk
5300         enddo
5301         expfac=0.0D0
5302         do k=1,3
5303           expfac=expfac+Ax(k,j)*z(k)
5304         enddo
5305         contr(j)=expfac
5306       enddo ! j
5307
5308 C As in the case of ebend, we want to avoid underflows in exponentiation and
5309 C subsequent NaNs and INFs in energy calculation.
5310 C Find the largest exponent
5311       emin=contr(1)
5312       do j=1,nlobit
5313         if (emin.gt.contr(j)) emin=contr(j)
5314       enddo
5315       emin=0.5D0*emin
5316
5317 C Compute the contribution to SC energy and derivatives
5318
5319       dersc12=0.0d0
5320       do j=1,nlobit
5321         expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5322         escloc_i=escloc_i+expfac
5323         do k=1,2
5324           dersc(k)=dersc(k)+Ax(k,j)*expfac
5325         enddo
5326         if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5327      &            +gaussc(1,2,j,it))*expfac
5328         dersc(3)=0.0d0
5329       enddo
5330
5331       dersc(1)=dersc(1)/cos(theti)**2
5332       dersc12=dersc12/cos(theti)**2
5333       escloci=-(dlog(escloc_i)-emin)
5334       do j=1,2
5335         dersc(j)=dersc(j)/escloc_i
5336       enddo
5337       if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5338       return
5339       end
5340 #else
5341 c----------------------------------------------------------------------------------
5342       subroutine esc(escloc)
5343 C Calculate the local energy of a side chain and its derivatives in the
5344 C corresponding virtual-bond valence angles THETA and the spherical angles
5345 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5346 C added by Urszula Kozlowska. 07/11/2007
5347 C
5348       implicit real*8 (a-h,o-z)
5349       include 'DIMENSIONS'
5350       include 'COMMON.GEO'
5351       include 'COMMON.LOCAL'
5352       include 'COMMON.VAR'
5353       include 'COMMON.SCROT'
5354       include 'COMMON.INTERACT'
5355       include 'COMMON.DERIV'
5356       include 'COMMON.CHAIN'
5357       include 'COMMON.IOUNITS'
5358       include 'COMMON.NAMES'
5359       include 'COMMON.FFIELD'
5360       include 'COMMON.CONTROL'
5361       include 'COMMON.VECTORS'
5362       double precision x_prime(3),y_prime(3),z_prime(3)
5363      &    , sumene,dsc_i,dp2_i,x(65),
5364      &     xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5365      &    de_dxx,de_dyy,de_dzz,de_dt
5366       double precision s1_t,s1_6_t,s2_t,s2_6_t
5367       double precision
5368      & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5369      & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5370      & dt_dCi(3),dt_dCi1(3)
5371       common /sccalc/ time11,time12,time112,theti,it,nlobit
5372       delta=0.02d0*pi
5373       escloc=0.0D0
5374 c      write(iout,*) "ESC: loc_start",loc_start," loc_end",loc_end
5375       do i=loc_start,loc_end
5376         costtab(i+1) =dcos(theta(i+1))
5377         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5378         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5379         sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5380         cosfac2=0.5d0/(1.0d0+costtab(i+1))
5381         cosfac=dsqrt(cosfac2)
5382         sinfac2=0.5d0/(1.0d0-costtab(i+1))
5383         sinfac=dsqrt(sinfac2)
5384         it=itype(i)
5385         if (it.eq.10) goto 1
5386 c
5387 C  Compute the axes of tghe local cartesian coordinates system; store in
5388 c   x_prime, y_prime and z_prime
5389 c
5390         do j=1,3
5391           x_prime(j) = 0.00
5392           y_prime(j) = 0.00
5393           z_prime(j) = 0.00
5394         enddo
5395 C        write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5396 C     &   dc_norm(3,i+nres)
5397         do j = 1,3
5398           x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5399           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5400         enddo
5401         do j = 1,3
5402           z_prime(j) = -uz(j,i-1)
5403         enddo
5404 c       write (2,*) "i",i
5405 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
5406 c       write (2,*) "y_prime",(y_prime(j),j=1,3)
5407 c       write (2,*) "z_prime",(z_prime(j),j=1,3)
5408 c       write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5409 c      & " xy",scalar(x_prime(1),y_prime(1)),
5410 c      & " xz",scalar(x_prime(1),z_prime(1)),
5411 c      & " yy",scalar(y_prime(1),y_prime(1)),
5412 c      & " yz",scalar(y_prime(1),z_prime(1)),
5413 c      & " zz",scalar(z_prime(1),z_prime(1))
5414 c
5415 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5416 C to local coordinate system. Store in xx, yy, zz.
5417 c
5418         xx=0.0d0
5419         yy=0.0d0
5420         zz=0.0d0
5421         do j = 1,3
5422           xx = xx + x_prime(j)*dc_norm(j,i+nres)
5423           yy = yy + y_prime(j)*dc_norm(j,i+nres)
5424           zz = zz + z_prime(j)*dc_norm(j,i+nres)
5425         enddo
5426
5427         xxtab(i)=xx
5428         yytab(i)=yy
5429         zztab(i)=zz
5430 C
5431 C Compute the energy of the ith side cbain
5432 C
5433 c        write (2,*) "xx",xx," yy",yy," zz",zz
5434         it=itype(i)
5435         do j = 1,65
5436           x(j) = sc_parmin(j,it)
5437         enddo
5438 #ifdef CHECK_COORD
5439 Cc diagnostics - remove later
5440         xx1 = dcos(alph(2))
5441         yy1 = dsin(alph(2))*dcos(omeg(2))
5442         zz1 = -dsin(alph(2))*dsin(omeg(2))
5443         write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5444      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5445      &    xx1,yy1,zz1
5446 C,"  --- ", xx_w,yy_w,zz_w
5447 c end diagnostics
5448 #endif
5449         sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5450      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5451      &   + x(10)*yy*zz
5452         sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5453      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5454      & + x(20)*yy*zz
5455         sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5456      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5457      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5458      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5459      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5460      &  +x(40)*xx*yy*zz
5461         sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5462      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5463      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5464      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5465      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5466      &  +x(60)*xx*yy*zz
5467         dsc_i   = 0.743d0+x(61)
5468         dp2_i   = 1.9d0+x(62)
5469         dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5470      &          *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5471         dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5472      &          *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5473         s1=(1+x(63))/(0.1d0 + dscp1)
5474         s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5475         s2=(1+x(65))/(0.1d0 + dscp2)
5476         s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5477         sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5478      & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5479 c        write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5480 c     &   sumene4,
5481 c     &   dscp1,dscp2,sumene
5482 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5483         escloc = escloc + sumene
5484 c        write (2,*) "i",i," escloc",sumene,escloc
5485 #ifdef DEBUG
5486 C
5487 C This section to check the numerical derivatives of the energy of ith side
5488 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5489 C #define DEBUG in the code to turn it on.
5490 C
5491         write (2,*) "sumene               =",sumene
5492         aincr=1.0d-7
5493         xxsave=xx
5494         xx=xx+aincr
5495         write (2,*) xx,yy,zz
5496         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5497         de_dxx_num=(sumenep-sumene)/aincr
5498         xx=xxsave
5499         write (2,*) "xx+ sumene from enesc=",sumenep
5500         yysave=yy
5501         yy=yy+aincr
5502         write (2,*) xx,yy,zz
5503         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5504         de_dyy_num=(sumenep-sumene)/aincr
5505         yy=yysave
5506         write (2,*) "yy+ sumene from enesc=",sumenep
5507         zzsave=zz
5508         zz=zz+aincr
5509         write (2,*) xx,yy,zz
5510         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5511         de_dzz_num=(sumenep-sumene)/aincr
5512         zz=zzsave
5513         write (2,*) "zz+ sumene from enesc=",sumenep
5514         costsave=cost2tab(i+1)
5515         sintsave=sint2tab(i+1)
5516         cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5517         sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5518         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5519         de_dt_num=(sumenep-sumene)/aincr
5520         write (2,*) " t+ sumene from enesc=",sumenep
5521         cost2tab(i+1)=costsave
5522         sint2tab(i+1)=sintsave
5523 C End of diagnostics section.
5524 #endif
5525 C
5526 C Compute the gradient of esc
5527 C
5528         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5529         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5530         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5531         pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5532         pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5533         pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5534         pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5535         pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5536         pom1=(sumene3*sint2tab(i+1)+sumene1)
5537      &     *(pom_s1/dscp1+pom_s16*dscp1**4)
5538         pom2=(sumene4*cost2tab(i+1)+sumene2)
5539      &     *(pom_s2/dscp2+pom_s26*dscp2**4)
5540         sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5541         sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5542      &  +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5543      &  +x(40)*yy*zz
5544         sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5545         sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5546      &  +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5547      &  +x(60)*yy*zz
5548         de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5549      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5550      &        +(pom1+pom2)*pom_dx
5551 #ifdef DEBUG
5552         write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5553 #endif
5554 C
5555         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5556         sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5557      &  +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5558      &  +x(40)*xx*zz
5559         sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5560         sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5561      &  +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5562      &  +x(59)*zz**2 +x(60)*xx*zz
5563         de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5564      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5565      &        +(pom1-pom2)*pom_dy
5566 #ifdef DEBUG
5567         write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5568 #endif
5569 C
5570         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5571      &  +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5572      &  +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5573      &  +(x(4) + 2*x(7)*zz+  x(8)*xx + x(10)*yy)*(s1+s1_6)
5574      &  +(x(44)+2*x(47)*zz +x(48)*xx   +x(50)*yy  +3*x(53)*zz**2
5575      &  +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5576      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5577      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
5578 #ifdef DEBUG
5579         write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5580 #endif
5581 C
5582         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5583      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5584      &  +pom1*pom_dt1+pom2*pom_dt2
5585 #ifdef DEBUG
5586         write(2,*), "de_dt = ", de_dt,de_dt_num
5587 #endif
5588 c
5589 C
5590        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5591        cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5592        cosfac2xx=cosfac2*xx
5593        sinfac2yy=sinfac2*yy
5594        do k = 1,3
5595          dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5596      &      vbld_inv(i+1)
5597          dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5598      &      vbld_inv(i)
5599          pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5600          pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5601 c         write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5602 c     &    " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5603 c         write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5604 c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5605          dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5606          dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5607          dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5608          dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5609          dZZ_Ci1(k)=0.0d0
5610          dZZ_Ci(k)=0.0d0
5611          do j=1,3
5612            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5613            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5614          enddo
5615
5616          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5617          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5618          dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5619 c
5620          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5621          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5622        enddo
5623
5624        do k=1,3
5625          dXX_Ctab(k,i)=dXX_Ci(k)
5626          dXX_C1tab(k,i)=dXX_Ci1(k)
5627          dYY_Ctab(k,i)=dYY_Ci(k)
5628          dYY_C1tab(k,i)=dYY_Ci1(k)
5629          dZZ_Ctab(k,i)=dZZ_Ci(k)
5630          dZZ_C1tab(k,i)=dZZ_Ci1(k)
5631          dXX_XYZtab(k,i)=dXX_XYZ(k)
5632          dYY_XYZtab(k,i)=dYY_XYZ(k)
5633          dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5634        enddo
5635
5636        do k = 1,3
5637 c         write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5638 c     &    dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5639 c         write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5640 c     &    dyy_ci(k)," dzz_ci",dzz_ci(k)
5641 c         write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5642 c     &    dt_dci(k)
5643 c         write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5644 c     &    dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5645          gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5646      &    +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5647          gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5648      &    +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5649          gsclocx(k,i)=                 de_dxx*dxx_XYZ(k)
5650      &    +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5651        enddo
5652 c       write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5653 c     &  (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5654
5655 C to check gradient call subroutine check_grad
5656
5657     1 continue
5658       enddo
5659       return
5660       end
5661 c------------------------------------------------------------------------------
5662       double precision function enesc(x,xx,yy,zz,cost2,sint2)
5663       implicit none
5664       double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5665      & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5666       sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5667      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5668      &   + x(10)*yy*zz
5669       sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5670      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5671      & + x(20)*yy*zz
5672       sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5673      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5674      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5675      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5676      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5677      &  +x(40)*xx*yy*zz
5678       sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5679      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5680      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5681      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5682      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5683      &  +x(60)*xx*yy*zz
5684       dsc_i   = 0.743d0+x(61)
5685       dp2_i   = 1.9d0+x(62)
5686       dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5687      &          *(xx*cost2+yy*sint2))
5688       dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5689      &          *(xx*cost2-yy*sint2))
5690       s1=(1+x(63))/(0.1d0 + dscp1)
5691       s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5692       s2=(1+x(65))/(0.1d0 + dscp2)
5693       s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5694       sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5695      & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5696       enesc=sumene
5697       return
5698       end
5699 #endif
5700 c------------------------------------------------------------------------------
5701       subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5702 C
5703 C This procedure calculates two-body contact function g(rij) and its derivative:
5704 C
5705 C           eps0ij                                     !       x < -1
5706 C g(rij) =  esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5)  ! -1 =< x =< 1
5707 C            0                                         !       x > 1
5708 C
5709 C where x=(rij-r0ij)/delta
5710 C
5711 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5712 C
5713       implicit none
5714       double precision rij,r0ij,eps0ij,fcont,fprimcont
5715       double precision x,x2,x4,delta
5716 c     delta=0.02D0*r0ij
5717 c      delta=0.2D0*r0ij
5718       x=(rij-r0ij)/delta
5719       if (x.lt.-1.0D0) then
5720         fcont=eps0ij
5721         fprimcont=0.0D0
5722       else if (x.le.1.0D0) then
5723         x2=x*x
5724         x4=x2*x2
5725         fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5726         fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5727       else
5728         fcont=0.0D0
5729         fprimcont=0.0D0
5730       endif
5731       return
5732       end
5733 c------------------------------------------------------------------------------
5734       subroutine splinthet(theti,delta,ss,ssder)
5735       implicit real*8 (a-h,o-z)
5736       include 'DIMENSIONS'
5737       include 'COMMON.VAR'
5738       include 'COMMON.GEO'
5739       thetup=pi-delta
5740       thetlow=delta
5741       if (theti.gt.pipol) then
5742         call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5743       else
5744         call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5745         ssder=-ssder
5746       endif
5747       return
5748       end
5749 c------------------------------------------------------------------------------
5750       subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5751       implicit none
5752       double precision x,x0,delta,f0,f1,fprim0,f,fprim
5753       double precision ksi,ksi2,ksi3,a1,a2,a3
5754       a1=fprim0*delta/(f1-f0)
5755       a2=3.0d0-2.0d0*a1
5756       a3=a1-2.0d0
5757       ksi=(x-x0)/delta
5758       ksi2=ksi*ksi
5759       ksi3=ksi2*ksi
5760       f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5761       fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5762       return
5763       end
5764 c------------------------------------------------------------------------------
5765       subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5766       implicit none
5767       double precision x,x0,delta,f0x,f1x,fprim0x,fx
5768       double precision ksi,ksi2,ksi3,a1,a2,a3
5769       ksi=(x-x0)/delta
5770       ksi2=ksi*ksi
5771       ksi3=ksi2*ksi
5772       a1=fprim0x*delta
5773       a2=3*(f1x-f0x)-2*fprim0x*delta
5774       a3=fprim0x*delta-2*(f1x-f0x)
5775       fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5776       return
5777       end
5778 C-----------------------------------------------------------------------------
5779 #ifdef CRYST_TOR
5780 C-----------------------------------------------------------------------------
5781       subroutine etor(etors,edihcnstr)
5782       implicit real*8 (a-h,o-z)
5783       include 'DIMENSIONS'
5784       include 'COMMON.VAR'
5785       include 'COMMON.GEO'
5786       include 'COMMON.LOCAL'
5787       include 'COMMON.TORSION'
5788       include 'COMMON.INTERACT'
5789       include 'COMMON.DERIV'
5790       include 'COMMON.CHAIN'
5791       include 'COMMON.NAMES'
5792       include 'COMMON.IOUNITS'
5793       include 'COMMON.FFIELD'
5794       include 'COMMON.TORCNSTR'
5795       include 'COMMON.CONTROL'
5796       logical lprn
5797 C Set lprn=.true. for debugging
5798       lprn=.false.
5799 c      lprn=.true.
5800       etors=0.0D0
5801       do i=iphi_start,iphi_end
5802       etors_ii=0.0D0
5803         itori=itortyp(itype(i-2))
5804         itori1=itortyp(itype(i-1))
5805         phii=phi(i)
5806         gloci=0.0D0
5807 C Proline-Proline pair is a special case...
5808         if (itori.eq.3 .and. itori1.eq.3) then
5809           if (phii.gt.-dwapi3) then
5810             cosphi=dcos(3*phii)
5811             fac=1.0D0/(1.0D0-cosphi)
5812             etorsi=v1(1,3,3)*fac
5813             etorsi=etorsi+etorsi
5814             etors=etors+etorsi-v1(1,3,3)
5815             if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5816             gloci=gloci-3*fac*etorsi*dsin(3*phii)
5817           endif
5818           do j=1,3
5819             v1ij=v1(j+1,itori,itori1)
5820             v2ij=v2(j+1,itori,itori1)
5821             cosphi=dcos(j*phii)
5822             sinphi=dsin(j*phii)
5823             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5824             if (energy_dec) etors_ii=etors_ii+
5825      &                              v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5826             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5827           enddo
5828         else
5829           do j=1,nterm_old
5830             v1ij=v1(j,itori,itori1)
5831             v2ij=v2(j,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      &                  v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5837             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5838           enddo
5839         endif
5840         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5841      &        'etor',i,etors_ii
5842         if (lprn)
5843      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5844      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5845      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5846         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5847         write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5848       enddo
5849 ! 6/20/98 - dihedral angle constraints
5850       edihcnstr=0.0d0
5851       do i=1,ndih_constr
5852         itori=idih_constr(i)
5853         phii=phi(itori)
5854         difi=phii-phi0(i)
5855         if (difi.gt.drange(i)) then
5856           difi=difi-drange(i)
5857           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5858           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5859         else if (difi.lt.-drange(i)) then
5860           difi=difi+drange(i)
5861           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5862           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5863         endif
5864 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5865 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5866       enddo
5867 !      write (iout,*) 'edihcnstr',edihcnstr
5868       return
5869       end
5870 c------------------------------------------------------------------------------
5871 c LICZENIE WIEZOW Z ROWNANIA ENERGII MODELLERA
5872       subroutine e_modeller(ehomology_constr)
5873       ehomology_constr=0.0d0
5874       write (iout,*) "!!!!!UWAGA, JESTEM W DZIWNEJ PETLI, TEST!!!!!"
5875       return
5876       end
5877 C !!!!!!!! NIE CZYTANE !!!!!!!!!!!
5878
5879 c------------------------------------------------------------------------------
5880       subroutine etor_d(etors_d)
5881       etors_d=0.0d0
5882       return
5883       end
5884 c----------------------------------------------------------------------------
5885 #else
5886       subroutine etor(etors,edihcnstr)
5887       implicit real*8 (a-h,o-z)
5888       include 'DIMENSIONS'
5889       include 'COMMON.VAR'
5890       include 'COMMON.GEO'
5891       include 'COMMON.LOCAL'
5892       include 'COMMON.TORSION'
5893       include 'COMMON.INTERACT'
5894       include 'COMMON.DERIV'
5895       include 'COMMON.CHAIN'
5896       include 'COMMON.NAMES'
5897       include 'COMMON.IOUNITS'
5898       include 'COMMON.FFIELD'
5899       include 'COMMON.TORCNSTR'
5900       include 'COMMON.CONTROL'
5901       logical lprn
5902 C Set lprn=.true. for debugging
5903       lprn=.false.
5904 c     lprn=.true.
5905       etors=0.0D0
5906       do i=iphi_start,iphi_end
5907       etors_ii=0.0D0
5908         itori=itortyp(itype(i-2))
5909         itori1=itortyp(itype(i-1))
5910         phii=phi(i)
5911         gloci=0.0D0
5912 C Regular cosine and sine terms
5913         do j=1,nterm(itori,itori1)
5914           v1ij=v1(j,itori,itori1)
5915           v2ij=v2(j,itori,itori1)
5916           cosphi=dcos(j*phii)
5917           sinphi=dsin(j*phii)
5918           etors=etors+v1ij*cosphi+v2ij*sinphi
5919           if (energy_dec) etors_ii=etors_ii+
5920      &                v1ij*cosphi+v2ij*sinphi
5921           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5922         enddo
5923 C Lorentz terms
5924 C                         v1
5925 C  E = SUM ----------------------------------- - v1
5926 C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5927 C
5928         cosphi=dcos(0.5d0*phii)
5929         sinphi=dsin(0.5d0*phii)
5930         do j=1,nlor(itori,itori1)
5931           vl1ij=vlor1(j,itori,itori1)
5932           vl2ij=vlor2(j,itori,itori1)
5933           vl3ij=vlor3(j,itori,itori1)
5934           pom=vl2ij*cosphi+vl3ij*sinphi
5935           pom1=1.0d0/(pom*pom+1.0d0)
5936           etors=etors+vl1ij*pom1
5937           if (energy_dec) etors_ii=etors_ii+
5938      &                vl1ij*pom1
5939           pom=-pom*pom1*pom1
5940           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5941         enddo
5942 C Subtract the constant term
5943         etors=etors-v0(itori,itori1)
5944           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5945      &         'etor',i,etors_ii-v0(itori,itori1)
5946         if (lprn)
5947      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5948      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5949      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5950         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5951 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5952       enddo
5953 ! 6/20/98 - dihedral angle constraints
5954       edihcnstr=0.0d0
5955 c      do i=1,ndih_constr
5956       do i=idihconstr_start,idihconstr_end
5957         itori=idih_constr(i)
5958         phii=phi(itori)
5959         difi=pinorm(phii-phi0(i))
5960         if (difi.gt.drange(i)) then
5961           difi=difi-drange(i)
5962           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5963           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5964         else if (difi.lt.-drange(i)) then
5965           difi=difi+drange(i)
5966           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5967           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5968         else
5969           difi=0.0
5970         endif
5971 c        write (iout,*) "gloci", gloc(i-3,icg)
5972 cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5973 cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
5974 cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5975       enddo
5976 cd       write (iout,*) 'edihcnstr',edihcnstr
5977       return
5978       end
5979 c----------------------------------------------------------------------------
5980 c MODELLER restraint function
5981       subroutine e_modeller(ehomology_constr)
5982       implicit real*8 (a-h,o-z)
5983       include 'DIMENSIONS'
5984
5985       integer nnn, i, j, k, ki, irec, l
5986       integer katy, odleglosci, test7
5987       real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
5988       real*8 Eval,Erot
5989       real*8 distance(max_template),distancek(max_template),
5990      &    min_odl,godl(max_template),dih_diff(max_template)
5991
5992 c
5993 c     FP - 30/10/2014 Temporary specifications for homology restraints
5994 c
5995       double precision utheta_i,gutheta_i,sum_gtheta,sum_sgtheta,
5996      &                 sgtheta
5997       double precision, dimension (maxres) :: guscdiff,usc_diff
5998       double precision, dimension (max_template) ::
5999      &           gtheta,dscdiff,uscdiffk,guscdiff2,guscdiff3,
6000      &           theta_diff
6001 c
6002
6003       include 'COMMON.SBRIDGE'
6004       include 'COMMON.CHAIN'
6005       include 'COMMON.GEO'
6006       include 'COMMON.DERIV'
6007       include 'COMMON.LOCAL'
6008       include 'COMMON.INTERACT'
6009       include 'COMMON.VAR'
6010       include 'COMMON.IOUNITS'
6011       include 'COMMON.MD'
6012       include 'COMMON.CONTROL'
6013 c
6014 c     From subroutine Econstr_back
6015 c
6016       include 'COMMON.NAMES'
6017       include 'COMMON.TIME1'
6018 c
6019
6020
6021       do i=1,19
6022         distancek(i)=9999999.9
6023       enddo
6024
6025
6026       odleg=0.0d0
6027
6028 c Pseudo-energy and gradient from homology restraints (MODELLER-like
6029 c function)
6030 C AL 5/2/14 - Introduce list of restraints
6031 c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
6032 #ifdef DEBUG
6033       write(iout,*) "------- dist restrs start -------"
6034 #endif
6035       do ii = link_start_homo,link_end_homo
6036          i = ires_homo(ii)
6037          j = jres_homo(ii)
6038          dij=dist(i,j)
6039 c        write (iout,*) "dij(",i,j,") =",dij
6040          do k=1,constr_homology
6041            if(.not.l_homo(k,ii)) cycle
6042            distance(k)=odl(k,ii)-dij
6043 c          write (iout,*) "distance(",k,") =",distance(k)
6044 c
6045 c          For Gaussian-type Urestr
6046 c
6047            distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument
6048 c          write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii)
6049 c          write (iout,*) "distancek(",k,") =",distancek(k)
6050 c          distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
6051 c
6052 c          For Lorentzian-type Urestr
6053 c
6054            if (waga_dist.lt.0.0d0) then
6055               sigma_odlir(k,ii)=dsqrt(1/sigma_odl(k,ii))
6056               distancek(k)=distance(k)**2/(sigma_odlir(k,ii)*
6057      &                     (distance(k)**2+sigma_odlir(k,ii)**2))
6058            endif
6059          enddo
6060
6061          min_odl=minval(distancek)
6062 c        write (iout,* )"min_odl",min_odl
6063 #ifdef DEBUG
6064          write (iout,*) "ij dij",i,j,dij
6065          write (iout,*) "distance",(distance(k),k=1,constr_homology)
6066          write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
6067          write (iout,* )"min_odl",min_odl
6068 #endif
6069          odleg2=0.0d0
6070          do k=1,constr_homology
6071 c Nie wiem po co to liczycie jeszcze raz!
6072 c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
6073 c     &              (2*(sigma_odl(i,j,k))**2))
6074            if (waga_dist.ge.0.0d0) then
6075 c
6076 c          For Gaussian-type Urestr
6077 c
6078             godl(k)=dexp(-distancek(k)+min_odl)
6079             odleg2=odleg2+godl(k)
6080 c
6081 c          For Lorentzian-type Urestr
6082 c
6083            else
6084             odleg2=odleg2+distancek(k)
6085            endif
6086
6087 ccc       write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3,
6088 ccc     & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=",
6089 ccc     & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1),
6090 ccc     & "sigma_odl(i,j,k)=", sigma_odl(i,j,k)
6091
6092          enddo
6093 c        write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6094 c        write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6095 #ifdef DEBUG
6096          write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6097          write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6098 #endif
6099            if (waga_dist.ge.0.0d0) then
6100 c
6101 c          For Gaussian-type Urestr
6102 c
6103               odleg=odleg-dLOG(odleg2/constr_homology)+min_odl
6104 c
6105 c          For Lorentzian-type Urestr
6106 c
6107            else
6108               odleg=odleg+odleg2/constr_homology
6109            endif
6110 c
6111 c        write (iout,*) "odleg",odleg ! sum of -ln-s
6112 c Gradient
6113 c
6114 c          For Gaussian-type Urestr
6115 c
6116          if (waga_dist.ge.0.0d0) sum_godl=odleg2
6117          sum_sgodl=0.0d0
6118          do k=1,constr_homology
6119 c            godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6120 c     &           *waga_dist)+min_odl
6121 c          sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
6122 c
6123          if (waga_dist.ge.0.0d0) then
6124 c          For Gaussian-type Urestr
6125 c
6126            sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd
6127 c
6128 c          For Lorentzian-type Urestr
6129 c
6130          else
6131            sgodl=-2*sigma_odlir(k,ii)*(distance(k)/(distance(k)**2+
6132      &           sigma_odlir(k,ii)**2)**2)
6133          endif
6134            sum_sgodl=sum_sgodl+sgodl
6135
6136 c            sgodl2=sgodl2+sgodl
6137 c      write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1"
6138 c      write(iout,*) "constr_homology=",constr_homology
6139 c      write(iout,*) i, j, k, "TEST K"
6140          enddo
6141          if (waga_dist.ge.0.0d0) then
6142 c
6143 c          For Gaussian-type Urestr
6144 c
6145             grad_odl3=waga_homology(iset)*waga_dist
6146      &                *sum_sgodl/(sum_godl*dij)
6147 c
6148 c          For Lorentzian-type Urestr
6149 c
6150          else
6151 c Original grad expr modified by analogy w Gaussian-type Urestr grad
6152 c           grad_odl3=-waga_homology(iset)*waga_dist*sum_sgodl
6153             grad_odl3=-waga_homology(iset)*waga_dist*
6154      &                sum_sgodl/(constr_homology*dij)
6155          endif
6156 c
6157 c        grad_odl3=sum_sgodl/(sum_godl*dij)
6158
6159
6160 c      write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2"
6161 c      write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2),
6162 c     &              (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6163
6164 ccc      write(iout,*) godl, sgodl, grad_odl3
6165
6166 c          grad_odl=grad_odl+grad_odl3
6167
6168          do jik=1,3
6169             ggodl=grad_odl3*(c(jik,i)-c(jik,j))
6170 ccc      write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1))
6171 ccc      write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl,
6172 ccc     &              ghpbc(jik,i+1), ghpbc(jik,j+1)
6173             ghpbc(jik,i)=ghpbc(jik,i)+ggodl
6174             ghpbc(jik,j)=ghpbc(jik,j)-ggodl
6175 ccc      write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl,
6176 ccc     &              ghpbc(jik,i+1), ghpbc(jik,j+1)
6177 c         if (i.eq.25.and.j.eq.27) then
6178 c         write(iout,*) "jik",jik,"i",i,"j",j
6179 c         write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl
6180 c         write(iout,*) "grad_odl3",grad_odl3
6181 c         write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j)
6182 c         write(iout,*) "ggodl",ggodl
6183 c         write(iout,*) "ghpbc(",jik,i,")",
6184 c     &                 ghpbc(jik,i),"ghpbc(",jik,j,")",
6185 c     &                 ghpbc(jik,j)
6186 c         endif
6187          enddo
6188 ccc       write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=",
6189 ccc     & dLOG(odleg2),"-odleg=", -odleg
6190
6191       enddo ! ii-loop for dist
6192 #ifdef DEBUG
6193       write(iout,*) "------- dist restrs end -------"
6194 c     if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or.
6195 c    &     waga_d.eq.1.0d0) call sum_gradient
6196 #endif
6197 c Pseudo-energy and gradient from dihedral-angle restraints from
6198 c homology templates
6199 c      write (iout,*) "End of distance loop"
6200 c      call flush(iout)
6201       kat=0.0d0
6202 c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
6203 #ifdef DEBUG
6204       write(iout,*) "------- dih restrs start -------"
6205       do i=idihconstr_start_homo,idihconstr_end_homo
6206         write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg)
6207       enddo
6208 #endif
6209       do i=idihconstr_start_homo,idihconstr_end_homo
6210         kat2=0.0d0
6211 c        betai=beta(i,i+1,i+2,i+3)
6212         betai = phi(i+3)
6213 c       write (iout,*) "betai =",betai
6214         do k=1,constr_homology
6215           dih_diff(k)=pinorm(dih(k,i)-betai)
6216 c         write (iout,*) "dih_diff(",k,") =",dih_diff(k)
6217 c          if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
6218 c     &                                   -(6.28318-dih_diff(i,k))
6219 c          if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
6220 c     &                                   6.28318+dih_diff(i,k)
6221
6222           kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
6223 c         kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
6224           gdih(k)=dexp(kat3)
6225           kat2=kat2+gdih(k)
6226 c          write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
6227 c          write(*,*)""
6228         enddo
6229 c       write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
6230 c       write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
6231 #ifdef DEBUG
6232         write (iout,*) "i",i," betai",betai," kat2",kat2
6233         write (iout,*) "gdih",(gdih(k),k=1,constr_homology)
6234 #endif
6235         if (kat2.le.1.0d-14) cycle
6236         kat=kat-dLOG(kat2/constr_homology)
6237 c       write (iout,*) "kat",kat ! sum of -ln-s
6238
6239 ccc       write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=",
6240 ccc     & dLOG(kat2), "-kat=", -kat
6241
6242 c ----------------------------------------------------------------------
6243 c Gradient
6244 c ----------------------------------------------------------------------
6245
6246         sum_gdih=kat2
6247         sum_sgdih=0.0d0
6248         do k=1,constr_homology
6249           sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)  ! waga_angle rmvd
6250 c         sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
6251           sum_sgdih=sum_sgdih+sgdih
6252         enddo
6253 c       grad_dih3=sum_sgdih/sum_gdih
6254         grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
6255
6256 c      write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
6257 ccc      write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
6258 ccc     & gloc(nphi+i-3,icg)
6259         gloc(i,icg)=gloc(i,icg)+grad_dih3
6260 c        if (i.eq.25) then
6261 c        write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
6262 c        endif
6263 ccc      write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3,
6264 ccc     & gloc(nphi+i-3,icg)
6265
6266       enddo ! i-loop for dih
6267 #ifdef DEBUG
6268       write(iout,*) "------- dih restrs end -------"
6269 #endif
6270
6271 c Pseudo-energy and gradient for theta angle restraints from
6272 c homology templates
6273 c FP 01/15 - inserted from econstr_local_test.F, loop structure
6274 c adapted
6275
6276 c
6277 c     For constr_homology reference structures (FP)
6278 c
6279 c     Uconst_back_tot=0.0d0
6280       Eval=0.0d0
6281       Erot=0.0d0
6282 c     Econstr_back legacy
6283       do i=1,nres
6284 c     do i=ithet_start,ithet_end
6285        dutheta(i)=0.0d0
6286 c     enddo
6287 c     do i=loc_start,loc_end
6288         do j=1,3
6289           duscdiff(j,i)=0.0d0
6290           duscdiffx(j,i)=0.0d0
6291         enddo
6292       enddo
6293 c
6294 c     do iref=1,nref
6295 c     write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
6296 c     write (iout,*) "waga_theta",waga_theta
6297       if (waga_theta.gt.0.0d0) then
6298 #ifdef DEBUG
6299       write (iout,*) "usampl",usampl
6300       write(iout,*) "------- theta restrs start -------"
6301 c     do i=ithet_start,ithet_end
6302 c       write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg)
6303 c     enddo
6304 #endif
6305 c     write (iout,*) "maxres",maxres,"nres",nres
6306
6307       do i=ithet_start,ithet_end
6308 c
6309 c     do i=1,nfrag_back
6310 c       ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
6311 c
6312 c Deviation of theta angles wrt constr_homology ref structures
6313 c
6314         utheta_i=0.0d0 ! argument of Gaussian for single k
6315         gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6316 c       do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
6317 c       over residues in a fragment
6318 c       write (iout,*) "theta(",i,")=",theta(i)
6319         do k=1,constr_homology
6320 c
6321 c         dtheta_i=theta(j)-thetaref(j,iref)
6322 c         dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
6323           theta_diff(k)=thetatpl(k,i)-theta(i)
6324 c
6325           utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
6326 c         utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
6327           gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
6328           gutheta_i=gutheta_i+dexp(utheta_i)   ! Sum of Gaussians (pk)
6329 c         Gradient for single Gaussian restraint in subr Econstr_back
6330 c         dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
6331 c
6332         enddo
6333 c       write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps
6334 c       write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps
6335
6336 c
6337 c         Gradient for multiple Gaussian restraint
6338         sum_gtheta=gutheta_i
6339         sum_sgtheta=0.0d0
6340         do k=1,constr_homology
6341 c        New generalized expr for multiple Gaussian from Econstr_back
6342          sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd
6343 c
6344 c        sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
6345           sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
6346         enddo
6347 c       Final value of gradient using same var as in Econstr_back
6348         gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
6349      &      +sum_sgtheta/sum_gtheta*waga_theta
6350      &               *waga_homology(iset)
6351 c        dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
6352 c     &               *waga_homology(iset)
6353 c       dutheta(i)=sum_sgtheta/sum_gtheta
6354 c
6355 c       Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
6356         Eval=Eval-dLOG(gutheta_i/constr_homology)
6357 c       write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps
6358 c       write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s
6359 c       Uconst_back=Uconst_back+utheta(i)
6360       enddo ! (i-loop for theta)
6361 #ifdef DEBUG
6362       write(iout,*) "------- theta restrs end -------"
6363 #endif
6364       endif
6365 c
6366 c Deviation of local SC geometry
6367 c
6368 c Separation of two i-loops (instructed by AL - 11/3/2014)
6369 c
6370 c     write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
6371 c     write (iout,*) "waga_d",waga_d
6372
6373 #ifdef DEBUG
6374       write(iout,*) "------- SC restrs start -------"
6375       write (iout,*) "Initial duscdiff,duscdiffx"
6376       do i=loc_start,loc_end
6377         write (iout,*) i,(duscdiff(jik,i),jik=1,3),
6378      &                 (duscdiffx(jik,i),jik=1,3)
6379       enddo
6380 #endif
6381       do i=loc_start,loc_end
6382         usc_diff_i=0.0d0 ! argument of Gaussian for single k
6383         guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6384 c       do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
6385 c       write(iout,*) "xxtab, yytab, zztab"
6386 c       write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
6387         do k=1,constr_homology
6388 c
6389           dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6390 c                                    Original sign inverted for calc of gradients (s. Econstr_back)
6391           dyy=-yytpl(k,i)+yytab(i) ! ibid y
6392           dzz=-zztpl(k,i)+zztab(i) ! ibid z
6393 c         write(iout,*) "dxx, dyy, dzz"
6394 c         write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6395 c
6396           usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i)  ! waga_d rmvd from Gaussian argument
6397 c         usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
6398 c         uscdiffk(k)=usc_diff(i)
6399           guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
6400           guscdiff(i)=guscdiff(i)+dexp(usc_diff_i)   !Sum of Gaussians (pk)
6401 c          write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
6402 c     &      xxref(j),yyref(j),zzref(j)
6403         enddo
6404 c
6405 c       Gradient
6406 c
6407 c       Generalized expression for multiple Gaussian acc to that for a single
6408 c       Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014)
6409 c
6410 c       Original implementation
6411 c       sum_guscdiff=guscdiff(i)
6412 c
6413 c       sum_sguscdiff=0.0d0
6414 c       do k=1,constr_homology
6415 c          sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d?
6416 c          sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff
6417 c          sum_sguscdiff=sum_sguscdiff+sguscdiff
6418 c       enddo
6419 c
6420 c       Implementation of new expressions for gradient (Jan. 2015)
6421 c
6422 c       grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !?
6423         do k=1,constr_homology
6424 c
6425 c       New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong
6426 c       before. Now the drivatives should be correct
6427 c
6428           dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6429 c                                  Original sign inverted for calc of gradients (s. Econstr_back)
6430           dyy=-yytpl(k,i)+yytab(i) ! ibid y
6431           dzz=-zztpl(k,i)+zztab(i) ! ibid z
6432 c
6433 c         New implementation
6434 c
6435           sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong!
6436      &                 sigma_d(k,i) ! for the grad wrt r'
6437 c         sum_sguscdiff=sum_sguscdiff+sum_guscdiff
6438 c
6439 c
6440 c        New implementation
6441          sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
6442          do jik=1,3
6443             duscdiff(jik,i-1)=duscdiff(jik,i-1)+
6444      &      sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
6445      &      dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i)
6446             duscdiff(jik,i)=duscdiff(jik,i)+
6447      &      sum_guscdiff*(dXX_Ctab(jik,i)*dxx+
6448      &      dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i)
6449             duscdiffx(jik,i)=duscdiffx(jik,i)+
6450      &      sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+
6451      &      dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i)
6452 c
6453 #ifdef DEBUG
6454              write(iout,*) "jik",jik,"i",i
6455              write(iout,*) "dxx, dyy, dzz"
6456              write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6457              write(iout,*) "guscdiff2(",k,")",guscdiff2(k)
6458 c            write(iout,*) "sum_sguscdiff",sum_sguscdiff
6459 cc           write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i)
6460 c            write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i)
6461 c            write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i)
6462 c            write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i)
6463 c            write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i)
6464 c            write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i)
6465 c            write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i)
6466 c            write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i)
6467 c            write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i)
6468 c            write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1)
6469 c            write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i)
6470 c            write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i)
6471 c            endif
6472 #endif
6473          enddo
6474         enddo
6475 c
6476 c       uscdiff(i)=-dLOG(guscdiff(i)/(ii-1))      ! Weighting by (ii-1) required?
6477 c        usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ?
6478 c
6479 c        write (iout,*) i," uscdiff",uscdiff(i)
6480 c
6481 c Put together deviations from local geometry
6482
6483 c       Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
6484 c      &            wfrag_back(3,i,iset)*uscdiff(i)
6485         Erot=Erot-dLOG(guscdiff(i)/constr_homology)
6486 c       write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps
6487 c       write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s
6488 c       Uconst_back=Uconst_back+usc_diff(i)
6489 c
6490 c     Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?)
6491 c
6492 c     New implment: multiplied by sum_sguscdiff
6493 c
6494
6495       enddo ! (i-loop for dscdiff)
6496
6497 c      endif
6498
6499 #ifdef DEBUG
6500       write(iout,*) "------- SC restrs end -------"
6501         write (iout,*) "------ After SC loop in e_modeller ------"
6502         do i=loc_start,loc_end
6503          write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
6504          write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
6505         enddo
6506       if (waga_theta.eq.1.0d0) then
6507       write (iout,*) "in e_modeller after SC restr end: dutheta"
6508       do i=ithet_start,ithet_end
6509         write (iout,*) i,dutheta(i)
6510       enddo
6511       endif
6512       if (waga_d.eq.1.0d0) then
6513       write (iout,*) "e_modeller after SC loop: duscdiff/x"
6514       do i=1,nres
6515         write (iout,*) i,(duscdiff(j,i),j=1,3)
6516         write (iout,*) i,(duscdiffx(j,i),j=1,3)
6517       enddo
6518       endif
6519 #endif
6520
6521 c Total energy from homology restraints
6522 #ifdef DEBUG
6523       write (iout,*) "odleg",odleg," kat",kat
6524 #endif
6525 c
6526 c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
6527 c
6528 c     ehomology_constr=odleg+kat
6529 c
6530 c     For Lorentzian-type Urestr
6531 c
6532
6533       if (waga_dist.ge.0.0d0) then
6534 c
6535 c          For Gaussian-type Urestr
6536 c
6537         ehomology_constr=(waga_dist*odleg+waga_angle*kat+
6538      &              waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6539 c     write (iout,*) "ehomology_constr=",ehomology_constr
6540       else
6541 c
6542 c          For Lorentzian-type Urestr
6543 c
6544         ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
6545      &              waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6546 c     write (iout,*) "ehomology_constr=",ehomology_constr
6547       endif
6548 #ifdef DEBUG
6549       write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
6550      & "Eval",waga_theta,eval,
6551      &   "Erot",waga_d,Erot
6552       write (iout,*) "ehomology_constr",ehomology_constr
6553 #endif
6554       return
6555 c
6556 c FP 01/15 end
6557 c
6558   748 format(a8,f12.3,a6,f12.3,a7,f12.3)
6559   747 format(a12,i4,i4,i4,f8.3,f8.3)
6560   746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3)
6561   778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3)
6562   779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X,
6563      &       f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3)
6564       end
6565
6566 c------------------------------------------------------------------------------
6567       subroutine etor_d(etors_d)
6568 C 6/23/01 Compute double torsional energy
6569       implicit real*8 (a-h,o-z)
6570       include 'DIMENSIONS'
6571       include 'COMMON.VAR'
6572       include 'COMMON.GEO'
6573       include 'COMMON.LOCAL'
6574       include 'COMMON.TORSION'
6575       include 'COMMON.INTERACT'
6576       include 'COMMON.DERIV'
6577       include 'COMMON.CHAIN'
6578       include 'COMMON.NAMES'
6579       include 'COMMON.IOUNITS'
6580       include 'COMMON.FFIELD'
6581       include 'COMMON.TORCNSTR'
6582       logical lprn
6583 C Set lprn=.true. for debugging
6584       lprn=.false.
6585 c     lprn=.true.
6586       etors_d=0.0D0
6587       do i=iphid_start,iphid_end
6588         itori=itortyp(itype(i-2))
6589         itori1=itortyp(itype(i-1))
6590         itori2=itortyp(itype(i))
6591         phii=phi(i)
6592         phii1=phi(i+1)
6593         gloci1=0.0D0
6594         gloci2=0.0D0
6595         do j=1,ntermd_1(itori,itori1,itori2)
6596           v1cij=v1c(1,j,itori,itori1,itori2)
6597           v1sij=v1s(1,j,itori,itori1,itori2)
6598           v2cij=v1c(2,j,itori,itori1,itori2)
6599           v2sij=v1s(2,j,itori,itori1,itori2)
6600           cosphi1=dcos(j*phii)
6601           sinphi1=dsin(j*phii)
6602           cosphi2=dcos(j*phii1)
6603           sinphi2=dsin(j*phii1)
6604           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
6605      &     v2cij*cosphi2+v2sij*sinphi2
6606           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
6607           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
6608         enddo
6609         do k=2,ntermd_2(itori,itori1,itori2)
6610           do l=1,k-1
6611             v1cdij = v2c(k,l,itori,itori1,itori2)
6612             v2cdij = v2c(l,k,itori,itori1,itori2)
6613             v1sdij = v2s(k,l,itori,itori1,itori2)
6614             v2sdij = v2s(l,k,itori,itori1,itori2)
6615             cosphi1p2=dcos(l*phii+(k-l)*phii1)
6616             cosphi1m2=dcos(l*phii-(k-l)*phii1)
6617             sinphi1p2=dsin(l*phii+(k-l)*phii1)
6618             sinphi1m2=dsin(l*phii-(k-l)*phii1)
6619             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6620      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
6621             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
6622      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
6623             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
6624      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
6625           enddo
6626         enddo
6627         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
6628         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
6629 c        write (iout,*) "gloci", gloc(i-3,icg)
6630       enddo
6631       return
6632       end
6633 #endif
6634 c------------------------------------------------------------------------------
6635       subroutine eback_sc_corr(esccor)
6636 c 7/21/2007 Correlations between the backbone-local and side-chain-local
6637 c        conformational states; temporarily implemented as differences
6638 c        between UNRES torsional potentials (dependent on three types of
6639 c        residues) and the torsional potentials dependent on all 20 types
6640 c        of residues computed from AM1  energy surfaces of terminally-blocked
6641 c        amino-acid residues.
6642       implicit real*8 (a-h,o-z)
6643       include 'DIMENSIONS'
6644       include 'COMMON.VAR'
6645       include 'COMMON.GEO'
6646       include 'COMMON.LOCAL'
6647       include 'COMMON.TORSION'
6648       include 'COMMON.SCCOR'
6649       include 'COMMON.INTERACT'
6650       include 'COMMON.DERIV'
6651       include 'COMMON.CHAIN'
6652       include 'COMMON.NAMES'
6653       include 'COMMON.IOUNITS'
6654       include 'COMMON.FFIELD'
6655       include 'COMMON.CONTROL'
6656       logical lprn
6657 C Set lprn=.true. for debugging
6658       lprn=.false.
6659 c      lprn=.true.
6660 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
6661       esccor=0.0D0
6662       do i=itau_start,itau_end
6663         esccor_ii=0.0D0
6664         if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
6665         isccori=isccortyp(itype(i-2))
6666         isccori1=isccortyp(itype(i-1))
6667         phii=phi(i)
6668 cccc  Added 9 May 2012
6669 cc Tauangle is torsional engle depending on the value of first digit
6670 c(see comment below)
6671 cc Omicron is flat angle depending on the value of first digit
6672 c(see comment below)
6673
6674
6675         do intertyp=1,3 !intertyp
6676 cc Added 09 May 2012 (Adasko)
6677 cc  Intertyp means interaction type of backbone mainchain correlation:
6678 c   1 = SC...Ca...Ca...Ca
6679 c   2 = Ca...Ca...Ca...SC
6680 c   3 = SC...Ca...Ca...SCi
6681         gloci=0.0D0
6682         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
6683      &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
6684      &      (itype(i-1).eq.21)))
6685      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
6686      &     .or.(itype(i-2).eq.21)))
6687      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6688      &      (itype(i-1).eq.21)))) cycle
6689         if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
6690         if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
6691      & cycle
6692         do j=1,nterm_sccor(isccori,isccori1)
6693           v1ij=v1sccor(j,intertyp,isccori,isccori1)
6694           v2ij=v2sccor(j,intertyp,isccori,isccori1)
6695           cosphi=dcos(j*tauangle(intertyp,i))
6696           sinphi=dsin(j*tauangle(intertyp,i))
6697           esccor=esccor+v1ij*cosphi+v2ij*sinphi
6698           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6699         enddo
6700         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6701 c        write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6702 c     &gloc_sc(intertyp,i-3,icg)
6703         if (lprn)
6704      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6705      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6706      &  (v1sccor(j,intertyp,itori,itori1),j=1,6)
6707      & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6708         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6709        enddo !intertyp
6710       enddo
6711 c        do i=1,nres
6712 c        write (iout,*) "W@T@F",  gloc_sc(1,i,icg),gloc(i,icg)
6713 c        enddo
6714       return
6715       end
6716 c----------------------------------------------------------------------------
6717       subroutine multibody(ecorr)
6718 C This subroutine calculates multi-body contributions to energy following
6719 C the idea of Skolnick et al. If side chains I and J make a contact and
6720 C at the same time side chains I+1 and J+1 make a contact, an extra
6721 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6722       implicit real*8 (a-h,o-z)
6723       include 'DIMENSIONS'
6724       include 'COMMON.IOUNITS'
6725       include 'COMMON.DERIV'
6726       include 'COMMON.INTERACT'
6727       include 'COMMON.CONTACTS'
6728       double precision gx(3),gx1(3)
6729       logical lprn
6730
6731 C Set lprn=.true. for debugging
6732       lprn=.false.
6733
6734       if (lprn) then
6735         write (iout,'(a)') 'Contact function values:'
6736         do i=nnt,nct-2
6737           write (iout,'(i2,20(1x,i2,f10.5))')
6738      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6739         enddo
6740       endif
6741       ecorr=0.0D0
6742       do i=nnt,nct
6743         do j=1,3
6744           gradcorr(j,i)=0.0D0
6745           gradxorr(j,i)=0.0D0
6746         enddo
6747       enddo
6748       do i=nnt,nct-2
6749
6750         DO ISHIFT = 3,4
6751
6752         i1=i+ishift
6753         num_conti=num_cont(i)
6754         num_conti1=num_cont(i1)
6755         do jj=1,num_conti
6756           j=jcont(jj,i)
6757           do kk=1,num_conti1
6758             j1=jcont(kk,i1)
6759             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6760 cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6761 cd   &                   ' ishift=',ishift
6762 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6763 C The system gains extra energy.
6764               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6765             endif   ! j1==j+-ishift
6766           enddo     ! kk
6767         enddo       ! jj
6768
6769         ENDDO ! ISHIFT
6770
6771       enddo         ! i
6772       return
6773       end
6774 c------------------------------------------------------------------------------
6775       double precision function esccorr(i,j,k,l,jj,kk)
6776       implicit real*8 (a-h,o-z)
6777       include 'DIMENSIONS'
6778       include 'COMMON.IOUNITS'
6779       include 'COMMON.DERIV'
6780       include 'COMMON.INTERACT'
6781       include 'COMMON.CONTACTS'
6782       double precision gx(3),gx1(3)
6783       logical lprn
6784       lprn=.false.
6785       eij=facont(jj,i)
6786       ekl=facont(kk,k)
6787 cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6788 C Calculate the multi-body contribution to energy.
6789 C Calculate multi-body contributions to the gradient.
6790 cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6791 cd   & k,l,(gacont(m,kk,k),m=1,3)
6792       do m=1,3
6793         gx(m) =ekl*gacont(m,jj,i)
6794         gx1(m)=eij*gacont(m,kk,k)
6795         gradxorr(m,i)=gradxorr(m,i)-gx(m)
6796         gradxorr(m,j)=gradxorr(m,j)+gx(m)
6797         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6798         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6799       enddo
6800       do m=i,j-1
6801         do ll=1,3
6802           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6803         enddo
6804       enddo
6805       do m=k,l-1
6806         do ll=1,3
6807           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6808         enddo
6809       enddo
6810       esccorr=-eij*ekl
6811       return
6812       end
6813 c------------------------------------------------------------------------------
6814       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6815 C This subroutine calculates multi-body contributions to hydrogen-bonding
6816       implicit real*8 (a-h,o-z)
6817       include 'DIMENSIONS'
6818       include 'COMMON.IOUNITS'
6819 #ifdef MPI
6820       include "mpif.h"
6821       parameter (max_cont=maxconts)
6822       parameter (max_dim=26)
6823       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6824       double precision zapas(max_dim,maxconts,max_fg_procs),
6825      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6826       common /przechowalnia/ zapas
6827       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6828      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6829 #endif
6830       include 'COMMON.SETUP'
6831       include 'COMMON.FFIELD'
6832       include 'COMMON.DERIV'
6833       include 'COMMON.INTERACT'
6834       include 'COMMON.CONTACTS'
6835       include 'COMMON.CONTROL'
6836       include 'COMMON.LOCAL'
6837       double precision gx(3),gx1(3),time00
6838       logical lprn,ldone
6839
6840 C Set lprn=.true. for debugging
6841       lprn=.false.
6842 #ifdef MPI
6843       n_corr=0
6844       n_corr1=0
6845       if (nfgtasks.le.1) goto 30
6846       if (lprn) then
6847         write (iout,'(a)') 'Contact function values before RECEIVE:'
6848         do i=nnt,nct-2
6849           write (iout,'(2i3,50(1x,i2,f5.2))')
6850      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6851      &    j=1,num_cont_hb(i))
6852         enddo
6853       endif
6854       call flush(iout)
6855       do i=1,ntask_cont_from
6856         ncont_recv(i)=0
6857       enddo
6858       do i=1,ntask_cont_to
6859         ncont_sent(i)=0
6860       enddo
6861 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6862 c     & ntask_cont_to
6863 C Make the list of contacts to send to send to other procesors
6864 c      write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6865 c      call flush(iout)
6866       do i=iturn3_start,iturn3_end
6867 c        write (iout,*) "make contact list turn3",i," num_cont",
6868 c     &    num_cont_hb(i)
6869         call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6870       enddo
6871       do i=iturn4_start,iturn4_end
6872 c        write (iout,*) "make contact list turn4",i," num_cont",
6873 c     &   num_cont_hb(i)
6874         call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6875       enddo
6876       do ii=1,nat_sent
6877         i=iat_sent(ii)
6878 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6879 c     &    num_cont_hb(i)
6880         do j=1,num_cont_hb(i)
6881         do k=1,4
6882           jjc=jcont_hb(j,i)
6883           iproc=iint_sent_local(k,jjc,ii)
6884 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6885           if (iproc.gt.0) then
6886             ncont_sent(iproc)=ncont_sent(iproc)+1
6887             nn=ncont_sent(iproc)
6888             zapas(1,nn,iproc)=i
6889             zapas(2,nn,iproc)=jjc
6890             zapas(3,nn,iproc)=facont_hb(j,i)
6891             zapas(4,nn,iproc)=ees0p(j,i)
6892             zapas(5,nn,iproc)=ees0m(j,i)
6893             zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6894             zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6895             zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6896             zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6897             zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6898             zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6899             zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6900             zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6901             zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6902             zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6903             zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6904             zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6905             zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6906             zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6907             zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6908             zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6909             zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6910             zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6911             zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6912             zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6913             zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6914           endif
6915         enddo
6916         enddo
6917       enddo
6918       if (lprn) then
6919       write (iout,*)
6920      &  "Numbers of contacts to be sent to other processors",
6921      &  (ncont_sent(i),i=1,ntask_cont_to)
6922       write (iout,*) "Contacts sent"
6923       do ii=1,ntask_cont_to
6924         nn=ncont_sent(ii)
6925         iproc=itask_cont_to(ii)
6926         write (iout,*) nn," contacts to processor",iproc,
6927      &   " of CONT_TO_COMM group"
6928         do i=1,nn
6929           write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6930         enddo
6931       enddo
6932       call flush(iout)
6933       endif
6934       CorrelType=477
6935       CorrelID=fg_rank+1
6936       CorrelType1=478
6937       CorrelID1=nfgtasks+fg_rank+1
6938       ireq=0
6939 C Receive the numbers of needed contacts from other processors
6940       do ii=1,ntask_cont_from
6941         iproc=itask_cont_from(ii)
6942         ireq=ireq+1
6943         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6944      &    FG_COMM,req(ireq),IERR)
6945       enddo
6946 c      write (iout,*) "IRECV ended"
6947 c      call flush(iout)
6948 C Send the number of contacts needed by other processors
6949       do ii=1,ntask_cont_to
6950         iproc=itask_cont_to(ii)
6951         ireq=ireq+1
6952         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6953      &    FG_COMM,req(ireq),IERR)
6954       enddo
6955 c      write (iout,*) "ISEND ended"
6956 c      write (iout,*) "number of requests (nn)",ireq
6957       call flush(iout)
6958       if (ireq.gt.0)
6959      &  call MPI_Waitall(ireq,req,status_array,ierr)
6960 c      write (iout,*)
6961 c     &  "Numbers of contacts to be received from other processors",
6962 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6963 c      call flush(iout)
6964 C Receive contacts
6965       ireq=0
6966       do ii=1,ntask_cont_from
6967         iproc=itask_cont_from(ii)
6968         nn=ncont_recv(ii)
6969 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6970 c     &   " of CONT_TO_COMM group"
6971         call flush(iout)
6972         if (nn.gt.0) then
6973           ireq=ireq+1
6974           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6975      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6976 c          write (iout,*) "ireq,req",ireq,req(ireq)
6977         endif
6978       enddo
6979 C Send the contacts to processors that need them
6980       do ii=1,ntask_cont_to
6981         iproc=itask_cont_to(ii)
6982         nn=ncont_sent(ii)
6983 c        write (iout,*) nn," contacts to processor",iproc,
6984 c     &   " of CONT_TO_COMM group"
6985         if (nn.gt.0) then
6986           ireq=ireq+1
6987           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6988      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6989 c          write (iout,*) "ireq,req",ireq,req(ireq)
6990 c          do i=1,nn
6991 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6992 c          enddo
6993         endif
6994       enddo
6995 c      write (iout,*) "number of requests (contacts)",ireq
6996 c      write (iout,*) "req",(req(i),i=1,4)
6997 c      call flush(iout)
6998       if (ireq.gt.0)
6999      & call MPI_Waitall(ireq,req,status_array,ierr)
7000       do iii=1,ntask_cont_from
7001         iproc=itask_cont_from(iii)
7002         nn=ncont_recv(iii)
7003         if (lprn) then
7004         write (iout,*) "Received",nn," contacts from processor",iproc,
7005      &   " of CONT_FROM_COMM group"
7006         call flush(iout)
7007         do i=1,nn
7008           write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
7009         enddo
7010         call flush(iout)
7011         endif
7012         do i=1,nn
7013           ii=zapas_recv(1,i,iii)
7014 c Flag the received contacts to prevent double-counting
7015           jj=-zapas_recv(2,i,iii)
7016 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7017 c          call flush(iout)
7018           nnn=num_cont_hb(ii)+1
7019           num_cont_hb(ii)=nnn
7020           jcont_hb(nnn,ii)=jj
7021           facont_hb(nnn,ii)=zapas_recv(3,i,iii)
7022           ees0p(nnn,ii)=zapas_recv(4,i,iii)
7023           ees0m(nnn,ii)=zapas_recv(5,i,iii)
7024           gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
7025           gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
7026           gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
7027           gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
7028           gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
7029           gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
7030           gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
7031           gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
7032           gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
7033           gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
7034           gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
7035           gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
7036           gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
7037           gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
7038           gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
7039           gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
7040           gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
7041           gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
7042           gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
7043           gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
7044           gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
7045         enddo
7046       enddo
7047       call flush(iout)
7048       if (lprn) then
7049         write (iout,'(a)') 'Contact function values after receive:'
7050         do i=nnt,nct-2
7051           write (iout,'(2i3,50(1x,i3,f5.2))')
7052      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7053      &    j=1,num_cont_hb(i))
7054         enddo
7055         call flush(iout)
7056       endif
7057    30 continue
7058 #endif
7059       if (lprn) then
7060         write (iout,'(a)') 'Contact function values:'
7061         do i=nnt,nct-2
7062           write (iout,'(2i3,50(1x,i3,f5.2))')
7063      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7064      &    j=1,num_cont_hb(i))
7065         enddo
7066       endif
7067       ecorr=0.0D0
7068 C Remove the loop below after debugging !!!
7069       do i=nnt,nct
7070         do j=1,3
7071           gradcorr(j,i)=0.0D0
7072           gradxorr(j,i)=0.0D0
7073         enddo
7074       enddo
7075 C Calculate the local-electrostatic correlation terms
7076       do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
7077         i1=i+1
7078         num_conti=num_cont_hb(i)
7079         num_conti1=num_cont_hb(i+1)
7080         do jj=1,num_conti
7081           j=jcont_hb(jj,i)
7082           jp=iabs(j)
7083           do kk=1,num_conti1
7084             j1=jcont_hb(kk,i1)
7085             jp1=iabs(j1)
7086 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7087 c     &         ' jj=',jj,' kk=',kk
7088             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7089      &          .or. j.lt.0 .and. j1.gt.0) .and.
7090      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7091 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7092 C The system gains extra energy.
7093               ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
7094               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
7095      &            'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
7096               n_corr=n_corr+1
7097             else if (j1.eq.j) then
7098 C Contacts I-J and I-(J+1) occur simultaneously.
7099 C The system loses extra energy.
7100 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
7101             endif
7102           enddo ! kk
7103           do kk=1,num_conti
7104             j1=jcont_hb(kk,i)
7105 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7106 c    &         ' jj=',jj,' kk=',kk
7107             if (j1.eq.j+1) then
7108 C Contacts I-J and (I+1)-J occur simultaneously.
7109 C The system loses extra energy.
7110 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
7111             endif ! j1==j+1
7112           enddo ! kk
7113         enddo ! jj
7114       enddo ! i
7115       return
7116       end
7117 c------------------------------------------------------------------------------
7118       subroutine add_hb_contact(ii,jj,itask)
7119       implicit real*8 (a-h,o-z)
7120       include "DIMENSIONS"
7121       include "COMMON.IOUNITS"
7122       integer max_cont
7123       integer max_dim
7124       parameter (max_cont=maxconts)
7125       parameter (max_dim=26)
7126       include "COMMON.CONTACTS"
7127       double precision zapas(max_dim,maxconts,max_fg_procs),
7128      &  zapas_recv(max_dim,maxconts,max_fg_procs)
7129       common /przechowalnia/ zapas
7130       integer i,j,ii,jj,iproc,itask(4),nn
7131 c      write (iout,*) "itask",itask
7132       do i=1,2
7133         iproc=itask(i)
7134         if (iproc.gt.0) then
7135           do j=1,num_cont_hb(ii)
7136             jjc=jcont_hb(j,ii)
7137 c            write (iout,*) "i",ii," j",jj," jjc",jjc
7138             if (jjc.eq.jj) then
7139               ncont_sent(iproc)=ncont_sent(iproc)+1
7140               nn=ncont_sent(iproc)
7141               zapas(1,nn,iproc)=ii
7142               zapas(2,nn,iproc)=jjc
7143               zapas(3,nn,iproc)=facont_hb(j,ii)
7144               zapas(4,nn,iproc)=ees0p(j,ii)
7145               zapas(5,nn,iproc)=ees0m(j,ii)
7146               zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
7147               zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
7148               zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
7149               zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
7150               zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
7151               zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
7152               zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
7153               zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
7154               zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
7155               zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
7156               zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
7157               zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
7158               zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
7159               zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
7160               zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
7161               zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
7162               zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
7163               zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
7164               zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
7165               zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
7166               zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
7167               exit
7168             endif
7169           enddo
7170         endif
7171       enddo
7172       return
7173       end
7174 c------------------------------------------------------------------------------
7175       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
7176      &  n_corr1)
7177 C This subroutine calculates multi-body contributions to hydrogen-bonding
7178       implicit real*8 (a-h,o-z)
7179       include 'DIMENSIONS'
7180       include 'COMMON.IOUNITS'
7181 #ifdef MPI
7182       include "mpif.h"
7183       parameter (max_cont=maxconts)
7184       parameter (max_dim=70)
7185       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
7186       double precision zapas(max_dim,maxconts,max_fg_procs),
7187      &  zapas_recv(max_dim,maxconts,max_fg_procs)
7188       common /przechowalnia/ zapas
7189       integer status(MPI_STATUS_SIZE),req(maxconts*2),
7190      &  status_array(MPI_STATUS_SIZE,maxconts*2)
7191 #endif
7192       include 'COMMON.SETUP'
7193       include 'COMMON.FFIELD'
7194       include 'COMMON.DERIV'
7195       include 'COMMON.LOCAL'
7196       include 'COMMON.INTERACT'
7197       include 'COMMON.CONTACTS'
7198       include 'COMMON.CHAIN'
7199       include 'COMMON.CONTROL'
7200       double precision gx(3),gx1(3)
7201       integer num_cont_hb_old(maxres)
7202       logical lprn,ldone
7203       double precision eello4,eello5,eelo6,eello_turn6
7204       external eello4,eello5,eello6,eello_turn6
7205 C Set lprn=.true. for debugging
7206       lprn=.false.
7207       eturn6=0.0d0
7208 #ifdef MPI
7209       do i=1,nres
7210         num_cont_hb_old(i)=num_cont_hb(i)
7211       enddo
7212       n_corr=0
7213       n_corr1=0
7214       if (nfgtasks.le.1) goto 30
7215       if (lprn) then
7216         write (iout,'(a)') 'Contact function values before RECEIVE:'
7217         do i=nnt,nct-2
7218           write (iout,'(2i3,50(1x,i2,f5.2))')
7219      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7220      &    j=1,num_cont_hb(i))
7221         enddo
7222       endif
7223       call flush(iout)
7224       do i=1,ntask_cont_from
7225         ncont_recv(i)=0
7226       enddo
7227       do i=1,ntask_cont_to
7228         ncont_sent(i)=0
7229       enddo
7230 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
7231 c     & ntask_cont_to
7232 C Make the list of contacts to send to send to other procesors
7233       do i=iturn3_start,iturn3_end
7234 c        write (iout,*) "make contact list turn3",i," num_cont",
7235 c     &    num_cont_hb(i)
7236         call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
7237       enddo
7238       do i=iturn4_start,iturn4_end
7239 c        write (iout,*) "make contact list turn4",i," num_cont",
7240 c     &   num_cont_hb(i)
7241         call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
7242       enddo
7243       do ii=1,nat_sent
7244         i=iat_sent(ii)
7245 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
7246 c     &    num_cont_hb(i)
7247         do j=1,num_cont_hb(i)
7248         do k=1,4
7249           jjc=jcont_hb(j,i)
7250           iproc=iint_sent_local(k,jjc,ii)
7251 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
7252           if (iproc.ne.0) then
7253             ncont_sent(iproc)=ncont_sent(iproc)+1
7254             nn=ncont_sent(iproc)
7255             zapas(1,nn,iproc)=i
7256             zapas(2,nn,iproc)=jjc
7257             zapas(3,nn,iproc)=d_cont(j,i)
7258             ind=3
7259             do kk=1,3
7260               ind=ind+1
7261               zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
7262             enddo
7263             do kk=1,2
7264               do ll=1,2
7265                 ind=ind+1
7266                 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
7267               enddo
7268             enddo
7269             do jj=1,5
7270               do kk=1,3
7271                 do ll=1,2
7272                   do mm=1,2
7273                     ind=ind+1
7274                     zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
7275                   enddo
7276                 enddo
7277               enddo
7278             enddo
7279           endif
7280         enddo
7281         enddo
7282       enddo
7283       if (lprn) then
7284       write (iout,*)
7285      &  "Numbers of contacts to be sent to other processors",
7286      &  (ncont_sent(i),i=1,ntask_cont_to)
7287       write (iout,*) "Contacts sent"
7288       do ii=1,ntask_cont_to
7289         nn=ncont_sent(ii)
7290         iproc=itask_cont_to(ii)
7291         write (iout,*) nn," contacts to processor",iproc,
7292      &   " of CONT_TO_COMM group"
7293         do i=1,nn
7294           write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
7295         enddo
7296       enddo
7297       call flush(iout)
7298       endif
7299       CorrelType=477
7300       CorrelID=fg_rank+1
7301       CorrelType1=478
7302       CorrelID1=nfgtasks+fg_rank+1
7303       ireq=0
7304 C Receive the numbers of needed contacts from other processors
7305       do ii=1,ntask_cont_from
7306         iproc=itask_cont_from(ii)
7307         ireq=ireq+1
7308         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
7309      &    FG_COMM,req(ireq),IERR)
7310       enddo
7311 c      write (iout,*) "IRECV ended"
7312 c      call flush(iout)
7313 C Send the number of contacts needed by other processors
7314       do ii=1,ntask_cont_to
7315         iproc=itask_cont_to(ii)
7316         ireq=ireq+1
7317         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
7318      &    FG_COMM,req(ireq),IERR)
7319       enddo
7320 c      write (iout,*) "ISEND ended"
7321 c      write (iout,*) "number of requests (nn)",ireq
7322       call flush(iout)
7323       if (ireq.gt.0)
7324      &  call MPI_Waitall(ireq,req,status_array,ierr)
7325 c      write (iout,*)
7326 c     &  "Numbers of contacts to be received from other processors",
7327 c     &  (ncont_recv(i),i=1,ntask_cont_from)
7328 c      call flush(iout)
7329 C Receive contacts
7330       ireq=0
7331       do ii=1,ntask_cont_from
7332         iproc=itask_cont_from(ii)
7333         nn=ncont_recv(ii)
7334 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
7335 c     &   " of CONT_TO_COMM group"
7336         call flush(iout)
7337         if (nn.gt.0) then
7338           ireq=ireq+1
7339           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
7340      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7341 c          write (iout,*) "ireq,req",ireq,req(ireq)
7342         endif
7343       enddo
7344 C Send the contacts to processors that need them
7345       do ii=1,ntask_cont_to
7346         iproc=itask_cont_to(ii)
7347         nn=ncont_sent(ii)
7348 c        write (iout,*) nn," contacts to processor",iproc,
7349 c     &   " of CONT_TO_COMM group"
7350         if (nn.gt.0) then
7351           ireq=ireq+1
7352           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7353      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7354 c          write (iout,*) "ireq,req",ireq,req(ireq)
7355 c          do i=1,nn
7356 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7357 c          enddo
7358         endif
7359       enddo
7360 c      write (iout,*) "number of requests (contacts)",ireq
7361 c      write (iout,*) "req",(req(i),i=1,4)
7362 c      call flush(iout)
7363       if (ireq.gt.0)
7364      & call MPI_Waitall(ireq,req,status_array,ierr)
7365       do iii=1,ntask_cont_from
7366         iproc=itask_cont_from(iii)
7367         nn=ncont_recv(iii)
7368         if (lprn) then
7369         write (iout,*) "Received",nn," contacts from processor",iproc,
7370      &   " of CONT_FROM_COMM group"
7371         call flush(iout)
7372         do i=1,nn
7373           write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
7374         enddo
7375         call flush(iout)
7376         endif
7377         do i=1,nn
7378           ii=zapas_recv(1,i,iii)
7379 c Flag the received contacts to prevent double-counting
7380           jj=-zapas_recv(2,i,iii)
7381 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7382 c          call flush(iout)
7383           nnn=num_cont_hb(ii)+1
7384           num_cont_hb(ii)=nnn
7385           jcont_hb(nnn,ii)=jj
7386           d_cont(nnn,ii)=zapas_recv(3,i,iii)
7387           ind=3
7388           do kk=1,3
7389             ind=ind+1
7390             grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
7391           enddo
7392           do kk=1,2
7393             do ll=1,2
7394               ind=ind+1
7395               a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
7396             enddo
7397           enddo
7398           do jj=1,5
7399             do kk=1,3
7400               do ll=1,2
7401                 do mm=1,2
7402                   ind=ind+1
7403                   a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
7404                 enddo
7405               enddo
7406             enddo
7407           enddo
7408         enddo
7409       enddo
7410       call flush(iout)
7411       if (lprn) then
7412         write (iout,'(a)') 'Contact function values after receive:'
7413         do i=nnt,nct-2
7414           write (iout,'(2i3,50(1x,i3,5f6.3))')
7415      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7416      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7417         enddo
7418         call flush(iout)
7419       endif
7420    30 continue
7421 #endif
7422       if (lprn) then
7423         write (iout,'(a)') 'Contact function values:'
7424         do i=nnt,nct-2
7425           write (iout,'(2i3,50(1x,i2,5f6.3))')
7426      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7427      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7428         enddo
7429       endif
7430       ecorr=0.0D0
7431       ecorr5=0.0d0
7432       ecorr6=0.0d0
7433 C Remove the loop below after debugging !!!
7434       do i=nnt,nct
7435         do j=1,3
7436           gradcorr(j,i)=0.0D0
7437           gradxorr(j,i)=0.0D0
7438         enddo
7439       enddo
7440 C Calculate the dipole-dipole interaction energies
7441       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
7442       do i=iatel_s,iatel_e+1
7443         num_conti=num_cont_hb(i)
7444         do jj=1,num_conti
7445           j=jcont_hb(jj,i)
7446 #ifdef MOMENT
7447           call dipole(i,j,jj)
7448 #endif
7449         enddo
7450       enddo
7451       endif
7452 C Calculate the local-electrostatic correlation terms
7453 c                write (iout,*) "gradcorr5 in eello5 before loop"
7454 c                do iii=1,nres
7455 c                  write (iout,'(i5,3f10.5)')
7456 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7457 c                enddo
7458       do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
7459 c        write (iout,*) "corr loop i",i
7460         i1=i+1
7461         num_conti=num_cont_hb(i)
7462         num_conti1=num_cont_hb(i+1)
7463         do jj=1,num_conti
7464           j=jcont_hb(jj,i)
7465           jp=iabs(j)
7466           do kk=1,num_conti1
7467             j1=jcont_hb(kk,i1)
7468             jp1=iabs(j1)
7469 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7470 c     &         ' jj=',jj,' kk=',kk
7471 c            if (j1.eq.j+1 .or. j1.eq.j-1) then
7472             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7473      &          .or. j.lt.0 .and. j1.gt.0) .and.
7474      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7475 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7476 C The system gains extra energy.
7477               n_corr=n_corr+1
7478               sqd1=dsqrt(d_cont(jj,i))
7479               sqd2=dsqrt(d_cont(kk,i1))
7480               sred_geom = sqd1*sqd2
7481               IF (sred_geom.lt.cutoff_corr) THEN
7482                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
7483      &            ekont,fprimcont)
7484 cd               write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
7485 cd     &         ' jj=',jj,' kk=',kk
7486                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
7487                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
7488                 do l=1,3
7489                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
7490                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
7491                 enddo
7492                 n_corr1=n_corr1+1
7493 cd               write (iout,*) 'sred_geom=',sred_geom,
7494 cd     &          ' ekont=',ekont,' fprim=',fprimcont,
7495 cd     &          ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
7496 cd               write (iout,*) "g_contij",g_contij
7497 cd               write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
7498 cd               write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
7499                 call calc_eello(i,jp,i+1,jp1,jj,kk)
7500                 if (wcorr4.gt.0.0d0)
7501      &            ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
7502                   if (energy_dec.and.wcorr4.gt.0.0d0)
7503      1                 write (iout,'(a6,4i5,0pf7.3)')
7504      2                'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
7505 c                write (iout,*) "gradcorr5 before eello5"
7506 c                do iii=1,nres
7507 c                  write (iout,'(i5,3f10.5)')
7508 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7509 c                enddo
7510                 if (wcorr5.gt.0.0d0)
7511      &            ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
7512 c                write (iout,*) "gradcorr5 after eello5"
7513 c                do iii=1,nres
7514 c                  write (iout,'(i5,3f10.5)')
7515 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7516 c                enddo
7517                   if (energy_dec.and.wcorr5.gt.0.0d0)
7518      1                 write (iout,'(a6,4i5,0pf7.3)')
7519      2                'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
7520 cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
7521 cd                write(2,*)'ijkl',i,jp,i+1,jp1
7522                 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
7523      &               .or. wturn6.eq.0.0d0))then
7524 cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
7525                   ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
7526                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7527      1                'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
7528 cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
7529 cd     &            'ecorr6=',ecorr6
7530 cd                write (iout,'(4e15.5)') sred_geom,
7531 cd     &          dabs(eello4(i,jp,i+1,jp1,jj,kk)),
7532 cd     &          dabs(eello5(i,jp,i+1,jp1,jj,kk)),
7533 cd     &          dabs(eello6(i,jp,i+1,jp1,jj,kk))
7534                 else if (wturn6.gt.0.0d0
7535      &            .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
7536 cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
7537                   eturn6=eturn6+eello_turn6(i,jj,kk)
7538                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7539      1                 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
7540 cd                  write (2,*) 'multibody_eello:eturn6',eturn6
7541                 endif
7542               ENDIF
7543 1111          continue
7544             endif
7545           enddo ! kk
7546         enddo ! jj
7547       enddo ! i
7548       do i=1,nres
7549         num_cont_hb(i)=num_cont_hb_old(i)
7550       enddo
7551 c                write (iout,*) "gradcorr5 in eello5"
7552 c                do iii=1,nres
7553 c                  write (iout,'(i5,3f10.5)')
7554 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7555 c                enddo
7556       return
7557       end
7558 c------------------------------------------------------------------------------
7559       subroutine add_hb_contact_eello(ii,jj,itask)
7560       implicit real*8 (a-h,o-z)
7561       include "DIMENSIONS"
7562       include "COMMON.IOUNITS"
7563       integer max_cont
7564       integer max_dim
7565       parameter (max_cont=maxconts)
7566       parameter (max_dim=70)
7567       include "COMMON.CONTACTS"
7568       double precision zapas(max_dim,maxconts,max_fg_procs),
7569      &  zapas_recv(max_dim,maxconts,max_fg_procs)
7570       common /przechowalnia/ zapas
7571       integer i,j,ii,jj,iproc,itask(4),nn
7572 c      write (iout,*) "itask",itask
7573       do i=1,2
7574         iproc=itask(i)
7575         if (iproc.gt.0) then
7576           do j=1,num_cont_hb(ii)
7577             jjc=jcont_hb(j,ii)
7578 c            write (iout,*) "send turns i",ii," j",jj," jjc",jjc
7579             if (jjc.eq.jj) then
7580               ncont_sent(iproc)=ncont_sent(iproc)+1
7581               nn=ncont_sent(iproc)
7582               zapas(1,nn,iproc)=ii
7583               zapas(2,nn,iproc)=jjc
7584               zapas(3,nn,iproc)=d_cont(j,ii)
7585               ind=3
7586               do kk=1,3
7587                 ind=ind+1
7588                 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
7589               enddo
7590               do kk=1,2
7591                 do ll=1,2
7592                   ind=ind+1
7593                   zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
7594                 enddo
7595               enddo
7596               do jj=1,5
7597                 do kk=1,3
7598                   do ll=1,2
7599                     do mm=1,2
7600                       ind=ind+1
7601                       zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
7602                     enddo
7603                   enddo
7604                 enddo
7605               enddo
7606               exit
7607             endif
7608           enddo
7609         endif
7610       enddo
7611       return
7612       end
7613 c------------------------------------------------------------------------------
7614       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
7615       implicit real*8 (a-h,o-z)
7616       include 'DIMENSIONS'
7617       include 'COMMON.IOUNITS'
7618       include 'COMMON.DERIV'
7619       include 'COMMON.INTERACT'
7620       include 'COMMON.CONTACTS'
7621       double precision gx(3),gx1(3)
7622       logical lprn
7623       lprn=.false.
7624       eij=facont_hb(jj,i)
7625       ekl=facont_hb(kk,k)
7626       ees0pij=ees0p(jj,i)
7627       ees0pkl=ees0p(kk,k)
7628       ees0mij=ees0m(jj,i)
7629       ees0mkl=ees0m(kk,k)
7630       ekont=eij*ekl
7631       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
7632 cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
7633 C Following 4 lines for diagnostics.
7634 cd    ees0pkl=0.0D0
7635 cd    ees0pij=1.0D0
7636 cd    ees0mkl=0.0D0
7637 cd    ees0mij=1.0D0
7638 c      write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
7639 c     & 'Contacts ',i,j,
7640 c     & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
7641 c     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
7642 c     & 'gradcorr_long'
7643 C Calculate the multi-body contribution to energy.
7644 c      ecorr=ecorr+ekont*ees
7645 C Calculate multi-body contributions to the gradient.
7646       coeffpees0pij=coeffp*ees0pij
7647       coeffmees0mij=coeffm*ees0mij
7648       coeffpees0pkl=coeffp*ees0pkl
7649       coeffmees0mkl=coeffm*ees0mkl
7650       do ll=1,3
7651 cgrad        ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
7652         gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
7653      &  -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
7654      &  coeffmees0mkl*gacontm_hb1(ll,jj,i))
7655         gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
7656      &  -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
7657      &  coeffmees0mkl*gacontm_hb2(ll,jj,i))
7658 cgrad        ghalfk=ees*eij*gacont_hbr(ll,kk,k)
7659         gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
7660      &  -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
7661      &  coeffmees0mij*gacontm_hb1(ll,kk,k))
7662         gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
7663      &  -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
7664      &  coeffmees0mij*gacontm_hb2(ll,kk,k))
7665         gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
7666      &     ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
7667      &     coeffmees0mkl*gacontm_hb3(ll,jj,i))
7668         gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
7669         gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
7670         gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
7671      &     ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
7672      &     coeffmees0mij*gacontm_hb3(ll,kk,k))
7673         gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
7674         gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
7675 c        write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
7676       enddo
7677 c      write (iout,*)
7678 cgrad      do m=i+1,j-1
7679 cgrad        do ll=1,3
7680 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
7681 cgrad     &     ees*ekl*gacont_hbr(ll,jj,i)-
7682 cgrad     &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
7683 cgrad     &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7684 cgrad        enddo
7685 cgrad      enddo
7686 cgrad      do m=k+1,l-1
7687 cgrad        do ll=1,3
7688 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
7689 cgrad     &     ees*eij*gacont_hbr(ll,kk,k)-
7690 cgrad     &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7691 cgrad     &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7692 cgrad        enddo
7693 cgrad      enddo
7694 c      write (iout,*) "ehbcorr",ekont*ees
7695       ehbcorr=ekont*ees
7696       return
7697       end
7698 #ifdef MOMENT
7699 C---------------------------------------------------------------------------
7700       subroutine dipole(i,j,jj)
7701       implicit real*8 (a-h,o-z)
7702       include 'DIMENSIONS'
7703       include 'COMMON.IOUNITS'
7704       include 'COMMON.CHAIN'
7705       include 'COMMON.FFIELD'
7706       include 'COMMON.DERIV'
7707       include 'COMMON.INTERACT'
7708       include 'COMMON.CONTACTS'
7709       include 'COMMON.TORSION'
7710       include 'COMMON.VAR'
7711       include 'COMMON.GEO'
7712       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7713      &  auxmat(2,2)
7714       iti1 = itortyp(itype(i+1))
7715       if (j.lt.nres-1) then
7716         itj1 = itortyp(itype(j+1))
7717       else
7718         itj1=ntortyp+1
7719       endif
7720       do iii=1,2
7721         dipi(iii,1)=Ub2(iii,i)
7722         dipderi(iii)=Ub2der(iii,i)
7723         dipi(iii,2)=b1(iii,iti1)
7724         dipj(iii,1)=Ub2(iii,j)
7725         dipderj(iii)=Ub2der(iii,j)
7726         dipj(iii,2)=b1(iii,itj1)
7727       enddo
7728       kkk=0
7729       do iii=1,2
7730         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7731         do jjj=1,2
7732           kkk=kkk+1
7733           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7734         enddo
7735       enddo
7736       do kkk=1,5
7737         do lll=1,3
7738           mmm=0
7739           do iii=1,2
7740             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7741      &        auxvec(1))
7742             do jjj=1,2
7743               mmm=mmm+1
7744               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7745             enddo
7746           enddo
7747         enddo
7748       enddo
7749       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7750       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7751       do iii=1,2
7752         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7753       enddo
7754       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7755       do iii=1,2
7756         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7757       enddo
7758       return
7759       end
7760 #endif
7761 C---------------------------------------------------------------------------
7762       subroutine calc_eello(i,j,k,l,jj,kk)
7763 C
7764 C This subroutine computes matrices and vectors needed to calculate
7765 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7766 C
7767       implicit real*8 (a-h,o-z)
7768       include 'DIMENSIONS'
7769       include 'COMMON.IOUNITS'
7770       include 'COMMON.CHAIN'
7771       include 'COMMON.DERIV'
7772       include 'COMMON.INTERACT'
7773       include 'COMMON.CONTACTS'
7774       include 'COMMON.TORSION'
7775       include 'COMMON.VAR'
7776       include 'COMMON.GEO'
7777       include 'COMMON.FFIELD'
7778       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7779      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7780       logical lprn
7781       common /kutas/ lprn
7782 cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7783 cd     & ' jj=',jj,' kk=',kk
7784 cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7785 cd      write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7786 cd      write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7787       do iii=1,2
7788         do jjj=1,2
7789           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7790           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7791         enddo
7792       enddo
7793       call transpose2(aa1(1,1),aa1t(1,1))
7794       call transpose2(aa2(1,1),aa2t(1,1))
7795       do kkk=1,5
7796         do lll=1,3
7797           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7798      &      aa1tder(1,1,lll,kkk))
7799           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7800      &      aa2tder(1,1,lll,kkk))
7801         enddo
7802       enddo
7803       if (l.eq.j+1) then
7804 C parallel orientation of the two CA-CA-CA frames.
7805         if (i.gt.1) then
7806           iti=itortyp(itype(i))
7807         else
7808           iti=ntortyp+1
7809         endif
7810         itk1=itortyp(itype(k+1))
7811         itj=itortyp(itype(j))
7812         if (l.lt.nres-1) then
7813           itl1=itortyp(itype(l+1))
7814         else
7815           itl1=ntortyp+1
7816         endif
7817 C A1 kernel(j+1) A2T
7818 cd        do iii=1,2
7819 cd          write (iout,'(3f10.5,5x,3f10.5)')
7820 cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7821 cd        enddo
7822         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7823      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7824      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7825 C Following matrices are needed only for 6-th order cumulants
7826         IF (wcorr6.gt.0.0d0) THEN
7827         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7828      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7829      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7830         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7831      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7832      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7833      &   ADtEAderx(1,1,1,1,1,1))
7834         lprn=.false.
7835         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7836      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7837      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7838      &   ADtEA1derx(1,1,1,1,1,1))
7839         ENDIF
7840 C End 6-th order cumulants
7841 cd        lprn=.false.
7842 cd        if (lprn) then
7843 cd        write (2,*) 'In calc_eello6'
7844 cd        do iii=1,2
7845 cd          write (2,*) 'iii=',iii
7846 cd          do kkk=1,5
7847 cd            write (2,*) 'kkk=',kkk
7848 cd            do jjj=1,2
7849 cd              write (2,'(3(2f10.5),5x)')
7850 cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7851 cd            enddo
7852 cd          enddo
7853 cd        enddo
7854 cd        endif
7855         call transpose2(EUgder(1,1,k),auxmat(1,1))
7856         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7857         call transpose2(EUg(1,1,k),auxmat(1,1))
7858         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7859         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7860         do iii=1,2
7861           do kkk=1,5
7862             do lll=1,3
7863               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7864      &          EAEAderx(1,1,lll,kkk,iii,1))
7865             enddo
7866           enddo
7867         enddo
7868 C A1T kernel(i+1) A2
7869         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7870      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7871      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7872 C Following matrices are needed only for 6-th order cumulants
7873         IF (wcorr6.gt.0.0d0) THEN
7874         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7875      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7876      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7877         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7878      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7879      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7880      &   ADtEAderx(1,1,1,1,1,2))
7881         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7882      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7883      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7884      &   ADtEA1derx(1,1,1,1,1,2))
7885         ENDIF
7886 C End 6-th order cumulants
7887         call transpose2(EUgder(1,1,l),auxmat(1,1))
7888         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7889         call transpose2(EUg(1,1,l),auxmat(1,1))
7890         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7891         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7892         do iii=1,2
7893           do kkk=1,5
7894             do lll=1,3
7895               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7896      &          EAEAderx(1,1,lll,kkk,iii,2))
7897             enddo
7898           enddo
7899         enddo
7900 C AEAb1 and AEAb2
7901 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7902 C They are needed only when the fifth- or the sixth-order cumulants are
7903 C indluded.
7904         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7905         call transpose2(AEA(1,1,1),auxmat(1,1))
7906         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7907         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7908         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7909         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7910         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7911         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7912         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7913         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7914         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7915         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7916         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7917         call transpose2(AEA(1,1,2),auxmat(1,1))
7918         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7919         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7920         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7921         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7922         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7923         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7924         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7925         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7926         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7927         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7928         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7929 C Calculate the Cartesian derivatives of the vectors.
7930         do iii=1,2
7931           do kkk=1,5
7932             do lll=1,3
7933               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7934               call matvec2(auxmat(1,1),b1(1,iti),
7935      &          AEAb1derx(1,lll,kkk,iii,1,1))
7936               call matvec2(auxmat(1,1),Ub2(1,i),
7937      &          AEAb2derx(1,lll,kkk,iii,1,1))
7938               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7939      &          AEAb1derx(1,lll,kkk,iii,2,1))
7940               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7941      &          AEAb2derx(1,lll,kkk,iii,2,1))
7942               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7943               call matvec2(auxmat(1,1),b1(1,itj),
7944      &          AEAb1derx(1,lll,kkk,iii,1,2))
7945               call matvec2(auxmat(1,1),Ub2(1,j),
7946      &          AEAb2derx(1,lll,kkk,iii,1,2))
7947               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7948      &          AEAb1derx(1,lll,kkk,iii,2,2))
7949               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7950      &          AEAb2derx(1,lll,kkk,iii,2,2))
7951             enddo
7952           enddo
7953         enddo
7954         ENDIF
7955 C End vectors
7956       else
7957 C Antiparallel orientation of the two CA-CA-CA frames.
7958         if (i.gt.1) then
7959           iti=itortyp(itype(i))
7960         else
7961           iti=ntortyp+1
7962         endif
7963         itk1=itortyp(itype(k+1))
7964         itl=itortyp(itype(l))
7965         itj=itortyp(itype(j))
7966         if (j.lt.nres-1) then
7967           itj1=itortyp(itype(j+1))
7968         else
7969           itj1=ntortyp+1
7970         endif
7971 C A2 kernel(j-1)T A1T
7972         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7973      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7974      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7975 C Following matrices are needed only for 6-th order cumulants
7976         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7977      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7978         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7979      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7980      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7981         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7982      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7983      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7984      &   ADtEAderx(1,1,1,1,1,1))
7985         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7986      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7987      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7988      &   ADtEA1derx(1,1,1,1,1,1))
7989         ENDIF
7990 C End 6-th order cumulants
7991         call transpose2(EUgder(1,1,k),auxmat(1,1))
7992         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7993         call transpose2(EUg(1,1,k),auxmat(1,1))
7994         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7995         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7996         do iii=1,2
7997           do kkk=1,5
7998             do lll=1,3
7999               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8000      &          EAEAderx(1,1,lll,kkk,iii,1))
8001             enddo
8002           enddo
8003         enddo
8004 C A2T kernel(i+1)T A1
8005         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8006      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
8007      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
8008 C Following matrices are needed only for 6-th order cumulants
8009         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8010      &     j.eq.i+4 .and. l.eq.i+3)) THEN
8011         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8012      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
8013      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
8014         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8015      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
8016      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
8017      &   ADtEAderx(1,1,1,1,1,2))
8018         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8019      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
8020      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
8021      &   ADtEA1derx(1,1,1,1,1,2))
8022         ENDIF
8023 C End 6-th order cumulants
8024         call transpose2(EUgder(1,1,j),auxmat(1,1))
8025         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
8026         call transpose2(EUg(1,1,j),auxmat(1,1))
8027         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
8028         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
8029         do iii=1,2
8030           do kkk=1,5
8031             do lll=1,3
8032               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8033      &          EAEAderx(1,1,lll,kkk,iii,2))
8034             enddo
8035           enddo
8036         enddo
8037 C AEAb1 and AEAb2
8038 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
8039 C They are needed only when the fifth- or the sixth-order cumulants are
8040 C indluded.
8041         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
8042      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
8043         call transpose2(AEA(1,1,1),auxmat(1,1))
8044         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
8045         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
8046         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
8047         call transpose2(AEAderg(1,1,1),auxmat(1,1))
8048         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
8049         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
8050         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
8051         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
8052         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
8053         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
8054         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
8055         call transpose2(AEA(1,1,2),auxmat(1,1))
8056         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
8057         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
8058         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
8059         call transpose2(AEAderg(1,1,2),auxmat(1,1))
8060         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
8061         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
8062         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
8063         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
8064         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
8065         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
8066         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
8067 C Calculate the Cartesian derivatives of the vectors.
8068         do iii=1,2
8069           do kkk=1,5
8070             do lll=1,3
8071               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
8072               call matvec2(auxmat(1,1),b1(1,iti),
8073      &          AEAb1derx(1,lll,kkk,iii,1,1))
8074               call matvec2(auxmat(1,1),Ub2(1,i),
8075      &          AEAb2derx(1,lll,kkk,iii,1,1))
8076               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8077      &          AEAb1derx(1,lll,kkk,iii,2,1))
8078               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
8079      &          AEAb2derx(1,lll,kkk,iii,2,1))
8080               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
8081               call matvec2(auxmat(1,1),b1(1,itl),
8082      &          AEAb1derx(1,lll,kkk,iii,1,2))
8083               call matvec2(auxmat(1,1),Ub2(1,l),
8084      &          AEAb2derx(1,lll,kkk,iii,1,2))
8085               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
8086      &          AEAb1derx(1,lll,kkk,iii,2,2))
8087               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
8088      &          AEAb2derx(1,lll,kkk,iii,2,2))
8089             enddo
8090           enddo
8091         enddo
8092         ENDIF
8093 C End vectors
8094       endif
8095       return
8096       end
8097 C---------------------------------------------------------------------------
8098       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
8099      &  KK,KKderg,AKA,AKAderg,AKAderx)
8100       implicit none
8101       integer nderg
8102       logical transp
8103       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
8104      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
8105      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
8106       integer iii,kkk,lll
8107       integer jjj,mmm
8108       logical lprn
8109       common /kutas/ lprn
8110       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
8111       do iii=1,nderg
8112         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
8113      &    AKAderg(1,1,iii))
8114       enddo
8115 cd      if (lprn) write (2,*) 'In kernel'
8116       do kkk=1,5
8117 cd        if (lprn) write (2,*) 'kkk=',kkk
8118         do lll=1,3
8119           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
8120      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
8121 cd          if (lprn) then
8122 cd            write (2,*) 'lll=',lll
8123 cd            write (2,*) 'iii=1'
8124 cd            do jjj=1,2
8125 cd              write (2,'(3(2f10.5),5x)')
8126 cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
8127 cd            enddo
8128 cd          endif
8129           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
8130      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
8131 cd          if (lprn) then
8132 cd            write (2,*) 'lll=',lll
8133 cd            write (2,*) 'iii=2'
8134 cd            do jjj=1,2
8135 cd              write (2,'(3(2f10.5),5x)')
8136 cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
8137 cd            enddo
8138 cd          endif
8139         enddo
8140       enddo
8141       return
8142       end
8143 C---------------------------------------------------------------------------
8144       double precision function eello4(i,j,k,l,jj,kk)
8145       implicit real*8 (a-h,o-z)
8146       include 'DIMENSIONS'
8147       include 'COMMON.IOUNITS'
8148       include 'COMMON.CHAIN'
8149       include 'COMMON.DERIV'
8150       include 'COMMON.INTERACT'
8151       include 'COMMON.CONTACTS'
8152       include 'COMMON.TORSION'
8153       include 'COMMON.VAR'
8154       include 'COMMON.GEO'
8155       double precision pizda(2,2),ggg1(3),ggg2(3)
8156 cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
8157 cd        eello4=0.0d0
8158 cd        return
8159 cd      endif
8160 cd      print *,'eello4:',i,j,k,l,jj,kk
8161 cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
8162 cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
8163 cold      eij=facont_hb(jj,i)
8164 cold      ekl=facont_hb(kk,k)
8165 cold      ekont=eij*ekl
8166       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
8167 cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
8168       gcorr_loc(k-1)=gcorr_loc(k-1)
8169      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
8170       if (l.eq.j+1) then
8171         gcorr_loc(l-1)=gcorr_loc(l-1)
8172      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8173       else
8174         gcorr_loc(j-1)=gcorr_loc(j-1)
8175      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8176       endif
8177       do iii=1,2
8178         do kkk=1,5
8179           do lll=1,3
8180             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
8181      &                        -EAEAderx(2,2,lll,kkk,iii,1)
8182 cd            derx(lll,kkk,iii)=0.0d0
8183           enddo
8184         enddo
8185       enddo
8186 cd      gcorr_loc(l-1)=0.0d0
8187 cd      gcorr_loc(j-1)=0.0d0
8188 cd      gcorr_loc(k-1)=0.0d0
8189 cd      eel4=1.0d0
8190 cd      write (iout,*)'Contacts have occurred for peptide groups',
8191 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
8192 cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
8193       if (j.lt.nres-1) then
8194         j1=j+1
8195         j2=j-1
8196       else
8197         j1=j-1
8198         j2=j-2
8199       endif
8200       if (l.lt.nres-1) then
8201         l1=l+1
8202         l2=l-1
8203       else
8204         l1=l-1
8205         l2=l-2
8206       endif
8207       do ll=1,3
8208 cgrad        ggg1(ll)=eel4*g_contij(ll,1)
8209 cgrad        ggg2(ll)=eel4*g_contij(ll,2)
8210         glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
8211         glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
8212 cgrad        ghalf=0.5d0*ggg1(ll)
8213         gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
8214         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
8215         gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
8216         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
8217         gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
8218         gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
8219 cgrad        ghalf=0.5d0*ggg2(ll)
8220         gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
8221         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
8222         gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
8223         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
8224         gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
8225         gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
8226       enddo
8227 cgrad      do m=i+1,j-1
8228 cgrad        do ll=1,3
8229 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
8230 cgrad        enddo
8231 cgrad      enddo
8232 cgrad      do m=k+1,l-1
8233 cgrad        do ll=1,3
8234 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
8235 cgrad        enddo
8236 cgrad      enddo
8237 cgrad      do m=i+2,j2
8238 cgrad        do ll=1,3
8239 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
8240 cgrad        enddo
8241 cgrad      enddo
8242 cgrad      do m=k+2,l2
8243 cgrad        do ll=1,3
8244 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
8245 cgrad        enddo
8246 cgrad      enddo
8247 cd      do iii=1,nres-3
8248 cd        write (2,*) iii,gcorr_loc(iii)
8249 cd      enddo
8250       eello4=ekont*eel4
8251 cd      write (2,*) 'ekont',ekont
8252 cd      write (iout,*) 'eello4',ekont*eel4
8253       return
8254       end
8255 C---------------------------------------------------------------------------
8256       double precision function eello5(i,j,k,l,jj,kk)
8257       implicit real*8 (a-h,o-z)
8258       include 'DIMENSIONS'
8259       include 'COMMON.IOUNITS'
8260       include 'COMMON.CHAIN'
8261       include 'COMMON.DERIV'
8262       include 'COMMON.INTERACT'
8263       include 'COMMON.CONTACTS'
8264       include 'COMMON.TORSION'
8265       include 'COMMON.VAR'
8266       include 'COMMON.GEO'
8267       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
8268       double precision ggg1(3),ggg2(3)
8269 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8270 C                                                                              C
8271 C                            Parallel chains                                   C
8272 C                                                                              C
8273 C          o             o                   o             o                   C
8274 C         /l\           / \             \   / \           / \   /              C
8275 C        /   \         /   \             \ /   \         /   \ /               C
8276 C       j| o |l1       | o |              o| o |         | o |o                C
8277 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
8278 C      \i/   \         /   \ /             /   \         /   \                 C
8279 C       o    k1             o                                                  C
8280 C         (I)          (II)                (III)          (IV)                 C
8281 C                                                                              C
8282 C      eello5_1        eello5_2            eello5_3       eello5_4             C
8283 C                                                                              C
8284 C                            Antiparallel chains                               C
8285 C                                                                              C
8286 C          o             o                   o             o                   C
8287 C         /j\           / \             \   / \           / \   /              C
8288 C        /   \         /   \             \ /   \         /   \ /               C
8289 C      j1| o |l        | o |              o| o |         | o |o                C
8290 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
8291 C      \i/   \         /   \ /             /   \         /   \                 C
8292 C       o     k1            o                                                  C
8293 C         (I)          (II)                (III)          (IV)                 C
8294 C                                                                              C
8295 C      eello5_1        eello5_2            eello5_3       eello5_4             C
8296 C                                                                              C
8297 C o denotes a local interaction, vertical lines an electrostatic interaction.  C
8298 C                                                                              C
8299 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8300 cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
8301 cd        eello5=0.0d0
8302 cd        return
8303 cd      endif
8304 cd      write (iout,*)
8305 cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
8306 cd     &   ' and',k,l
8307       itk=itortyp(itype(k))
8308       itl=itortyp(itype(l))
8309       itj=itortyp(itype(j))
8310       eello5_1=0.0d0
8311       eello5_2=0.0d0
8312       eello5_3=0.0d0
8313       eello5_4=0.0d0
8314 cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
8315 cd     &   eel5_3_num,eel5_4_num)
8316       do iii=1,2
8317         do kkk=1,5
8318           do lll=1,3
8319             derx(lll,kkk,iii)=0.0d0
8320           enddo
8321         enddo
8322       enddo
8323 cd      eij=facont_hb(jj,i)
8324 cd      ekl=facont_hb(kk,k)
8325 cd      ekont=eij*ekl
8326 cd      write (iout,*)'Contacts have occurred for peptide groups',
8327 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
8328 cd      goto 1111
8329 C Contribution from the graph I.
8330 cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
8331 cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
8332       call transpose2(EUg(1,1,k),auxmat(1,1))
8333       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
8334       vv(1)=pizda(1,1)-pizda(2,2)
8335       vv(2)=pizda(1,2)+pizda(2,1)
8336       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
8337      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8338 C Explicit gradient in virtual-dihedral angles.
8339       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
8340      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
8341      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
8342       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8343       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
8344       vv(1)=pizda(1,1)-pizda(2,2)
8345       vv(2)=pizda(1,2)+pizda(2,1)
8346       g_corr5_loc(k-1)=g_corr5_loc(k-1)
8347      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
8348      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8349       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
8350       vv(1)=pizda(1,1)-pizda(2,2)
8351       vv(2)=pizda(1,2)+pizda(2,1)
8352       if (l.eq.j+1) then
8353         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
8354      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8355      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8356       else
8357         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
8358      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8359      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8360       endif
8361 C Cartesian gradient
8362       do iii=1,2
8363         do kkk=1,5
8364           do lll=1,3
8365             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
8366      &        pizda(1,1))
8367             vv(1)=pizda(1,1)-pizda(2,2)
8368             vv(2)=pizda(1,2)+pizda(2,1)
8369             derx(lll,kkk,iii)=derx(lll,kkk,iii)
8370      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
8371      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8372           enddo
8373         enddo
8374       enddo
8375 c      goto 1112
8376 c1111  continue
8377 C Contribution from graph II
8378       call transpose2(EE(1,1,itk),auxmat(1,1))
8379       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
8380       vv(1)=pizda(1,1)+pizda(2,2)
8381       vv(2)=pizda(2,1)-pizda(1,2)
8382       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
8383      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8384 C Explicit gradient in virtual-dihedral angles.
8385       g_corr5_loc(k-1)=g_corr5_loc(k-1)
8386      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
8387       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
8388       vv(1)=pizda(1,1)+pizda(2,2)
8389       vv(2)=pizda(2,1)-pizda(1,2)
8390       if (l.eq.j+1) then
8391         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8392      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8393      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8394       else
8395         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8396      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8397      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8398       endif
8399 C Cartesian gradient
8400       do iii=1,2
8401         do kkk=1,5
8402           do lll=1,3
8403             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8404      &        pizda(1,1))
8405             vv(1)=pizda(1,1)+pizda(2,2)
8406             vv(2)=pizda(2,1)-pizda(1,2)
8407             derx(lll,kkk,iii)=derx(lll,kkk,iii)
8408      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
8409      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
8410           enddo
8411         enddo
8412       enddo
8413 cd      goto 1112
8414 cd1111  continue
8415       if (l.eq.j+1) then
8416 cd        goto 1110
8417 C Parallel orientation
8418 C Contribution from graph III
8419         call transpose2(EUg(1,1,l),auxmat(1,1))
8420         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8421         vv(1)=pizda(1,1)-pizda(2,2)
8422         vv(2)=pizda(1,2)+pizda(2,1)
8423         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
8424      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8425 C Explicit gradient in virtual-dihedral angles.
8426         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8427      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
8428      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
8429         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8430         vv(1)=pizda(1,1)-pizda(2,2)
8431         vv(2)=pizda(1,2)+pizda(2,1)
8432         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8433      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
8434      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8435         call transpose2(EUgder(1,1,l),auxmat1(1,1))
8436         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8437         vv(1)=pizda(1,1)-pizda(2,2)
8438         vv(2)=pizda(1,2)+pizda(2,1)
8439         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8440      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
8441      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8442 C Cartesian gradient
8443         do iii=1,2
8444           do kkk=1,5
8445             do lll=1,3
8446               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8447      &          pizda(1,1))
8448               vv(1)=pizda(1,1)-pizda(2,2)
8449               vv(2)=pizda(1,2)+pizda(2,1)
8450               derx(lll,kkk,iii)=derx(lll,kkk,iii)
8451      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
8452      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8453             enddo
8454           enddo
8455         enddo
8456 cd        goto 1112
8457 C Contribution from graph IV
8458 cd1110    continue
8459         call transpose2(EE(1,1,itl),auxmat(1,1))
8460         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8461         vv(1)=pizda(1,1)+pizda(2,2)
8462         vv(2)=pizda(2,1)-pizda(1,2)
8463         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
8464      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
8465 C Explicit gradient in virtual-dihedral angles.
8466         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8467      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
8468         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8469         vv(1)=pizda(1,1)+pizda(2,2)
8470         vv(2)=pizda(2,1)-pizda(1,2)
8471         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8472      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
8473      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
8474 C Cartesian gradient
8475         do iii=1,2
8476           do kkk=1,5
8477             do lll=1,3
8478               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8479      &          pizda(1,1))
8480               vv(1)=pizda(1,1)+pizda(2,2)
8481               vv(2)=pizda(2,1)-pizda(1,2)
8482               derx(lll,kkk,iii)=derx(lll,kkk,iii)
8483      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
8484      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
8485             enddo
8486           enddo
8487         enddo
8488       else
8489 C Antiparallel orientation
8490 C Contribution from graph III
8491 c        goto 1110
8492         call transpose2(EUg(1,1,j),auxmat(1,1))
8493         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8494         vv(1)=pizda(1,1)-pizda(2,2)
8495         vv(2)=pizda(1,2)+pizda(2,1)
8496         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
8497      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8498 C Explicit gradient in virtual-dihedral angles.
8499         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8500      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
8501      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
8502         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8503         vv(1)=pizda(1,1)-pizda(2,2)
8504         vv(2)=pizda(1,2)+pizda(2,1)
8505         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8506      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
8507      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8508         call transpose2(EUgder(1,1,j),auxmat1(1,1))
8509         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8510         vv(1)=pizda(1,1)-pizda(2,2)
8511         vv(2)=pizda(1,2)+pizda(2,1)
8512         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8513      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
8514      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8515 C Cartesian gradient
8516         do iii=1,2
8517           do kkk=1,5
8518             do lll=1,3
8519               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8520      &          pizda(1,1))
8521               vv(1)=pizda(1,1)-pizda(2,2)
8522               vv(2)=pizda(1,2)+pizda(2,1)
8523               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8524      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
8525      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8526             enddo
8527           enddo
8528         enddo
8529 cd        goto 1112
8530 C Contribution from graph IV
8531 1110    continue
8532         call transpose2(EE(1,1,itj),auxmat(1,1))
8533         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8534         vv(1)=pizda(1,1)+pizda(2,2)
8535         vv(2)=pizda(2,1)-pizda(1,2)
8536         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
8537      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
8538 C Explicit gradient in virtual-dihedral angles.
8539         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8540      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
8541         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8542         vv(1)=pizda(1,1)+pizda(2,2)
8543         vv(2)=pizda(2,1)-pizda(1,2)
8544         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8545      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
8546      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
8547 C Cartesian gradient
8548         do iii=1,2
8549           do kkk=1,5
8550             do lll=1,3
8551               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8552      &          pizda(1,1))
8553               vv(1)=pizda(1,1)+pizda(2,2)
8554               vv(2)=pizda(2,1)-pizda(1,2)
8555               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8556      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
8557      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
8558             enddo
8559           enddo
8560         enddo
8561       endif
8562 1112  continue
8563       eel5=eello5_1+eello5_2+eello5_3+eello5_4
8564 cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
8565 cd        write (2,*) 'ijkl',i,j,k,l
8566 cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
8567 cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
8568 cd      endif
8569 cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
8570 cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
8571 cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
8572 cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
8573       if (j.lt.nres-1) then
8574         j1=j+1
8575         j2=j-1
8576       else
8577         j1=j-1
8578         j2=j-2
8579       endif
8580       if (l.lt.nres-1) then
8581         l1=l+1
8582         l2=l-1
8583       else
8584         l1=l-1
8585         l2=l-2
8586       endif
8587 cd      eij=1.0d0
8588 cd      ekl=1.0d0
8589 cd      ekont=1.0d0
8590 cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
8591 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
8592 C        summed up outside the subrouine as for the other subroutines
8593 C        handling long-range interactions. The old code is commented out
8594 C        with "cgrad" to keep track of changes.
8595       do ll=1,3
8596 cgrad        ggg1(ll)=eel5*g_contij(ll,1)
8597 cgrad        ggg2(ll)=eel5*g_contij(ll,2)
8598         gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
8599         gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
8600 c        write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
8601 c     &   "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
8602 c     &   derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
8603 c     &   derx(ll,4,2),derx(ll,5,2)," ekont",ekont
8604 c        write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
8605 c     &   "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
8606 c     &   gradcorr5ij,
8607 c     &   k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
8608 cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
8609 cgrad        ghalf=0.5d0*ggg1(ll)
8610 cd        ghalf=0.0d0
8611         gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
8612         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
8613         gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
8614         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
8615         gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
8616         gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
8617 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
8618 cgrad        ghalf=0.5d0*ggg2(ll)
8619 cd        ghalf=0.0d0
8620         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
8621         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
8622         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
8623         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
8624         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
8625         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
8626       enddo
8627 cd      goto 1112
8628 cgrad      do m=i+1,j-1
8629 cgrad        do ll=1,3
8630 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
8631 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
8632 cgrad        enddo
8633 cgrad      enddo
8634 cgrad      do m=k+1,l-1
8635 cgrad        do ll=1,3
8636 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
8637 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
8638 cgrad        enddo
8639 cgrad      enddo
8640 c1112  continue
8641 cgrad      do m=i+2,j2
8642 cgrad        do ll=1,3
8643 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
8644 cgrad        enddo
8645 cgrad      enddo
8646 cgrad      do m=k+2,l2
8647 cgrad        do ll=1,3
8648 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
8649 cgrad        enddo
8650 cgrad      enddo
8651 cd      do iii=1,nres-3
8652 cd        write (2,*) iii,g_corr5_loc(iii)
8653 cd      enddo
8654       eello5=ekont*eel5
8655 cd      write (2,*) 'ekont',ekont
8656 cd      write (iout,*) 'eello5',ekont*eel5
8657       return
8658       end
8659 c--------------------------------------------------------------------------
8660       double precision function eello6(i,j,k,l,jj,kk)
8661       implicit real*8 (a-h,o-z)
8662       include 'DIMENSIONS'
8663       include 'COMMON.IOUNITS'
8664       include 'COMMON.CHAIN'
8665       include 'COMMON.DERIV'
8666       include 'COMMON.INTERACT'
8667       include 'COMMON.CONTACTS'
8668       include 'COMMON.TORSION'
8669       include 'COMMON.VAR'
8670       include 'COMMON.GEO'
8671       include 'COMMON.FFIELD'
8672       double precision ggg1(3),ggg2(3)
8673 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8674 cd        eello6=0.0d0
8675 cd        return
8676 cd      endif
8677 cd      write (iout,*)
8678 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
8679 cd     &   ' and',k,l
8680       eello6_1=0.0d0
8681       eello6_2=0.0d0
8682       eello6_3=0.0d0
8683       eello6_4=0.0d0
8684       eello6_5=0.0d0
8685       eello6_6=0.0d0
8686 cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8687 cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8688       do iii=1,2
8689         do kkk=1,5
8690           do lll=1,3
8691             derx(lll,kkk,iii)=0.0d0
8692           enddo
8693         enddo
8694       enddo
8695 cd      eij=facont_hb(jj,i)
8696 cd      ekl=facont_hb(kk,k)
8697 cd      ekont=eij*ekl
8698 cd      eij=1.0d0
8699 cd      ekl=1.0d0
8700 cd      ekont=1.0d0
8701       if (l.eq.j+1) then
8702         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8703         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8704         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8705         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8706         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8707         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8708       else
8709         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8710         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8711         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8712         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8713         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8714           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8715         else
8716           eello6_5=0.0d0
8717         endif
8718         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8719       endif
8720 C If turn contributions are considered, they will be handled separately.
8721       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8722 cd      write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8723 cd      write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8724 cd      write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8725 cd      write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8726 cd      write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8727 cd      write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8728 cd      goto 1112
8729       if (j.lt.nres-1) then
8730         j1=j+1
8731         j2=j-1
8732       else
8733         j1=j-1
8734         j2=j-2
8735       endif
8736       if (l.lt.nres-1) then
8737         l1=l+1
8738         l2=l-1
8739       else
8740         l1=l-1
8741         l2=l-2
8742       endif
8743       do ll=1,3
8744 cgrad        ggg1(ll)=eel6*g_contij(ll,1)
8745 cgrad        ggg2(ll)=eel6*g_contij(ll,2)
8746 cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8747 cgrad        ghalf=0.5d0*ggg1(ll)
8748 cd        ghalf=0.0d0
8749         gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8750         gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8751         gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8752         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8753         gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8754         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8755         gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8756         gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8757 cgrad        ghalf=0.5d0*ggg2(ll)
8758 cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8759 cd        ghalf=0.0d0
8760         gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8761         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8762         gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8763         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8764         gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8765         gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8766       enddo
8767 cd      goto 1112
8768 cgrad      do m=i+1,j-1
8769 cgrad        do ll=1,3
8770 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8771 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8772 cgrad        enddo
8773 cgrad      enddo
8774 cgrad      do m=k+1,l-1
8775 cgrad        do ll=1,3
8776 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8777 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8778 cgrad        enddo
8779 cgrad      enddo
8780 cgrad1112  continue
8781 cgrad      do m=i+2,j2
8782 cgrad        do ll=1,3
8783 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8784 cgrad        enddo
8785 cgrad      enddo
8786 cgrad      do m=k+2,l2
8787 cgrad        do ll=1,3
8788 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8789 cgrad        enddo
8790 cgrad      enddo
8791 cd      do iii=1,nres-3
8792 cd        write (2,*) iii,g_corr6_loc(iii)
8793 cd      enddo
8794       eello6=ekont*eel6
8795 cd      write (2,*) 'ekont',ekont
8796 cd      write (iout,*) 'eello6',ekont*eel6
8797       return
8798       end
8799 c--------------------------------------------------------------------------
8800       double precision function eello6_graph1(i,j,k,l,imat,swap)
8801       implicit real*8 (a-h,o-z)
8802       include 'DIMENSIONS'
8803       include 'COMMON.IOUNITS'
8804       include 'COMMON.CHAIN'
8805       include 'COMMON.DERIV'
8806       include 'COMMON.INTERACT'
8807       include 'COMMON.CONTACTS'
8808       include 'COMMON.TORSION'
8809       include 'COMMON.VAR'
8810       include 'COMMON.GEO'
8811       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8812       logical swap
8813       logical lprn
8814       common /kutas/ lprn
8815 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8816 C
8817 C      Parallel       Antiparallel
8818 C
8819 C          o             o
8820 C         /l\           /j\
8821 C        /   \         /   \
8822 C       /| o |         | o |\
8823 C     \ j|/k\|  /   \  |/k\|l /
8824 C      \ /   \ /     \ /   \ /
8825 C       o     o       o     o
8826 C       i             i
8827 C
8828 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8829       itk=itortyp(itype(k))
8830       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8831       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8832       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8833       call transpose2(EUgC(1,1,k),auxmat(1,1))
8834       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8835       vv1(1)=pizda1(1,1)-pizda1(2,2)
8836       vv1(2)=pizda1(1,2)+pizda1(2,1)
8837       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8838       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8839       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8840       s5=scalar2(vv(1),Dtobr2(1,i))
8841 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8842       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8843       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8844      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8845      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8846      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8847      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8848      & +scalar2(vv(1),Dtobr2der(1,i)))
8849       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8850       vv1(1)=pizda1(1,1)-pizda1(2,2)
8851       vv1(2)=pizda1(1,2)+pizda1(2,1)
8852       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8853       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8854       if (l.eq.j+1) then
8855         g_corr6_loc(l-1)=g_corr6_loc(l-1)
8856      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8857      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8858      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8859      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8860       else
8861         g_corr6_loc(j-1)=g_corr6_loc(j-1)
8862      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8863      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8864      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8865      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8866       endif
8867       call transpose2(EUgCder(1,1,k),auxmat(1,1))
8868       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8869       vv1(1)=pizda1(1,1)-pizda1(2,2)
8870       vv1(2)=pizda1(1,2)+pizda1(2,1)
8871       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8872      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8873      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8874      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8875       do iii=1,2
8876         if (swap) then
8877           ind=3-iii
8878         else
8879           ind=iii
8880         endif
8881         do kkk=1,5
8882           do lll=1,3
8883             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8884             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8885             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8886             call transpose2(EUgC(1,1,k),auxmat(1,1))
8887             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8888      &        pizda1(1,1))
8889             vv1(1)=pizda1(1,1)-pizda1(2,2)
8890             vv1(2)=pizda1(1,2)+pizda1(2,1)
8891             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8892             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8893      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8894             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8895      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8896             s5=scalar2(vv(1),Dtobr2(1,i))
8897             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8898           enddo
8899         enddo
8900       enddo
8901       return
8902       end
8903 c----------------------------------------------------------------------------
8904       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8905       implicit real*8 (a-h,o-z)
8906       include 'DIMENSIONS'
8907       include 'COMMON.IOUNITS'
8908       include 'COMMON.CHAIN'
8909       include 'COMMON.DERIV'
8910       include 'COMMON.INTERACT'
8911       include 'COMMON.CONTACTS'
8912       include 'COMMON.TORSION'
8913       include 'COMMON.VAR'
8914       include 'COMMON.GEO'
8915       logical swap
8916       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8917      & auxvec1(2),auxvec2(2),auxmat1(2,2)
8918       logical lprn
8919       common /kutas/ lprn
8920 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8921 C                                                                              C
8922 C      Parallel       Antiparallel                                             C
8923 C                                                                              C
8924 C          o             o                                                     C
8925 C     \   /l\           /j\   /                                                C
8926 C      \ /   \         /   \ /                                                 C
8927 C       o| o |         | o |o                                                  C
8928 C     \ j|/k\|      \  |/k\|l                                                  C
8929 C      \ /   \       \ /   \                                                   C
8930 C       o             o                                                        C
8931 C       i             i                                                        C
8932 C                                                                              C
8933 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8934 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8935 C AL 7/4/01 s1 would occur in the sixth-order moment,
8936 C           but not in a cluster cumulant
8937 #ifdef MOMENT
8938       s1=dip(1,jj,i)*dip(1,kk,k)
8939 #endif
8940       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8941       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8942       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8943       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8944       call transpose2(EUg(1,1,k),auxmat(1,1))
8945       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8946       vv(1)=pizda(1,1)-pizda(2,2)
8947       vv(2)=pizda(1,2)+pizda(2,1)
8948       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8949 cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8950 #ifdef MOMENT
8951       eello6_graph2=-(s1+s2+s3+s4)
8952 #else
8953       eello6_graph2=-(s2+s3+s4)
8954 #endif
8955 c      eello6_graph2=-s3
8956 C Derivatives in gamma(i-1)
8957       if (i.gt.1) then
8958 #ifdef MOMENT
8959         s1=dipderg(1,jj,i)*dip(1,kk,k)
8960 #endif
8961         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8962         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8963         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8964         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8965 #ifdef MOMENT
8966         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8967 #else
8968         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8969 #endif
8970 c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8971       endif
8972 C Derivatives in gamma(k-1)
8973 #ifdef MOMENT
8974       s1=dip(1,jj,i)*dipderg(1,kk,k)
8975 #endif
8976       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8977       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8978       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8979       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8980       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8981       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8982       vv(1)=pizda(1,1)-pizda(2,2)
8983       vv(2)=pizda(1,2)+pizda(2,1)
8984       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8985 #ifdef MOMENT
8986       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8987 #else
8988       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8989 #endif
8990 c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8991 C Derivatives in gamma(j-1) or gamma(l-1)
8992       if (j.gt.1) then
8993 #ifdef MOMENT
8994         s1=dipderg(3,jj,i)*dip(1,kk,k)
8995 #endif
8996         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8997         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8998         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8999         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
9000         vv(1)=pizda(1,1)-pizda(2,2)
9001         vv(2)=pizda(1,2)+pizda(2,1)
9002         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9003 #ifdef MOMENT
9004         if (swap) then
9005           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9006         else
9007           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9008         endif
9009 #endif
9010         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
9011 c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
9012       endif
9013 C Derivatives in gamma(l-1) or gamma(j-1)
9014       if (l.gt.1) then
9015 #ifdef MOMENT
9016         s1=dip(1,jj,i)*dipderg(3,kk,k)
9017 #endif
9018         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
9019         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9020         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
9021         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9022         call matmat2(ADtEA1derg(1,1,2,1),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(j-1)=g_corr6_loc(j-1)-ekont*s1
9029         else
9030           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9031         endif
9032 #endif
9033         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
9034 c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
9035       endif
9036 C Cartesian derivatives.
9037       if (lprn) then
9038         write (2,*) 'In eello6_graph2'
9039         do iii=1,2
9040           write (2,*) 'iii=',iii
9041           do kkk=1,5
9042             write (2,*) 'kkk=',kkk
9043             do jjj=1,2
9044               write (2,'(3(2f10.5),5x)')
9045      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
9046             enddo
9047           enddo
9048         enddo
9049       endif
9050       do iii=1,2
9051         do kkk=1,5
9052           do lll=1,3
9053 #ifdef MOMENT
9054             if (iii.eq.1) then
9055               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
9056             else
9057               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
9058             endif
9059 #endif
9060             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
9061      &        auxvec(1))
9062             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
9063             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
9064      &        auxvec(1))
9065             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
9066             call transpose2(EUg(1,1,k),auxmat(1,1))
9067             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
9068      &        pizda(1,1))
9069             vv(1)=pizda(1,1)-pizda(2,2)
9070             vv(2)=pizda(1,2)+pizda(2,1)
9071             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9072 cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
9073 #ifdef MOMENT
9074             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9075 #else
9076             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9077 #endif
9078             if (swap) then
9079               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9080             else
9081               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9082             endif
9083           enddo
9084         enddo
9085       enddo
9086       return
9087       end
9088 c----------------------------------------------------------------------------
9089       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
9090       implicit real*8 (a-h,o-z)
9091       include 'DIMENSIONS'
9092       include 'COMMON.IOUNITS'
9093       include 'COMMON.CHAIN'
9094       include 'COMMON.DERIV'
9095       include 'COMMON.INTERACT'
9096       include 'COMMON.CONTACTS'
9097       include 'COMMON.TORSION'
9098       include 'COMMON.VAR'
9099       include 'COMMON.GEO'
9100       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
9101       logical swap
9102 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9103 C                                                                              C
9104 C      Parallel       Antiparallel                                             C
9105 C                                                                              C
9106 C          o             o                                                     C
9107 C         /l\   /   \   /j\                                                    C
9108 C        /   \ /     \ /   \                                                   C
9109 C       /| o |o       o| o |\                                                  C
9110 C       j|/k\|  /      |/k\|l /                                                C
9111 C        /   \ /       /   \ /                                                 C
9112 C       /     o       /     o                                                  C
9113 C       i             i                                                        C
9114 C                                                                              C
9115 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9116 C
9117 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9118 C           energy moment and not to the cluster cumulant.
9119       iti=itortyp(itype(i))
9120       if (j.lt.nres-1) then
9121         itj1=itortyp(itype(j+1))
9122       else
9123         itj1=ntortyp+1
9124       endif
9125       itk=itortyp(itype(k))
9126       itk1=itortyp(itype(k+1))
9127       if (l.lt.nres-1) then
9128         itl1=itortyp(itype(l+1))
9129       else
9130         itl1=ntortyp+1
9131       endif
9132 #ifdef MOMENT
9133       s1=dip(4,jj,i)*dip(4,kk,k)
9134 #endif
9135       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
9136       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9137       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
9138       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9139       call transpose2(EE(1,1,itk),auxmat(1,1))
9140       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
9141       vv(1)=pizda(1,1)+pizda(2,2)
9142       vv(2)=pizda(2,1)-pizda(1,2)
9143       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9144 cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
9145 cd     & "sum",-(s2+s3+s4)
9146 #ifdef MOMENT
9147       eello6_graph3=-(s1+s2+s3+s4)
9148 #else
9149       eello6_graph3=-(s2+s3+s4)
9150 #endif
9151 c      eello6_graph3=-s4
9152 C Derivatives in gamma(k-1)
9153       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
9154       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9155       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
9156       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
9157 C Derivatives in gamma(l-1)
9158       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
9159       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9160       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
9161       vv(1)=pizda(1,1)+pizda(2,2)
9162       vv(2)=pizda(2,1)-pizda(1,2)
9163       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9164       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9165 C Cartesian derivatives.
9166       do iii=1,2
9167         do kkk=1,5
9168           do lll=1,3
9169 #ifdef MOMENT
9170             if (iii.eq.1) then
9171               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
9172             else
9173               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
9174             endif
9175 #endif
9176             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
9177      &        auxvec(1))
9178             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9179             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
9180      &        auxvec(1))
9181             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9182             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
9183      &        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 #ifdef MOMENT
9188             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9189 #else
9190             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9191 #endif
9192             if (swap) then
9193               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9194             else
9195               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9196             endif
9197 c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
9198           enddo
9199         enddo
9200       enddo
9201       return
9202       end
9203 c----------------------------------------------------------------------------
9204       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
9205       implicit real*8 (a-h,o-z)
9206       include 'DIMENSIONS'
9207       include 'COMMON.IOUNITS'
9208       include 'COMMON.CHAIN'
9209       include 'COMMON.DERIV'
9210       include 'COMMON.INTERACT'
9211       include 'COMMON.CONTACTS'
9212       include 'COMMON.TORSION'
9213       include 'COMMON.VAR'
9214       include 'COMMON.GEO'
9215       include 'COMMON.FFIELD'
9216       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
9217      & auxvec1(2),auxmat1(2,2)
9218       logical swap
9219 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9220 C                                                                              C
9221 C      Parallel       Antiparallel                                             C
9222 C                                                                              C
9223 C          o             o                                                     C
9224 C         /l\   /   \   /j\                                                    C
9225 C        /   \ /     \ /   \                                                   C
9226 C       /| o |o       o| o |\                                                  C
9227 C     \ j|/k\|      \  |/k\|l                                                  C
9228 C      \ /   \       \ /   \                                                   C
9229 C       o     \       o     \                                                  C
9230 C       i             i                                                        C
9231 C                                                                              C
9232 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9233 C
9234 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9235 C           energy moment and not to the cluster cumulant.
9236 cd      write (2,*) 'eello_graph4: wturn6',wturn6
9237       iti=itortyp(itype(i))
9238       itj=itortyp(itype(j))
9239       if (j.lt.nres-1) then
9240         itj1=itortyp(itype(j+1))
9241       else
9242         itj1=ntortyp+1
9243       endif
9244       itk=itortyp(itype(k))
9245       if (k.lt.nres-1) then
9246         itk1=itortyp(itype(k+1))
9247       else
9248         itk1=ntortyp+1
9249       endif
9250       itl=itortyp(itype(l))
9251       if (l.lt.nres-1) then
9252         itl1=itortyp(itype(l+1))
9253       else
9254         itl1=ntortyp+1
9255       endif
9256 cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
9257 cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
9258 cd     & ' itl',itl,' itl1',itl1
9259 #ifdef MOMENT
9260       if (imat.eq.1) then
9261         s1=dip(3,jj,i)*dip(3,kk,k)
9262       else
9263         s1=dip(2,jj,j)*dip(2,kk,l)
9264       endif
9265 #endif
9266       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
9267       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9268       if (j.eq.l+1) then
9269         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
9270         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9271       else
9272         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
9273         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9274       endif
9275       call transpose2(EUg(1,1,k),auxmat(1,1))
9276       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
9277       vv(1)=pizda(1,1)-pizda(2,2)
9278       vv(2)=pizda(2,1)+pizda(1,2)
9279       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9280 cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
9281 #ifdef MOMENT
9282       eello6_graph4=-(s1+s2+s3+s4)
9283 #else
9284       eello6_graph4=-(s2+s3+s4)
9285 #endif
9286 C Derivatives in gamma(i-1)
9287       if (i.gt.1) then
9288 #ifdef MOMENT
9289         if (imat.eq.1) then
9290           s1=dipderg(2,jj,i)*dip(3,kk,k)
9291         else
9292           s1=dipderg(4,jj,j)*dip(2,kk,l)
9293         endif
9294 #endif
9295         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
9296         if (j.eq.l+1) then
9297           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
9298           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9299         else
9300           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
9301           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9302         endif
9303         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
9304         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9305 cd          write (2,*) 'turn6 derivatives'
9306 #ifdef MOMENT
9307           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
9308 #else
9309           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
9310 #endif
9311         else
9312 #ifdef MOMENT
9313           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
9314 #else
9315           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
9316 #endif
9317         endif
9318       endif
9319 C Derivatives in gamma(k-1)
9320 #ifdef MOMENT
9321       if (imat.eq.1) then
9322         s1=dip(3,jj,i)*dipderg(2,kk,k)
9323       else
9324         s1=dip(2,jj,j)*dipderg(4,kk,l)
9325       endif
9326 #endif
9327       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
9328       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
9329       if (j.eq.l+1) then
9330         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
9331         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9332       else
9333         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
9334         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9335       endif
9336       call transpose2(EUgder(1,1,k),auxmat1(1,1))
9337       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
9338       vv(1)=pizda(1,1)-pizda(2,2)
9339       vv(2)=pizda(2,1)+pizda(1,2)
9340       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9341       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9342 #ifdef MOMENT
9343         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
9344 #else
9345         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
9346 #endif
9347       else
9348 #ifdef MOMENT
9349         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9350 #else
9351         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9352 #endif
9353       endif
9354 C Derivatives in gamma(j-1) or gamma(l-1)
9355       if (l.eq.j+1 .and. l.gt.1) then
9356         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9357         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9358         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9359         vv(1)=pizda(1,1)-pizda(2,2)
9360         vv(2)=pizda(2,1)+pizda(1,2)
9361         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9362         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9363       else if (j.gt.1) then
9364         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9365         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9366         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9367         vv(1)=pizda(1,1)-pizda(2,2)
9368         vv(2)=pizda(2,1)+pizda(1,2)
9369         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9370         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9371           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
9372         else
9373           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
9374         endif
9375       endif
9376 C Cartesian derivatives.
9377       do iii=1,2
9378         do kkk=1,5
9379           do lll=1,3
9380 #ifdef MOMENT
9381             if (iii.eq.1) then
9382               if (imat.eq.1) then
9383                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
9384               else
9385                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
9386               endif
9387             else
9388               if (imat.eq.1) then
9389                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
9390               else
9391                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
9392               endif
9393             endif
9394 #endif
9395             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
9396      &        auxvec(1))
9397             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9398             if (j.eq.l+1) then
9399               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9400      &          b1(1,itj1),auxvec(1))
9401               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
9402             else
9403               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9404      &          b1(1,itl1),auxvec(1))
9405               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
9406             endif
9407             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
9408      &        pizda(1,1))
9409             vv(1)=pizda(1,1)-pizda(2,2)
9410             vv(2)=pizda(2,1)+pizda(1,2)
9411             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9412             if (swap) then
9413               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9414 #ifdef MOMENT
9415                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9416      &             -(s1+s2+s4)
9417 #else
9418                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9419      &             -(s2+s4)
9420 #endif
9421                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
9422               else
9423 #ifdef MOMENT
9424                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
9425 #else
9426                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
9427 #endif
9428                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9429               endif
9430             else
9431 #ifdef MOMENT
9432               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9433 #else
9434               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9435 #endif
9436               if (l.eq.j+1) then
9437                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9438               else
9439                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9440               endif
9441             endif
9442           enddo
9443         enddo
9444       enddo
9445       return
9446       end
9447 c----------------------------------------------------------------------------
9448       double precision function eello_turn6(i,jj,kk)
9449       implicit real*8 (a-h,o-z)
9450       include 'DIMENSIONS'
9451       include 'COMMON.IOUNITS'
9452       include 'COMMON.CHAIN'
9453       include 'COMMON.DERIV'
9454       include 'COMMON.INTERACT'
9455       include 'COMMON.CONTACTS'
9456       include 'COMMON.TORSION'
9457       include 'COMMON.VAR'
9458       include 'COMMON.GEO'
9459       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
9460      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
9461      &  ggg1(3),ggg2(3)
9462       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
9463      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
9464 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
9465 C           the respective energy moment and not to the cluster cumulant.
9466       s1=0.0d0
9467       s8=0.0d0
9468       s13=0.0d0
9469 c
9470       eello_turn6=0.0d0
9471       j=i+4
9472       k=i+1
9473       l=i+3
9474       iti=itortyp(itype(i))
9475       itk=itortyp(itype(k))
9476       itk1=itortyp(itype(k+1))
9477       itl=itortyp(itype(l))
9478       itj=itortyp(itype(j))
9479 cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
9480 cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
9481 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
9482 cd        eello6=0.0d0
9483 cd        return
9484 cd      endif
9485 cd      write (iout,*)
9486 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
9487 cd     &   ' and',k,l
9488 cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
9489       do iii=1,2
9490         do kkk=1,5
9491           do lll=1,3
9492             derx_turn(lll,kkk,iii)=0.0d0
9493           enddo
9494         enddo
9495       enddo
9496 cd      eij=1.0d0
9497 cd      ekl=1.0d0
9498 cd      ekont=1.0d0
9499       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
9500 cd      eello6_5=0.0d0
9501 cd      write (2,*) 'eello6_5',eello6_5
9502 #ifdef MOMENT
9503       call transpose2(AEA(1,1,1),auxmat(1,1))
9504       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
9505       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
9506       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
9507 #endif
9508       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9509       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
9510       s2 = scalar2(b1(1,itk),vtemp1(1))
9511 #ifdef MOMENT
9512       call transpose2(AEA(1,1,2),atemp(1,1))
9513       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
9514       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
9515       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9516 #endif
9517       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
9518       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
9519       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
9520 #ifdef MOMENT
9521       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
9522       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
9523       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
9524       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
9525       ss13 = scalar2(b1(1,itk),vtemp4(1))
9526       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
9527 #endif
9528 c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
9529 c      s1=0.0d0
9530 c      s2=0.0d0
9531 c      s8=0.0d0
9532 c      s12=0.0d0
9533 c      s13=0.0d0
9534       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
9535 C Derivatives in gamma(i+2)
9536       s1d =0.0d0
9537       s8d =0.0d0
9538 #ifdef MOMENT
9539       call transpose2(AEA(1,1,1),auxmatd(1,1))
9540       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9541       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9542       call transpose2(AEAderg(1,1,2),atempd(1,1))
9543       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9544       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9545 #endif
9546       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
9547       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9548       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9549 c      s1d=0.0d0
9550 c      s2d=0.0d0
9551 c      s8d=0.0d0
9552 c      s12d=0.0d0
9553 c      s13d=0.0d0
9554       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
9555 C Derivatives in gamma(i+3)
9556 #ifdef MOMENT
9557       call transpose2(AEA(1,1,1),auxmatd(1,1))
9558       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9559       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
9560       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
9561 #endif
9562       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
9563       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
9564       s2d = scalar2(b1(1,itk),vtemp1d(1))
9565 #ifdef MOMENT
9566       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
9567       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
9568 #endif
9569       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
9570 #ifdef MOMENT
9571       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
9572       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9573       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9574 #endif
9575 c      s1d=0.0d0
9576 c      s2d=0.0d0
9577 c      s8d=0.0d0
9578 c      s12d=0.0d0
9579 c      s13d=0.0d0
9580 #ifdef MOMENT
9581       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9582      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9583 #else
9584       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9585      &               -0.5d0*ekont*(s2d+s12d)
9586 #endif
9587 C Derivatives in gamma(i+4)
9588       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
9589       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9590       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9591 #ifdef MOMENT
9592       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
9593       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
9594       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9595 #endif
9596 c      s1d=0.0d0
9597 c      s2d=0.0d0
9598 c      s8d=0.0d0
9599 C      s12d=0.0d0
9600 c      s13d=0.0d0
9601 #ifdef MOMENT
9602       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
9603 #else
9604       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
9605 #endif
9606 C Derivatives in gamma(i+5)
9607 #ifdef MOMENT
9608       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
9609       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9610       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9611 #endif
9612       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
9613       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
9614       s2d = scalar2(b1(1,itk),vtemp1d(1))
9615 #ifdef MOMENT
9616       call transpose2(AEA(1,1,2),atempd(1,1))
9617       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
9618       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9619 #endif
9620       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
9621       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9622 #ifdef MOMENT
9623       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
9624       ss13d = scalar2(b1(1,itk),vtemp4d(1))
9625       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9626 #endif
9627 c      s1d=0.0d0
9628 c      s2d=0.0d0
9629 c      s8d=0.0d0
9630 c      s12d=0.0d0
9631 c      s13d=0.0d0
9632 #ifdef MOMENT
9633       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9634      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9635 #else
9636       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9637      &               -0.5d0*ekont*(s2d+s12d)
9638 #endif
9639 C Cartesian derivatives
9640       do iii=1,2
9641         do kkk=1,5
9642           do lll=1,3
9643 #ifdef MOMENT
9644             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
9645             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9646             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9647 #endif
9648             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9649             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
9650      &          vtemp1d(1))
9651             s2d = scalar2(b1(1,itk),vtemp1d(1))
9652 #ifdef MOMENT
9653             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
9654             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9655             s8d = -(atempd(1,1)+atempd(2,2))*
9656      &           scalar2(cc(1,1,itl),vtemp2(1))
9657 #endif
9658             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
9659      &           auxmatd(1,1))
9660             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9661             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9662 c      s1d=0.0d0
9663 c      s2d=0.0d0
9664 c      s8d=0.0d0
9665 c      s12d=0.0d0
9666 c      s13d=0.0d0
9667 #ifdef MOMENT
9668             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9669      &        - 0.5d0*(s1d+s2d)
9670 #else
9671             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9672      &        - 0.5d0*s2d
9673 #endif
9674 #ifdef MOMENT
9675             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9676      &        - 0.5d0*(s8d+s12d)
9677 #else
9678             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9679      &        - 0.5d0*s12d
9680 #endif
9681           enddo
9682         enddo
9683       enddo
9684 #ifdef MOMENT
9685       do kkk=1,5
9686         do lll=1,3
9687           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9688      &      achuj_tempd(1,1))
9689           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9690           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9691           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9692           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9693           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9694      &      vtemp4d(1))
9695           ss13d = scalar2(b1(1,itk),vtemp4d(1))
9696           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9697           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9698         enddo
9699       enddo
9700 #endif
9701 cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9702 cd     &  16*eel_turn6_num
9703 cd      goto 1112
9704       if (j.lt.nres-1) then
9705         j1=j+1
9706         j2=j-1
9707       else
9708         j1=j-1
9709         j2=j-2
9710       endif
9711       if (l.lt.nres-1) then
9712         l1=l+1
9713         l2=l-1
9714       else
9715         l1=l-1
9716         l2=l-2
9717       endif
9718       do ll=1,3
9719 cgrad        ggg1(ll)=eel_turn6*g_contij(ll,1)
9720 cgrad        ggg2(ll)=eel_turn6*g_contij(ll,2)
9721 cgrad        ghalf=0.5d0*ggg1(ll)
9722 cd        ghalf=0.0d0
9723         gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9724         gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9725         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9726      &    +ekont*derx_turn(ll,2,1)
9727         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9728         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9729      &    +ekont*derx_turn(ll,4,1)
9730         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9731         gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9732         gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9733 cgrad        ghalf=0.5d0*ggg2(ll)
9734 cd        ghalf=0.0d0
9735         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9736      &    +ekont*derx_turn(ll,2,2)
9737         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9738         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9739      &    +ekont*derx_turn(ll,4,2)
9740         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9741         gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9742         gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9743       enddo
9744 cd      goto 1112
9745 cgrad      do m=i+1,j-1
9746 cgrad        do ll=1,3
9747 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9748 cgrad        enddo
9749 cgrad      enddo
9750 cgrad      do m=k+1,l-1
9751 cgrad        do ll=1,3
9752 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9753 cgrad        enddo
9754 cgrad      enddo
9755 cgrad1112  continue
9756 cgrad      do m=i+2,j2
9757 cgrad        do ll=1,3
9758 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9759 cgrad        enddo
9760 cgrad      enddo
9761 cgrad      do m=k+2,l2
9762 cgrad        do ll=1,3
9763 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9764 cgrad        enddo
9765 cgrad      enddo
9766 cd      do iii=1,nres-3
9767 cd        write (2,*) iii,g_corr6_loc(iii)
9768 cd      enddo
9769       eello_turn6=ekont*eel_turn6
9770 cd      write (2,*) 'ekont',ekont
9771 cd      write (2,*) 'eel_turn6',ekont*eel_turn6
9772       return
9773       end
9774
9775 C-----------------------------------------------------------------------------
9776       double precision function scalar(u,v)
9777 !DIR$ INLINEALWAYS scalar
9778 #ifndef OSF
9779 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9780 #endif
9781       implicit none
9782       double precision u(3),v(3)
9783 cd      double precision sc
9784 cd      integer i
9785 cd      sc=0.0d0
9786 cd      do i=1,3
9787 cd        sc=sc+u(i)*v(i)
9788 cd      enddo
9789 cd      scalar=sc
9790
9791       scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9792       return
9793       end
9794 crc-------------------------------------------------
9795       SUBROUTINE MATVEC2(A1,V1,V2)
9796 !DIR$ INLINEALWAYS MATVEC2
9797 #ifndef OSF
9798 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9799 #endif
9800       implicit real*8 (a-h,o-z)
9801       include 'DIMENSIONS'
9802       DIMENSION A1(2,2),V1(2),V2(2)
9803 c      DO 1 I=1,2
9804 c        VI=0.0
9805 c        DO 3 K=1,2
9806 c    3     VI=VI+A1(I,K)*V1(K)
9807 c        Vaux(I)=VI
9808 c    1 CONTINUE
9809
9810       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9811       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9812
9813       v2(1)=vaux1
9814       v2(2)=vaux2
9815       END
9816 C---------------------------------------
9817       SUBROUTINE MATMAT2(A1,A2,A3)
9818 #ifndef OSF
9819 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9820 #endif
9821       implicit real*8 (a-h,o-z)
9822       include 'DIMENSIONS'
9823       DIMENSION A1(2,2),A2(2,2),A3(2,2)
9824 c      DIMENSION AI3(2,2)
9825 c        DO  J=1,2
9826 c          A3IJ=0.0
9827 c          DO K=1,2
9828 c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
9829 c          enddo
9830 c          A3(I,J)=A3IJ
9831 c       enddo
9832 c      enddo
9833
9834       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9835       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9836       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9837       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9838
9839       A3(1,1)=AI3_11
9840       A3(2,1)=AI3_21
9841       A3(1,2)=AI3_12
9842       A3(2,2)=AI3_22
9843       END
9844
9845 c-------------------------------------------------------------------------
9846       double precision function scalar2(u,v)
9847 !DIR$ INLINEALWAYS scalar2
9848       implicit none
9849       double precision u(2),v(2)
9850       double precision sc
9851       integer i
9852       scalar2=u(1)*v(1)+u(2)*v(2)
9853       return
9854       end
9855
9856 C-----------------------------------------------------------------------------
9857
9858       subroutine transpose2(a,at)
9859 !DIR$ INLINEALWAYS transpose2
9860 #ifndef OSF
9861 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9862 #endif
9863       implicit none
9864       double precision a(2,2),at(2,2)
9865       at(1,1)=a(1,1)
9866       at(1,2)=a(2,1)
9867       at(2,1)=a(1,2)
9868       at(2,2)=a(2,2)
9869       return
9870       end
9871 c--------------------------------------------------------------------------
9872       subroutine transpose(n,a,at)
9873       implicit none
9874       integer n,i,j
9875       double precision a(n,n),at(n,n)
9876       do i=1,n
9877         do j=1,n
9878           at(j,i)=a(i,j)
9879         enddo
9880       enddo
9881       return
9882       end
9883 C---------------------------------------------------------------------------
9884       subroutine prodmat3(a1,a2,kk,transp,prod)
9885 !DIR$ INLINEALWAYS prodmat3
9886 #ifndef OSF
9887 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9888 #endif
9889       implicit none
9890       integer i,j
9891       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9892       logical transp
9893 crc      double precision auxmat(2,2),prod_(2,2)
9894
9895       if (transp) then
9896 crc        call transpose2(kk(1,1),auxmat(1,1))
9897 crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9898 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9899
9900            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9901      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9902            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9903      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9904            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9905      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9906            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9907      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9908
9909       else
9910 crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9911 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9912
9913            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9914      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9915            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9916      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9917            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9918      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9919            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9920      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9921
9922       endif
9923 c      call transpose2(a2(1,1),a2t(1,1))
9924
9925 crc      print *,transp
9926 crc      print *,((prod_(i,j),i=1,2),j=1,2)
9927 crc      print *,((prod(i,j),i=1,2),j=1,2)
9928
9929       return
9930       end
9931