source/unres/src_MD.org/energy_p_new_barrier.F.safe

   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 #ifndef DFA
  32       edfadis=0.0d0
  33       edfator=0.0d0
  34       edfanei=0.0d0
  35       edfabet=0.0d0
  36 #endif
  37       if (nfgtasks.gt.1) then
  38 #ifdef MPI
  39         time00=MPI_Wtime()
  40 #else
  41         time00=tcpu()
  42 #endif
  43 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
  44         if (fg_rank.eq.0) then
  45           call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
  46 c          print *,"Processor",myrank," BROADCAST iorder"
  47 C FG master sets up the WEIGHTS_ array which will be broadcast to the
  48 C FG slaves as WEIGHTS array.
  49           weights_(1)=wsc
  50           weights_(2)=wscp
  51           weights_(3)=welec
  52           weights_(4)=wcorr
  53           weights_(5)=wcorr5
  54           weights_(6)=wcorr6
  55           weights_(7)=wel_loc
  56           weights_(8)=wturn3
  57           weights_(9)=wturn4
  58           weights_(10)=wturn6
  59           weights_(11)=wang
  60           weights_(12)=wscloc
  61           weights_(13)=wtor
  62           weights_(14)=wtor_d
  63           weights_(15)=wstrain
  64           weights_(16)=wvdwpp
  65           weights_(17)=wbond
  66           weights_(18)=scal14
  67           weights_(21)=wsccor
  68           weights_(22)=wsct
  69 C FG Master broadcasts the WEIGHTS_ array
  70           call MPI_Bcast(weights_(1),n_ene,
  71      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  72         else
  73 C FG slaves receive the WEIGHTS array
  74           call MPI_Bcast(weights(1),n_ene,
  75      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  76           wsc=weights(1)
  77           wscp=weights(2)
  78           welec=weights(3)
  79           wcorr=weights(4)
  80           wcorr5=weights(5)
  81           wcorr6=weights(6)
  82           wel_loc=weights(7)
  83           wturn3=weights(8)
  84           wturn4=weights(9)
  85           wturn6=weights(10)
  86           wang=weights(11)
  87           wscloc=weights(12)
  88           wtor=weights(13)
  89           wtor_d=weights(14)
  90           wstrain=weights(15)
  91           wvdwpp=weights(16)
  92           wbond=weights(17)
  93           scal14=weights(18)
  94           wsccor=weights(21)
  95           wsct=weights(22)
  96         endif
  97         time_Bcast=time_Bcast+MPI_Wtime()-time00
  98         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
  99 c        call chainbuild_cart
 100       endif
 101 c      write(iout,*) 'Processor',myrank,' calling etotal ipot=',ipot
 102 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 103 #else
 104 c      if (modecalc.eq.12.or.modecalc.eq.14) then
 105 c        call int_from_cart1(.false.)
 106 c      endif
 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            distance(k)=odl(k,ii)-dij
6042 c          write (iout,*) "distance(",k,") =",distance(k)
6043 c
6044 c          For Gaussian-type Urestr
6045 c
6046            distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument
6047 c          write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii)
6048 c          write (iout,*) "distancek(",k,") =",distancek(k)
6049 c          distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
6050 c
6051 c          For Lorentzian-type Urestr
6052 c
6053            if (waga_dist.lt.0.0d0) then
6054               sigma_odlir(k,ii)=dsqrt(1/sigma_odl(k,ii))
6055               distancek(k)=distance(k)**2/(sigma_odlir(k,ii)*
6056      &                     (distance(k)**2+sigma_odlir(k,ii)**2))
6057            endif
6058          enddo
6059
6060          min_odl=minval(distancek)
6061 c        write (iout,* )"min_odl",min_odl
6062 #ifdef DEBUG
6063          write (iout,*) "ij dij",i,j,dij
6064          write (iout,*) "distance",(distance(k),k=1,constr_homology)
6065          write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
6066          write (iout,* )"min_odl",min_odl
6067 #endif
6068          odleg2=0.0d0
6069          do k=1,constr_homology
6070 c Nie wiem po co to liczycie jeszcze raz!
6071 c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
6072 c     &              (2*(sigma_odl(i,j,k))**2))
6073            if (waga_dist.ge.0.0d0) then
6074 c
6075 c          For Gaussian-type Urestr
6076 c
6077             godl(k)=dexp(-distancek(k)+min_odl)
6078             odleg2=odleg2+godl(k)
6079 c
6080 c          For Lorentzian-type Urestr
6081 c
6082            else
6083             odleg2=odleg2+distancek(k)
6084            endif
6085
6086 ccc       write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3,
6087 ccc     & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=",
6088 ccc     & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1),
6089 ccc     & "sigma_odl(i,j,k)=", sigma_odl(i,j,k)
6090
6091          enddo
6092 c        write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6093 c        write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6094 #ifdef DEBUG
6095          write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6096          write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6097 #endif
6098            if (waga_dist.ge.0.0d0) then
6099 c
6100 c          For Gaussian-type Urestr
6101 c
6102               odleg=odleg-dLOG(odleg2/constr_homology)+min_odl
6103 c
6104 c          For Lorentzian-type Urestr
6105 c
6106            else
6107               odleg=odleg+odleg2/constr_homology
6108            endif
6109 c
6110 c        write (iout,*) "odleg",odleg ! sum of -ln-s
6111 c Gradient
6112 c
6113 c          For Gaussian-type Urestr
6114 c
6115          if (waga_dist.ge.0.0d0) sum_godl=odleg2
6116          sum_sgodl=0.0d0
6117          do k=1,constr_homology
6118 c            godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6119 c     &           *waga_dist)+min_odl
6120 c          sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
6121 c
6122          if (waga_dist.ge.0.0d0) then
6123 c          For Gaussian-type Urestr
6124 c
6125            sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd
6126 c
6127 c          For Lorentzian-type Urestr
6128 c
6129          else
6130            sgodl=-2*sigma_odlir(k,ii)*(distance(k)/(distance(k)**2+
6131      &           sigma_odlir(k,ii)**2)**2)
6132          endif
6133            sum_sgodl=sum_sgodl+sgodl
6134
6135 c            sgodl2=sgodl2+sgodl
6136 c      write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1"
6137 c      write(iout,*) "constr_homology=",constr_homology
6138 c      write(iout,*) i, j, k, "TEST K"
6139          enddo
6140          if (waga_dist.ge.0.0d0) then
6141 c
6142 c          For Gaussian-type Urestr
6143 c
6144             grad_odl3=waga_homology(iset)*waga_dist
6145      &                *sum_sgodl/(sum_godl*dij)
6146 c
6147 c          For Lorentzian-type Urestr
6148 c
6149          else
6150 c Original grad expr modified by analogy w Gaussian-type Urestr grad
6151 c           grad_odl3=-waga_homology(iset)*waga_dist*sum_sgodl
6152             grad_odl3=-waga_homology(iset)*waga_dist*
6153      &                sum_sgodl/(constr_homology*dij)
6154          endif
6155 c
6156 c        grad_odl3=sum_sgodl/(sum_godl*dij)
6157
6158
6159 c      write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2"
6160 c      write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2),
6161 c     &              (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6162
6163 ccc      write(iout,*) godl, sgodl, grad_odl3
6164
6165 c          grad_odl=grad_odl+grad_odl3
6166
6167          do jik=1,3
6168             ggodl=grad_odl3*(c(jik,i)-c(jik,j))
6169 ccc      write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1))
6170 ccc      write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl,
6171 ccc     &              ghpbc(jik,i+1), ghpbc(jik,j+1)
6172             ghpbc(jik,i)=ghpbc(jik,i)+ggodl
6173             ghpbc(jik,j)=ghpbc(jik,j)-ggodl
6174 ccc      write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl,
6175 ccc     &              ghpbc(jik,i+1), ghpbc(jik,j+1)
6176 c         if (i.eq.25.and.j.eq.27) then
6177 c         write(iout,*) "jik",jik,"i",i,"j",j
6178 c         write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl
6179 c         write(iout,*) "grad_odl3",grad_odl3
6180 c         write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j)
6181 c         write(iout,*) "ggodl",ggodl
6182 c         write(iout,*) "ghpbc(",jik,i,")",
6183 c     &                 ghpbc(jik,i),"ghpbc(",jik,j,")",
6184 c     &                 ghpbc(jik,j)
6185 c         endif
6186          enddo
6187 ccc       write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=",
6188 ccc     & dLOG(odleg2),"-odleg=", -odleg
6189
6190       enddo ! ii-loop for dist
6191 #ifdef DEBUG
6192       write(iout,*) "------- dist restrs end -------"
6193 c     if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or.
6194 c    &     waga_d.eq.1.0d0) call sum_gradient
6195 #endif
6196 c Pseudo-energy and gradient from dihedral-angle restraints from
6197 c homology templates
6198 c      write (iout,*) "End of distance loop"
6199 c      call flush(iout)
6200       kat=0.0d0
6201 c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
6202 #ifdef DEBUG
6203       write(iout,*) "------- dih restrs start -------"
6204       do i=idihconstr_start_homo,idihconstr_end_homo
6205         write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg)
6206       enddo
6207 #endif
6208       do i=idihconstr_start_homo,idihconstr_end_homo
6209         kat2=0.0d0
6210 c        betai=beta(i,i+1,i+2,i+3)
6211         betai = phi(i+3)
6212 c       write (iout,*) "betai =",betai
6213         do k=1,constr_homology
6214           dih_diff(k)=pinorm(dih(k,i)-betai)
6215 c         write (iout,*) "dih_diff(",k,") =",dih_diff(k)
6216 c          if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
6217 c     &                                   -(6.28318-dih_diff(i,k))
6218 c          if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
6219 c     &                                   6.28318+dih_diff(i,k)
6220
6221           kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
6222 c         kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
6223           gdih(k)=dexp(kat3)
6224           kat2=kat2+gdih(k)
6225 c          write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
6226 c          write(*,*)""
6227         enddo
6228 c       write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
6229 c       write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
6230 #ifdef DEBUG
6231         write (iout,*) "i",i," betai",betai," kat2",kat2
6232         write (iout,*) "gdih",(gdih(k),k=1,constr_homology)
6233 #endif
6234         if (kat2.le.1.0d-14) cycle
6235         kat=kat-dLOG(kat2/constr_homology)
6236 c       write (iout,*) "kat",kat ! sum of -ln-s
6237
6238 ccc       write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=",
6239 ccc     & dLOG(kat2), "-kat=", -kat
6240
6241 c ----------------------------------------------------------------------
6242 c Gradient
6243 c ----------------------------------------------------------------------
6244
6245         sum_gdih=kat2
6246         sum_sgdih=0.0d0
6247         do k=1,constr_homology
6248           sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)  ! waga_angle rmvd
6249 c         sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
6250           sum_sgdih=sum_sgdih+sgdih
6251         enddo
6252 c       grad_dih3=sum_sgdih/sum_gdih
6253         grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
6254
6255 c      write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
6256 ccc      write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
6257 ccc     & gloc(nphi+i-3,icg)
6258         gloc(i,icg)=gloc(i,icg)+grad_dih3
6259 c        if (i.eq.25) then
6260 c        write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
6261 c        endif
6262 ccc      write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3,
6263 ccc     & gloc(nphi+i-3,icg)
6264
6265       enddo ! i-loop for dih
6266 #ifdef DEBUG
6267       write(iout,*) "------- dih restrs end -------"
6268 #endif
6269
6270 c Pseudo-energy and gradient for theta angle restraints from
6271 c homology templates
6272 c FP 01/15 - inserted from econstr_local_test.F, loop structure
6273 c adapted
6274
6275 c
6276 c     For constr_homology reference structures (FP)
6277 c
6278 c     Uconst_back_tot=0.0d0
6279       Eval=0.0d0
6280       Erot=0.0d0
6281 c     Econstr_back legacy
6282       do i=1,nres
6283 c     do i=ithet_start,ithet_end
6284        dutheta(i)=0.0d0
6285 c     enddo
6286 c     do i=loc_start,loc_end
6287         do j=1,3
6288           duscdiff(j,i)=0.0d0
6289           duscdiffx(j,i)=0.0d0
6290         enddo
6291       enddo
6292 c
6293 c     do iref=1,nref
6294 c     write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
6295 c     write (iout,*) "waga_theta",waga_theta
6296       if (waga_theta.gt.0.0d0) then
6297 #ifdef DEBUG
6298       write (iout,*) "usampl",usampl
6299       write(iout,*) "------- theta restrs start -------"
6300 c     do i=ithet_start,ithet_end
6301 c       write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg)
6302 c     enddo
6303 #endif
6304 c     write (iout,*) "maxres",maxres,"nres",nres
6305
6306       do i=ithet_start,ithet_end
6307 c
6308 c     do i=1,nfrag_back
6309 c       ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
6310 c
6311 c Deviation of theta angles wrt constr_homology ref structures
6312 c
6313         utheta_i=0.0d0 ! argument of Gaussian for single k
6314         gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6315 c       do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
6316 c       over residues in a fragment
6317 c       write (iout,*) "theta(",i,")=",theta(i)
6318         do k=1,constr_homology
6319 c
6320 c         dtheta_i=theta(j)-thetaref(j,iref)
6321 c         dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
6322           theta_diff(k)=thetatpl(k,i)-theta(i)
6323 c
6324           utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
6325 c         utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
6326           gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
6327           gutheta_i=gutheta_i+dexp(utheta_i)   ! Sum of Gaussians (pk)
6328 c         Gradient for single Gaussian restraint in subr Econstr_back
6329 c         dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
6330 c
6331         enddo
6332 c       write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps
6333 c       write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps
6334
6335 c
6336 c         Gradient for multiple Gaussian restraint
6337         sum_gtheta=gutheta_i
6338         sum_sgtheta=0.0d0
6339         do k=1,constr_homology
6340 c        New generalized expr for multiple Gaussian from Econstr_back
6341          sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd
6342 c
6343 c        sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
6344           sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
6345         enddo
6346 c       grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below
6347 c       grad_theta3=sum_sgtheta/sum_gtheta
6348 c
6349 c       Final value of gradient using same var as in Econstr_back
6350         gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
6351      &      +sum_sgtheta/sum_gtheta*waga_theta
6352      &               *waga_homology(iset)
6353 c        dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
6354 c     &               *waga_homology(iset)
6355 c       dutheta(i)=sum_sgtheta/sum_gtheta
6356 c
6357 c       Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
6358         Eval=Eval-dLOG(gutheta_i/constr_homology)
6359 c       write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps
6360 c       write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s
6361 c       Uconst_back=Uconst_back+utheta(i)
6362       enddo ! (i-loop for theta)
6363 #ifdef DEBUG
6364       write(iout,*) "------- theta restrs end -------"
6365 #endif
6366       endif
6367 c
6368 c Deviation of local SC geometry
6369 c
6370 c Separation of two i-loops (instructed by AL - 11/3/2014)
6371 c
6372 c     write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
6373 c     write (iout,*) "waga_d",waga_d
6374
6375 #ifdef DEBUG
6376       write(iout,*) "------- SC restrs start -------"
6377       write (iout,*) "Initial duscdiff,duscdiffx"
6378       do i=loc_start,loc_end
6379         write (iout,*) i,(duscdiff(jik,i),jik=1,3),
6380      &                 (duscdiffx(jik,i),jik=1,3)
6381       enddo
6382 #endif
6383       do i=loc_start,loc_end
6384         usc_diff_i=0.0d0 ! argument of Gaussian for single k
6385         guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6386 c       do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
6387 c       write(iout,*) "xxtab, yytab, zztab"
6388 c       write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
6389         do k=1,constr_homology
6390 c
6391           dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6392 c                                    Original sign inverted for calc of gradients (s. Econstr_back)
6393           dyy=-yytpl(k,i)+yytab(i) ! ibid y
6394           dzz=-zztpl(k,i)+zztab(i) ! ibid z
6395 c         write(iout,*) "dxx, dyy, dzz"
6396 c         write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6397 c
6398           usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i)  ! waga_d rmvd from Gaussian argument
6399 c         usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
6400 c         uscdiffk(k)=usc_diff(i)
6401           guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
6402           guscdiff(i)=guscdiff(i)+dexp(usc_diff_i)   !Sum of Gaussians (pk)
6403 c          write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
6404 c     &      xxref(j),yyref(j),zzref(j)
6405         enddo
6406 c
6407 c       Gradient
6408 c
6409 c       Generalized expression for multiple Gaussian acc to that for a single
6410 c       Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014)
6411 c
6412 c       Original implementation
6413 c       sum_guscdiff=guscdiff(i)
6414 c
6415 c       sum_sguscdiff=0.0d0
6416 c       do k=1,constr_homology
6417 c          sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d?
6418 c          sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff
6419 c          sum_sguscdiff=sum_sguscdiff+sguscdiff
6420 c       enddo
6421 c
6422 c       Implementation of new expressions for gradient (Jan. 2015)
6423 c
6424 c       grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !?
6425         do k=1,constr_homology
6426 c
6427 c       New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong
6428 c       before. Now the drivatives should be correct
6429 c
6430           dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6431 c                                  Original sign inverted for calc of gradients (s. Econstr_back)
6432           dyy=-yytpl(k,i)+yytab(i) ! ibid y
6433           dzz=-zztpl(k,i)+zztab(i) ! ibid z
6434 c
6435 c         New implementation
6436 c
6437           sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong!
6438      &                 sigma_d(k,i) ! for the grad wrt r'
6439 c         sum_sguscdiff=sum_sguscdiff+sum_guscdiff
6440 c
6441 c
6442 c        New implementation
6443          sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
6444          do jik=1,3
6445             duscdiff(jik,i-1)=duscdiff(jik,i-1)+
6446      &      sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
6447      &      dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i)
6448             duscdiff(jik,i)=duscdiff(jik,i)+
6449      &      sum_guscdiff*(dXX_Ctab(jik,i)*dxx+
6450      &      dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i)
6451             duscdiffx(jik,i)=duscdiffx(jik,i)+
6452      &      sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+
6453      &      dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i)
6454 c
6455 #ifdef DEBUG
6456              write(iout,*) "jik",jik,"i",i
6457              write(iout,*) "dxx, dyy, dzz"
6458              write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6459              write(iout,*) "guscdiff2(",k,")",guscdiff2(k)
6460 c            write(iout,*) "sum_sguscdiff",sum_sguscdiff
6461 cc           write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i)
6462 c            write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i)
6463 c            write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i)
6464 c            write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i)
6465 c            write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i)
6466 c            write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i)
6467 c            write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i)
6468 c            write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i)
6469 c            write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i)
6470 c            write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1)
6471 c            write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i)
6472 c            write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i)
6473 c            endif
6474 #endif
6475          enddo
6476         enddo
6477 c
6478 c       uscdiff(i)=-dLOG(guscdiff(i)/(ii-1))      ! Weighting by (ii-1) required?
6479 c        usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ?
6480 c
6481 c        write (iout,*) i," uscdiff",uscdiff(i)
6482 c
6483 c Put together deviations from local geometry
6484
6485 c       Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
6486 c      &            wfrag_back(3,i,iset)*uscdiff(i)
6487         Erot=Erot-dLOG(guscdiff(i)/constr_homology)
6488 c       write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps
6489 c       write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s
6490 c       Uconst_back=Uconst_back+usc_diff(i)
6491 c
6492 c     Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?)
6493 c
6494 c     New implment: multiplied by sum_sguscdiff
6495 c
6496
6497       enddo ! (i-loop for dscdiff)
6498
6499 c      endif
6500
6501 #ifdef DEBUG
6502       write(iout,*) "------- SC restrs end -------"
6503         write (iout,*) "------ After SC loop in e_modeller ------"
6504         do i=loc_start,loc_end
6505          write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
6506          write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
6507         enddo
6508       if (waga_theta.eq.1.0d0) then
6509       write (iout,*) "in e_modeller after SC restr end: dutheta"
6510       do i=ithet_start,ithet_end
6511         write (iout,*) i,dutheta(i)
6512       enddo
6513       endif
6514       if (waga_d.eq.1.0d0) then
6515       write (iout,*) "e_modeller after SC loop: duscdiff/x"
6516       do i=1,nres
6517         write (iout,*) i,(duscdiff(j,i),j=1,3)
6518         write (iout,*) i,(duscdiffx(j,i),j=1,3)
6519       enddo
6520       endif
6521 #endif
6522
6523 c Total energy from homology restraints
6524 #ifdef DEBUG
6525       write (iout,*) "odleg",odleg," kat",kat
6526 #endif
6527 c
6528 c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
6529 c
6530 c     ehomology_constr=odleg+kat
6531 c
6532 c     For Lorentzian-type Urestr
6533 c
6534
6535       if (waga_dist.ge.0.0d0) then
6536 c
6537 c          For Gaussian-type Urestr
6538 c
6539         ehomology_constr=(waga_dist*odleg+waga_angle*kat+
6540      &              waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6541 c     write (iout,*) "ehomology_constr=",ehomology_constr
6542       else
6543 c
6544 c          For Lorentzian-type Urestr
6545 c
6546         ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
6547      &              waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6548 c     write (iout,*) "ehomology_constr=",ehomology_constr
6549       endif
6550 #ifdef DEBUG
6551       write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
6552      & "Eval",waga_theta,eval,
6553      &   "Erot",waga_d,Erot
6554       write (iout,*) "ehomology_constr",ehomology_constr
6555 #endif
6556       return
6557 c
6558 c FP 01/15 end
6559 c
6560   748 format(a8,f12.3,a6,f12.3,a7,f12.3)
6561   747 format(a12,i4,i4,i4,f8.3,f8.3)
6562   746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3)
6563   778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3)
6564   779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X,
6565      &       f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3)
6566       end
6567
6568 c------------------------------------------------------------------------------
6569       subroutine etor_d(etors_d)
6570 C 6/23/01 Compute double torsional energy
6571       implicit real*8 (a-h,o-z)
6572       include 'DIMENSIONS'
6573       include 'COMMON.VAR'
6574       include 'COMMON.GEO'
6575       include 'COMMON.LOCAL'
6576       include 'COMMON.TORSION'
6577       include 'COMMON.INTERACT'
6578       include 'COMMON.DERIV'
6579       include 'COMMON.CHAIN'
6580       include 'COMMON.NAMES'
6581       include 'COMMON.IOUNITS'
6582       include 'COMMON.FFIELD'
6583       include 'COMMON.TORCNSTR'
6584       logical lprn
6585 C Set lprn=.true. for debugging
6586       lprn=.false.
6587 c     lprn=.true.
6588       etors_d=0.0D0
6589       do i=iphid_start,iphid_end
6590         itori=itortyp(itype(i-2))
6591         itori1=itortyp(itype(i-1))
6592         itori2=itortyp(itype(i))
6593         phii=phi(i)
6594         phii1=phi(i+1)
6595         gloci1=0.0D0
6596         gloci2=0.0D0
6597         do j=1,ntermd_1(itori,itori1,itori2)
6598           v1cij=v1c(1,j,itori,itori1,itori2)
6599           v1sij=v1s(1,j,itori,itori1,itori2)
6600           v2cij=v1c(2,j,itori,itori1,itori2)
6601           v2sij=v1s(2,j,itori,itori1,itori2)
6602           cosphi1=dcos(j*phii)
6603           sinphi1=dsin(j*phii)
6604           cosphi2=dcos(j*phii1)
6605           sinphi2=dsin(j*phii1)
6606           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
6607      &     v2cij*cosphi2+v2sij*sinphi2
6608           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
6609           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
6610         enddo
6611         do k=2,ntermd_2(itori,itori1,itori2)
6612           do l=1,k-1
6613             v1cdij = v2c(k,l,itori,itori1,itori2)
6614             v2cdij = v2c(l,k,itori,itori1,itori2)
6615             v1sdij = v2s(k,l,itori,itori1,itori2)
6616             v2sdij = v2s(l,k,itori,itori1,itori2)
6617             cosphi1p2=dcos(l*phii+(k-l)*phii1)
6618             cosphi1m2=dcos(l*phii-(k-l)*phii1)
6619             sinphi1p2=dsin(l*phii+(k-l)*phii1)
6620             sinphi1m2=dsin(l*phii-(k-l)*phii1)
6621             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6622      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
6623             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
6624      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
6625             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
6626      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
6627           enddo
6628         enddo
6629         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
6630         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
6631 c        write (iout,*) "gloci", gloc(i-3,icg)
6632       enddo
6633       return
6634       end
6635 #endif
6636 c------------------------------------------------------------------------------
6637       subroutine eback_sc_corr(esccor)
6638 c 7/21/2007 Correlations between the backbone-local and side-chain-local
6639 c        conformational states; temporarily implemented as differences
6640 c        between UNRES torsional potentials (dependent on three types of
6641 c        residues) and the torsional potentials dependent on all 20 types
6642 c        of residues computed from AM1  energy surfaces of terminally-blocked
6643 c        amino-acid residues.
6644       implicit real*8 (a-h,o-z)
6645       include 'DIMENSIONS'
6646       include 'COMMON.VAR'
6647       include 'COMMON.GEO'
6648       include 'COMMON.LOCAL'
6649       include 'COMMON.TORSION'
6650       include 'COMMON.SCCOR'
6651       include 'COMMON.INTERACT'
6652       include 'COMMON.DERIV'
6653       include 'COMMON.CHAIN'
6654       include 'COMMON.NAMES'
6655       include 'COMMON.IOUNITS'
6656       include 'COMMON.FFIELD'
6657       include 'COMMON.CONTROL'
6658       logical lprn
6659 C Set lprn=.true. for debugging
6660       lprn=.false.
6661 c      lprn=.true.
6662 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
6663       esccor=0.0D0
6664       do i=itau_start,itau_end
6665         esccor_ii=0.0D0
6666         if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
6667         isccori=isccortyp(itype(i-2))
6668         isccori1=isccortyp(itype(i-1))
6669         phii=phi(i)
6670 cccc  Added 9 May 2012
6671 cc Tauangle is torsional engle depending on the value of first digit
6672 c(see comment below)
6673 cc Omicron is flat angle depending on the value of first digit
6674 c(see comment below)
6675
6676
6677         do intertyp=1,3 !intertyp
6678 cc Added 09 May 2012 (Adasko)
6679 cc  Intertyp means interaction type of backbone mainchain correlation:
6680 c   1 = SC...Ca...Ca...Ca
6681 c   2 = Ca...Ca...Ca...SC
6682 c   3 = SC...Ca...Ca...SCi
6683         gloci=0.0D0
6684         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
6685      &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
6686      &      (itype(i-1).eq.21)))
6687      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
6688      &     .or.(itype(i-2).eq.21)))
6689      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6690      &      (itype(i-1).eq.21)))) cycle
6691         if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
6692         if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
6693      & cycle
6694         do j=1,nterm_sccor(isccori,isccori1)
6695           v1ij=v1sccor(j,intertyp,isccori,isccori1)
6696           v2ij=v2sccor(j,intertyp,isccori,isccori1)
6697           cosphi=dcos(j*tauangle(intertyp,i))
6698           sinphi=dsin(j*tauangle(intertyp,i))
6699           esccor=esccor+v1ij*cosphi+v2ij*sinphi
6700           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6701         enddo
6702         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6703 c        write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6704 c     &gloc_sc(intertyp,i-3,icg)
6705         if (lprn)
6706      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6707      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6708      &  (v1sccor(j,intertyp,itori,itori1),j=1,6)
6709      & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6710         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6711        enddo !intertyp
6712       enddo
6713 c        do i=1,nres
6714 c        write (iout,*) "W@T@F",  gloc_sc(1,i,icg),gloc(i,icg)
6715 c        enddo
6716       return
6717       end
6718 c----------------------------------------------------------------------------
6719       subroutine multibody(ecorr)
6720 C This subroutine calculates multi-body contributions to energy following
6721 C the idea of Skolnick et al. If side chains I and J make a contact and
6722 C at the same time side chains I+1 and J+1 make a contact, an extra
6723 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6724       implicit real*8 (a-h,o-z)
6725       include 'DIMENSIONS'
6726       include 'COMMON.IOUNITS'
6727       include 'COMMON.DERIV'
6728       include 'COMMON.INTERACT'
6729       include 'COMMON.CONTACTS'
6730       double precision gx(3),gx1(3)
6731       logical lprn
6732
6733 C Set lprn=.true. for debugging
6734       lprn=.false.
6735
6736       if (lprn) then
6737         write (iout,'(a)') 'Contact function values:'
6738         do i=nnt,nct-2
6739           write (iout,'(i2,20(1x,i2,f10.5))')
6740      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6741         enddo
6742       endif
6743       ecorr=0.0D0
6744       do i=nnt,nct
6745         do j=1,3
6746           gradcorr(j,i)=0.0D0
6747           gradxorr(j,i)=0.0D0
6748         enddo
6749       enddo
6750       do i=nnt,nct-2
6751
6752         DO ISHIFT = 3,4
6753
6754         i1=i+ishift
6755         num_conti=num_cont(i)
6756         num_conti1=num_cont(i1)
6757         do jj=1,num_conti
6758           j=jcont(jj,i)
6759           do kk=1,num_conti1
6760             j1=jcont(kk,i1)
6761             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6762 cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6763 cd   &                   ' ishift=',ishift
6764 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6765 C The system gains extra energy.
6766               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6767             endif   ! j1==j+-ishift
6768           enddo     ! kk
6769         enddo       ! jj
6770
6771         ENDDO ! ISHIFT
6772
6773       enddo         ! i
6774       return
6775       end
6776 c------------------------------------------------------------------------------
6777       double precision function esccorr(i,j,k,l,jj,kk)
6778       implicit real*8 (a-h,o-z)
6779       include 'DIMENSIONS'
6780       include 'COMMON.IOUNITS'
6781       include 'COMMON.DERIV'
6782       include 'COMMON.INTERACT'
6783       include 'COMMON.CONTACTS'
6784       double precision gx(3),gx1(3)
6785       logical lprn
6786       lprn=.false.
6787       eij=facont(jj,i)
6788       ekl=facont(kk,k)
6789 cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6790 C Calculate the multi-body contribution to energy.
6791 C Calculate multi-body contributions to the gradient.
6792 cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6793 cd   & k,l,(gacont(m,kk,k),m=1,3)
6794       do m=1,3
6795         gx(m) =ekl*gacont(m,jj,i)
6796         gx1(m)=eij*gacont(m,kk,k)
6797         gradxorr(m,i)=gradxorr(m,i)-gx(m)
6798         gradxorr(m,j)=gradxorr(m,j)+gx(m)
6799         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6800         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6801       enddo
6802       do m=i,j-1
6803         do ll=1,3
6804           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6805         enddo
6806       enddo
6807       do m=k,l-1
6808         do ll=1,3
6809           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6810         enddo
6811       enddo
6812       esccorr=-eij*ekl
6813       return
6814       end
6815 c------------------------------------------------------------------------------
6816       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6817 C This subroutine calculates multi-body contributions to hydrogen-bonding
6818       implicit real*8 (a-h,o-z)
6819       include 'DIMENSIONS'
6820       include 'COMMON.IOUNITS'
6821 #ifdef MPI
6822       include "mpif.h"
6823       parameter (max_cont=maxconts)
6824       parameter (max_dim=26)
6825       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6826       double precision zapas(max_dim,maxconts,max_fg_procs),
6827      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6828       common /przechowalnia/ zapas
6829       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6830      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6831 #endif
6832       include 'COMMON.SETUP'
6833       include 'COMMON.FFIELD'
6834       include 'COMMON.DERIV'
6835       include 'COMMON.INTERACT'
6836       include 'COMMON.CONTACTS'
6837       include 'COMMON.CONTROL'
6838       include 'COMMON.LOCAL'
6839       double precision gx(3),gx1(3),time00
6840       logical lprn,ldone
6841
6842 C Set lprn=.true. for debugging
6843       lprn=.false.
6844 #ifdef MPI
6845       n_corr=0
6846       n_corr1=0
6847       if (nfgtasks.le.1) goto 30
6848       if (lprn) then
6849         write (iout,'(a)') 'Contact function values before RECEIVE:'
6850         do i=nnt,nct-2
6851           write (iout,'(2i3,50(1x,i2,f5.2))')
6852      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6853      &    j=1,num_cont_hb(i))
6854         enddo
6855       endif
6856       call flush(iout)
6857       do i=1,ntask_cont_from
6858         ncont_recv(i)=0
6859       enddo
6860       do i=1,ntask_cont_to
6861         ncont_sent(i)=0
6862       enddo
6863 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6864 c     & ntask_cont_to
6865 C Make the list of contacts to send to send to other procesors
6866 c      write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6867 c      call flush(iout)
6868       do i=iturn3_start,iturn3_end
6869 c        write (iout,*) "make contact list turn3",i," num_cont",
6870 c     &    num_cont_hb(i)
6871         call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6872       enddo
6873       do i=iturn4_start,iturn4_end
6874 c        write (iout,*) "make contact list turn4",i," num_cont",
6875 c     &   num_cont_hb(i)
6876         call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6877       enddo
6878       do ii=1,nat_sent
6879         i=iat_sent(ii)
6880 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6881 c     &    num_cont_hb(i)
6882         do j=1,num_cont_hb(i)
6883         do k=1,4
6884           jjc=jcont_hb(j,i)
6885           iproc=iint_sent_local(k,jjc,ii)
6886 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6887           if (iproc.gt.0) then
6888             ncont_sent(iproc)=ncont_sent(iproc)+1
6889             nn=ncont_sent(iproc)
6890             zapas(1,nn,iproc)=i
6891             zapas(2,nn,iproc)=jjc
6892             zapas(3,nn,iproc)=facont_hb(j,i)
6893             zapas(4,nn,iproc)=ees0p(j,i)
6894             zapas(5,nn,iproc)=ees0m(j,i)
6895             zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6896             zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6897             zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6898             zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6899             zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6900             zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6901             zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6902             zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6903             zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6904             zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6905             zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6906             zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6907             zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6908             zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6909             zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6910             zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6911             zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6912             zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6913             zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6914             zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6915             zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6916           endif
6917         enddo
6918         enddo
6919       enddo
6920       if (lprn) then
6921       write (iout,*)
6922      &  "Numbers of contacts to be sent to other processors",
6923      &  (ncont_sent(i),i=1,ntask_cont_to)
6924       write (iout,*) "Contacts sent"
6925       do ii=1,ntask_cont_to
6926         nn=ncont_sent(ii)
6927         iproc=itask_cont_to(ii)
6928         write (iout,*) nn," contacts to processor",iproc,
6929      &   " of CONT_TO_COMM group"
6930         do i=1,nn
6931           write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6932         enddo
6933       enddo
6934       call flush(iout)
6935       endif
6936       CorrelType=477
6937       CorrelID=fg_rank+1
6938       CorrelType1=478
6939       CorrelID1=nfgtasks+fg_rank+1
6940       ireq=0
6941 C Receive the numbers of needed contacts from other processors
6942       do ii=1,ntask_cont_from
6943         iproc=itask_cont_from(ii)
6944         ireq=ireq+1
6945         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6946      &    FG_COMM,req(ireq),IERR)
6947       enddo
6948 c      write (iout,*) "IRECV ended"
6949 c      call flush(iout)
6950 C Send the number of contacts needed by other processors
6951       do ii=1,ntask_cont_to
6952         iproc=itask_cont_to(ii)
6953         ireq=ireq+1
6954         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6955      &    FG_COMM,req(ireq),IERR)
6956       enddo
6957 c      write (iout,*) "ISEND ended"
6958 c      write (iout,*) "number of requests (nn)",ireq
6959       call flush(iout)
6960       if (ireq.gt.0)
6961      &  call MPI_Waitall(ireq,req,status_array,ierr)
6962 c      write (iout,*)
6963 c     &  "Numbers of contacts to be received from other processors",
6964 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6965 c      call flush(iout)
6966 C Receive contacts
6967       ireq=0
6968       do ii=1,ntask_cont_from
6969         iproc=itask_cont_from(ii)
6970         nn=ncont_recv(ii)
6971 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6972 c     &   " of CONT_TO_COMM group"
6973         call flush(iout)
6974         if (nn.gt.0) then
6975           ireq=ireq+1
6976           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6977      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6978 c          write (iout,*) "ireq,req",ireq,req(ireq)
6979         endif
6980       enddo
6981 C Send the contacts to processors that need them
6982       do ii=1,ntask_cont_to
6983         iproc=itask_cont_to(ii)
6984         nn=ncont_sent(ii)
6985 c        write (iout,*) nn," contacts to processor",iproc,
6986 c     &   " of CONT_TO_COMM group"
6987         if (nn.gt.0) then
6988           ireq=ireq+1
6989           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6990      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6991 c          write (iout,*) "ireq,req",ireq,req(ireq)
6992 c          do i=1,nn
6993 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6994 c          enddo
6995         endif
6996       enddo
6997 c      write (iout,*) "number of requests (contacts)",ireq
6998 c      write (iout,*) "req",(req(i),i=1,4)
6999 c      call flush(iout)
7000       if (ireq.gt.0)
7001      & call MPI_Waitall(ireq,req,status_array,ierr)
7002       do iii=1,ntask_cont_from
7003         iproc=itask_cont_from(iii)
7004         nn=ncont_recv(iii)
7005         if (lprn) then
7006         write (iout,*) "Received",nn," contacts from processor",iproc,
7007      &   " of CONT_FROM_COMM group"
7008         call flush(iout)
7009         do i=1,nn
7010           write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
7011         enddo
7012         call flush(iout)
7013         endif
7014         do i=1,nn
7015           ii=zapas_recv(1,i,iii)
7016 c Flag the received contacts to prevent double-counting
7017           jj=-zapas_recv(2,i,iii)
7018 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7019 c          call flush(iout)
7020           nnn=num_cont_hb(ii)+1
7021           num_cont_hb(ii)=nnn
7022           jcont_hb(nnn,ii)=jj
7023           facont_hb(nnn,ii)=zapas_recv(3,i,iii)
7024           ees0p(nnn,ii)=zapas_recv(4,i,iii)
7025           ees0m(nnn,ii)=zapas_recv(5,i,iii)
7026           gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
7027           gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
7028           gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
7029           gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
7030           gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
7031           gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
7032           gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
7033           gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
7034           gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
7035           gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
7036           gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
7037           gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
7038           gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
7039           gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
7040           gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
7041           gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
7042           gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
7043           gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
7044           gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
7045           gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
7046           gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
7047         enddo
7048       enddo
7049       call flush(iout)
7050       if (lprn) then
7051         write (iout,'(a)') 'Contact function values after receive:'
7052         do i=nnt,nct-2
7053           write (iout,'(2i3,50(1x,i3,f5.2))')
7054      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7055      &    j=1,num_cont_hb(i))
7056         enddo
7057         call flush(iout)
7058       endif
7059    30 continue
7060 #endif
7061       if (lprn) then
7062         write (iout,'(a)') 'Contact function values:'
7063         do i=nnt,nct-2
7064           write (iout,'(2i3,50(1x,i3,f5.2))')
7065      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7066      &    j=1,num_cont_hb(i))
7067         enddo
7068       endif
7069       ecorr=0.0D0
7070 C Remove the loop below after debugging !!!
7071       do i=nnt,nct
7072         do j=1,3
7073           gradcorr(j,i)=0.0D0
7074           gradxorr(j,i)=0.0D0
7075         enddo
7076       enddo
7077 C Calculate the local-electrostatic correlation terms
7078       do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
7079         i1=i+1
7080         num_conti=num_cont_hb(i)
7081         num_conti1=num_cont_hb(i+1)
7082         do jj=1,num_conti
7083           j=jcont_hb(jj,i)
7084           jp=iabs(j)
7085           do kk=1,num_conti1
7086             j1=jcont_hb(kk,i1)
7087             jp1=iabs(j1)
7088 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7089 c     &         ' jj=',jj,' kk=',kk
7090             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7091      &          .or. j.lt.0 .and. j1.gt.0) .and.
7092      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7093 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7094 C The system gains extra energy.
7095               ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
7096               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
7097      &            'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
7098               n_corr=n_corr+1
7099             else if (j1.eq.j) then
7100 C Contacts I-J and I-(J+1) occur simultaneously.
7101 C The system loses extra energy.
7102 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
7103             endif
7104           enddo ! kk
7105           do kk=1,num_conti
7106             j1=jcont_hb(kk,i)
7107 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7108 c    &         ' jj=',jj,' kk=',kk
7109             if (j1.eq.j+1) then
7110 C Contacts I-J and (I+1)-J occur simultaneously.
7111 C The system loses extra energy.
7112 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
7113             endif ! j1==j+1
7114           enddo ! kk
7115         enddo ! jj
7116       enddo ! i
7117       return
7118       end
7119 c------------------------------------------------------------------------------
7120       subroutine add_hb_contact(ii,jj,itask)
7121       implicit real*8 (a-h,o-z)
7122       include "DIMENSIONS"
7123       include "COMMON.IOUNITS"
7124       integer max_cont
7125       integer max_dim
7126       parameter (max_cont=maxconts)
7127       parameter (max_dim=26)
7128       include "COMMON.CONTACTS"
7129       double precision zapas(max_dim,maxconts,max_fg_procs),
7130      &  zapas_recv(max_dim,maxconts,max_fg_procs)
7131       common /przechowalnia/ zapas
7132       integer i,j,ii,jj,iproc,itask(4),nn
7133 c      write (iout,*) "itask",itask
7134       do i=1,2
7135         iproc=itask(i)
7136         if (iproc.gt.0) then
7137           do j=1,num_cont_hb(ii)
7138             jjc=jcont_hb(j,ii)
7139 c            write (iout,*) "i",ii," j",jj," jjc",jjc
7140             if (jjc.eq.jj) then
7141               ncont_sent(iproc)=ncont_sent(iproc)+1
7142               nn=ncont_sent(iproc)
7143               zapas(1,nn,iproc)=ii
7144               zapas(2,nn,iproc)=jjc
7145               zapas(3,nn,iproc)=facont_hb(j,ii)
7146               zapas(4,nn,iproc)=ees0p(j,ii)
7147               zapas(5,nn,iproc)=ees0m(j,ii)
7148               zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
7149               zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
7150               zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
7151               zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
7152               zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
7153               zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
7154               zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
7155               zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
7156               zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
7157               zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
7158               zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
7159               zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
7160               zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
7161               zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
7162               zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
7163               zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
7164               zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
7165               zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
7166               zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
7167               zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
7168               zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
7169               exit
7170             endif
7171           enddo
7172         endif
7173       enddo
7174       return
7175       end
7176 c------------------------------------------------------------------------------
7177       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
7178      &  n_corr1)
7179 C This subroutine calculates multi-body contributions to hydrogen-bonding
7180       implicit real*8 (a-h,o-z)
7181       include 'DIMENSIONS'
7182       include 'COMMON.IOUNITS'
7183 #ifdef MPI
7184       include "mpif.h"
7185       parameter (max_cont=maxconts)
7186       parameter (max_dim=70)
7187       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
7188       double precision zapas(max_dim,maxconts,max_fg_procs),
7189      &  zapas_recv(max_dim,maxconts,max_fg_procs)
7190       common /przechowalnia/ zapas
7191       integer status(MPI_STATUS_SIZE),req(maxconts*2),
7192      &  status_array(MPI_STATUS_SIZE,maxconts*2)
7193 #endif
7194       include 'COMMON.SETUP'
7195       include 'COMMON.FFIELD'
7196       include 'COMMON.DERIV'
7197       include 'COMMON.LOCAL'
7198       include 'COMMON.INTERACT'
7199       include 'COMMON.CONTACTS'
7200       include 'COMMON.CHAIN'
7201       include 'COMMON.CONTROL'
7202       double precision gx(3),gx1(3)
7203       integer num_cont_hb_old(maxres)
7204       logical lprn,ldone
7205       double precision eello4,eello5,eelo6,eello_turn6
7206       external eello4,eello5,eello6,eello_turn6
7207 C Set lprn=.true. for debugging
7208       lprn=.false.
7209       eturn6=0.0d0
7210 #ifdef MPI
7211       do i=1,nres
7212         num_cont_hb_old(i)=num_cont_hb(i)
7213       enddo
7214       n_corr=0
7215       n_corr1=0
7216       if (nfgtasks.le.1) goto 30
7217       if (lprn) then
7218         write (iout,'(a)') 'Contact function values before RECEIVE:'
7219         do i=nnt,nct-2
7220           write (iout,'(2i3,50(1x,i2,f5.2))')
7221      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7222      &    j=1,num_cont_hb(i))
7223         enddo
7224       endif
7225       call flush(iout)
7226       do i=1,ntask_cont_from
7227         ncont_recv(i)=0
7228       enddo
7229       do i=1,ntask_cont_to
7230         ncont_sent(i)=0
7231       enddo
7232 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
7233 c     & ntask_cont_to
7234 C Make the list of contacts to send to send to other procesors
7235       do i=iturn3_start,iturn3_end
7236 c        write (iout,*) "make contact list turn3",i," num_cont",
7237 c     &    num_cont_hb(i)
7238         call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
7239       enddo
7240       do i=iturn4_start,iturn4_end
7241 c        write (iout,*) "make contact list turn4",i," num_cont",
7242 c     &   num_cont_hb(i)
7243         call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
7244       enddo
7245       do ii=1,nat_sent
7246         i=iat_sent(ii)
7247 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
7248 c     &    num_cont_hb(i)
7249         do j=1,num_cont_hb(i)
7250         do k=1,4
7251           jjc=jcont_hb(j,i)
7252           iproc=iint_sent_local(k,jjc,ii)
7253 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
7254           if (iproc.ne.0) then
7255             ncont_sent(iproc)=ncont_sent(iproc)+1
7256             nn=ncont_sent(iproc)
7257             zapas(1,nn,iproc)=i
7258             zapas(2,nn,iproc)=jjc
7259             zapas(3,nn,iproc)=d_cont(j,i)
7260             ind=3
7261             do kk=1,3
7262               ind=ind+1
7263               zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
7264             enddo
7265             do kk=1,2
7266               do ll=1,2
7267                 ind=ind+1
7268                 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
7269               enddo
7270             enddo
7271             do jj=1,5
7272               do kk=1,3
7273                 do ll=1,2
7274                   do mm=1,2
7275                     ind=ind+1
7276                     zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
7277                   enddo
7278                 enddo
7279               enddo
7280             enddo
7281           endif
7282         enddo
7283         enddo
7284       enddo
7285       if (lprn) then
7286       write (iout,*)
7287      &  "Numbers of contacts to be sent to other processors",
7288      &  (ncont_sent(i),i=1,ntask_cont_to)
7289       write (iout,*) "Contacts sent"
7290       do ii=1,ntask_cont_to
7291         nn=ncont_sent(ii)
7292         iproc=itask_cont_to(ii)
7293         write (iout,*) nn," contacts to processor",iproc,
7294      &   " of CONT_TO_COMM group"
7295         do i=1,nn
7296           write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
7297         enddo
7298       enddo
7299       call flush(iout)
7300       endif
7301       CorrelType=477
7302       CorrelID=fg_rank+1
7303       CorrelType1=478
7304       CorrelID1=nfgtasks+fg_rank+1
7305       ireq=0
7306 C Receive the numbers of needed contacts from other processors
7307       do ii=1,ntask_cont_from
7308         iproc=itask_cont_from(ii)
7309         ireq=ireq+1
7310         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
7311      &    FG_COMM,req(ireq),IERR)
7312       enddo
7313 c      write (iout,*) "IRECV ended"
7314 c      call flush(iout)
7315 C Send the number of contacts needed by other processors
7316       do ii=1,ntask_cont_to
7317         iproc=itask_cont_to(ii)
7318         ireq=ireq+1
7319         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
7320      &    FG_COMM,req(ireq),IERR)
7321       enddo
7322 c      write (iout,*) "ISEND ended"
7323 c      write (iout,*) "number of requests (nn)",ireq
7324       call flush(iout)
7325       if (ireq.gt.0)
7326      &  call MPI_Waitall(ireq,req,status_array,ierr)
7327 c      write (iout,*)
7328 c     &  "Numbers of contacts to be received from other processors",
7329 c     &  (ncont_recv(i),i=1,ntask_cont_from)
7330 c      call flush(iout)
7331 C Receive contacts
7332       ireq=0
7333       do ii=1,ntask_cont_from
7334         iproc=itask_cont_from(ii)
7335         nn=ncont_recv(ii)
7336 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
7337 c     &   " of CONT_TO_COMM group"
7338         call flush(iout)
7339         if (nn.gt.0) then
7340           ireq=ireq+1
7341           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
7342      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7343 c          write (iout,*) "ireq,req",ireq,req(ireq)
7344         endif
7345       enddo
7346 C Send the contacts to processors that need them
7347       do ii=1,ntask_cont_to
7348         iproc=itask_cont_to(ii)
7349         nn=ncont_sent(ii)
7350 c        write (iout,*) nn," contacts to processor",iproc,
7351 c     &   " of CONT_TO_COMM group"
7352         if (nn.gt.0) then
7353           ireq=ireq+1
7354           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7355      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7356 c          write (iout,*) "ireq,req",ireq,req(ireq)
7357 c          do i=1,nn
7358 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7359 c          enddo
7360         endif
7361       enddo
7362 c      write (iout,*) "number of requests (contacts)",ireq
7363 c      write (iout,*) "req",(req(i),i=1,4)
7364 c      call flush(iout)
7365       if (ireq.gt.0)
7366      & call MPI_Waitall(ireq,req,status_array,ierr)
7367       do iii=1,ntask_cont_from
7368         iproc=itask_cont_from(iii)
7369         nn=ncont_recv(iii)
7370         if (lprn) then
7371         write (iout,*) "Received",nn," contacts from processor",iproc,
7372      &   " of CONT_FROM_COMM group"
7373         call flush(iout)
7374         do i=1,nn
7375           write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
7376         enddo
7377         call flush(iout)
7378         endif
7379         do i=1,nn
7380           ii=zapas_recv(1,i,iii)
7381 c Flag the received contacts to prevent double-counting
7382           jj=-zapas_recv(2,i,iii)
7383 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7384 c          call flush(iout)
7385           nnn=num_cont_hb(ii)+1
7386           num_cont_hb(ii)=nnn
7387           jcont_hb(nnn,ii)=jj
7388           d_cont(nnn,ii)=zapas_recv(3,i,iii)
7389           ind=3
7390           do kk=1,3
7391             ind=ind+1
7392             grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
7393           enddo
7394           do kk=1,2
7395             do ll=1,2
7396               ind=ind+1
7397               a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
7398             enddo
7399           enddo
7400           do jj=1,5
7401             do kk=1,3
7402               do ll=1,2
7403                 do mm=1,2
7404                   ind=ind+1
7405                   a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
7406                 enddo
7407               enddo
7408             enddo
7409           enddo
7410         enddo
7411       enddo
7412       call flush(iout)
7413       if (lprn) then
7414         write (iout,'(a)') 'Contact function values after receive:'
7415         do i=nnt,nct-2
7416           write (iout,'(2i3,50(1x,i3,5f6.3))')
7417      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7418      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7419         enddo
7420         call flush(iout)
7421       endif
7422    30 continue
7423 #endif
7424       if (lprn) then
7425         write (iout,'(a)') 'Contact function values:'
7426         do i=nnt,nct-2
7427           write (iout,'(2i3,50(1x,i2,5f6.3))')
7428      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7429      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7430         enddo
7431       endif
7432       ecorr=0.0D0
7433       ecorr5=0.0d0
7434       ecorr6=0.0d0
7435 C Remove the loop below after debugging !!!
7436       do i=nnt,nct
7437         do j=1,3
7438           gradcorr(j,i)=0.0D0
7439           gradxorr(j,i)=0.0D0
7440         enddo
7441       enddo
7442 C Calculate the dipole-dipole interaction energies
7443       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
7444       do i=iatel_s,iatel_e+1
7445         num_conti=num_cont_hb(i)
7446         do jj=1,num_conti
7447           j=jcont_hb(jj,i)
7448 #ifdef MOMENT
7449           call dipole(i,j,jj)
7450 #endif
7451         enddo
7452       enddo
7453       endif
7454 C Calculate the local-electrostatic correlation terms
7455 c                write (iout,*) "gradcorr5 in eello5 before loop"
7456 c                do iii=1,nres
7457 c                  write (iout,'(i5,3f10.5)')
7458 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7459 c                enddo
7460       do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
7461 c        write (iout,*) "corr loop i",i
7462         i1=i+1
7463         num_conti=num_cont_hb(i)
7464         num_conti1=num_cont_hb(i+1)
7465         do jj=1,num_conti
7466           j=jcont_hb(jj,i)
7467           jp=iabs(j)
7468           do kk=1,num_conti1
7469             j1=jcont_hb(kk,i1)
7470             jp1=iabs(j1)
7471 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7472 c     &         ' jj=',jj,' kk=',kk
7473 c            if (j1.eq.j+1 .or. j1.eq.j-1) then
7474             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7475      &          .or. j.lt.0 .and. j1.gt.0) .and.
7476      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7477 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7478 C The system gains extra energy.
7479               n_corr=n_corr+1
7480               sqd1=dsqrt(d_cont(jj,i))
7481               sqd2=dsqrt(d_cont(kk,i1))
7482               sred_geom = sqd1*sqd2
7483               IF (sred_geom.lt.cutoff_corr) THEN
7484                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
7485      &            ekont,fprimcont)
7486 cd               write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
7487 cd     &         ' jj=',jj,' kk=',kk
7488                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
7489                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
7490                 do l=1,3
7491                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
7492                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
7493                 enddo
7494                 n_corr1=n_corr1+1
7495 cd               write (iout,*) 'sred_geom=',sred_geom,
7496 cd     &          ' ekont=',ekont,' fprim=',fprimcont,
7497 cd     &          ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
7498 cd               write (iout,*) "g_contij",g_contij
7499 cd               write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
7500 cd               write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
7501                 call calc_eello(i,jp,i+1,jp1,jj,kk)
7502                 if (wcorr4.gt.0.0d0)
7503      &            ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
7504                   if (energy_dec.and.wcorr4.gt.0.0d0)
7505      1                 write (iout,'(a6,4i5,0pf7.3)')
7506      2                'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
7507 c                write (iout,*) "gradcorr5 before eello5"
7508 c                do iii=1,nres
7509 c                  write (iout,'(i5,3f10.5)')
7510 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7511 c                enddo
7512                 if (wcorr5.gt.0.0d0)
7513      &            ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
7514 c                write (iout,*) "gradcorr5 after eello5"
7515 c                do iii=1,nres
7516 c                  write (iout,'(i5,3f10.5)')
7517 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7518 c                enddo
7519                   if (energy_dec.and.wcorr5.gt.0.0d0)
7520      1                 write (iout,'(a6,4i5,0pf7.3)')
7521      2                'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
7522 cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
7523 cd                write(2,*)'ijkl',i,jp,i+1,jp1
7524                 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
7525      &               .or. wturn6.eq.0.0d0))then
7526 cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
7527                   ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
7528                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7529      1                'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
7530 cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
7531 cd     &            'ecorr6=',ecorr6
7532 cd                write (iout,'(4e15.5)') sred_geom,
7533 cd     &          dabs(eello4(i,jp,i+1,jp1,jj,kk)),
7534 cd     &          dabs(eello5(i,jp,i+1,jp1,jj,kk)),
7535 cd     &          dabs(eello6(i,jp,i+1,jp1,jj,kk))
7536                 else if (wturn6.gt.0.0d0
7537      &            .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
7538 cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
7539                   eturn6=eturn6+eello_turn6(i,jj,kk)
7540                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7541      1                 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
7542 cd                  write (2,*) 'multibody_eello:eturn6',eturn6
7543                 endif
7544               ENDIF
7545 1111          continue
7546             endif
7547           enddo ! kk
7548         enddo ! jj
7549       enddo ! i
7550       do i=1,nres
7551         num_cont_hb(i)=num_cont_hb_old(i)
7552       enddo
7553 c                write (iout,*) "gradcorr5 in eello5"
7554 c                do iii=1,nres
7555 c                  write (iout,'(i5,3f10.5)')
7556 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
7557 c                enddo
7558       return
7559       end
7560 c------------------------------------------------------------------------------
7561       subroutine add_hb_contact_eello(ii,jj,itask)
7562       implicit real*8 (a-h,o-z)
7563       include "DIMENSIONS"
7564       include "COMMON.IOUNITS"
7565       integer max_cont
7566       integer max_dim
7567       parameter (max_cont=maxconts)
7568       parameter (max_dim=70)
7569       include "COMMON.CONTACTS"
7570       double precision zapas(max_dim,maxconts,max_fg_procs),
7571      &  zapas_recv(max_dim,maxconts,max_fg_procs)
7572       common /przechowalnia/ zapas
7573       integer i,j,ii,jj,iproc,itask(4),nn
7574 c      write (iout,*) "itask",itask
7575       do i=1,2
7576         iproc=itask(i)
7577         if (iproc.gt.0) then
7578           do j=1,num_cont_hb(ii)
7579             jjc=jcont_hb(j,ii)
7580 c            write (iout,*) "send turns i",ii," j",jj," jjc",jjc
7581             if (jjc.eq.jj) then
7582               ncont_sent(iproc)=ncont_sent(iproc)+1
7583               nn=ncont_sent(iproc)
7584               zapas(1,nn,iproc)=ii
7585               zapas(2,nn,iproc)=jjc
7586               zapas(3,nn,iproc)=d_cont(j,ii)
7587               ind=3
7588               do kk=1,3
7589                 ind=ind+1
7590                 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
7591               enddo
7592               do kk=1,2
7593                 do ll=1,2
7594                   ind=ind+1
7595                   zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
7596                 enddo
7597               enddo
7598               do jj=1,5
7599                 do kk=1,3
7600                   do ll=1,2
7601                     do mm=1,2
7602                       ind=ind+1
7603                       zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
7604                     enddo
7605                   enddo
7606                 enddo
7607               enddo
7608               exit
7609             endif
7610           enddo
7611         endif
7612       enddo
7613       return
7614       end
7615 c------------------------------------------------------------------------------
7616       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
7617       implicit real*8 (a-h,o-z)
7618       include 'DIMENSIONS'
7619       include 'COMMON.IOUNITS'
7620       include 'COMMON.DERIV'
7621       include 'COMMON.INTERACT'
7622       include 'COMMON.CONTACTS'
7623       double precision gx(3),gx1(3)
7624       logical lprn
7625       lprn=.false.
7626       eij=facont_hb(jj,i)
7627       ekl=facont_hb(kk,k)
7628       ees0pij=ees0p(jj,i)
7629       ees0pkl=ees0p(kk,k)
7630       ees0mij=ees0m(jj,i)
7631       ees0mkl=ees0m(kk,k)
7632       ekont=eij*ekl
7633       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
7634 cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
7635 C Following 4 lines for diagnostics.
7636 cd    ees0pkl=0.0D0
7637 cd    ees0pij=1.0D0
7638 cd    ees0mkl=0.0D0
7639 cd    ees0mij=1.0D0
7640 c      write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
7641 c     & 'Contacts ',i,j,
7642 c     & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
7643 c     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
7644 c     & 'gradcorr_long'
7645 C Calculate the multi-body contribution to energy.
7646 c      ecorr=ecorr+ekont*ees
7647 C Calculate multi-body contributions to the gradient.
7648       coeffpees0pij=coeffp*ees0pij
7649       coeffmees0mij=coeffm*ees0mij
7650       coeffpees0pkl=coeffp*ees0pkl
7651       coeffmees0mkl=coeffm*ees0mkl
7652       do ll=1,3
7653 cgrad        ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
7654         gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
7655      &  -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
7656      &  coeffmees0mkl*gacontm_hb1(ll,jj,i))
7657         gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
7658      &  -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
7659      &  coeffmees0mkl*gacontm_hb2(ll,jj,i))
7660 cgrad        ghalfk=ees*eij*gacont_hbr(ll,kk,k)
7661         gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
7662      &  -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
7663      &  coeffmees0mij*gacontm_hb1(ll,kk,k))
7664         gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
7665      &  -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
7666      &  coeffmees0mij*gacontm_hb2(ll,kk,k))
7667         gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
7668      &     ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
7669      &     coeffmees0mkl*gacontm_hb3(ll,jj,i))
7670         gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
7671         gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
7672         gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
7673      &     ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
7674      &     coeffmees0mij*gacontm_hb3(ll,kk,k))
7675         gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
7676         gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
7677 c        write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
7678       enddo
7679 c      write (iout,*)
7680 cgrad      do m=i+1,j-1
7681 cgrad        do ll=1,3
7682 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
7683 cgrad     &     ees*ekl*gacont_hbr(ll,jj,i)-
7684 cgrad     &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
7685 cgrad     &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7686 cgrad        enddo
7687 cgrad      enddo
7688 cgrad      do m=k+1,l-1
7689 cgrad        do ll=1,3
7690 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
7691 cgrad     &     ees*eij*gacont_hbr(ll,kk,k)-
7692 cgrad     &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7693 cgrad     &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7694 cgrad        enddo
7695 cgrad      enddo
7696 c      write (iout,*) "ehbcorr",ekont*ees
7697       ehbcorr=ekont*ees
7698       return
7699       end
7700 #ifdef MOMENT
7701 C---------------------------------------------------------------------------
7702       subroutine dipole(i,j,jj)
7703       implicit real*8 (a-h,o-z)
7704       include 'DIMENSIONS'
7705       include 'COMMON.IOUNITS'
7706       include 'COMMON.CHAIN'
7707       include 'COMMON.FFIELD'
7708       include 'COMMON.DERIV'
7709       include 'COMMON.INTERACT'
7710       include 'COMMON.CONTACTS'
7711       include 'COMMON.TORSION'
7712       include 'COMMON.VAR'
7713       include 'COMMON.GEO'
7714       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7715      &  auxmat(2,2)
7716       iti1 = itortyp(itype(i+1))
7717       if (j.lt.nres-1) then
7718         itj1 = itortyp(itype(j+1))
7719       else
7720         itj1=ntortyp+1
7721       endif
7722       do iii=1,2
7723         dipi(iii,1)=Ub2(iii,i)
7724         dipderi(iii)=Ub2der(iii,i)
7725         dipi(iii,2)=b1(iii,iti1)
7726         dipj(iii,1)=Ub2(iii,j)
7727         dipderj(iii)=Ub2der(iii,j)
7728         dipj(iii,2)=b1(iii,itj1)
7729       enddo
7730       kkk=0
7731       do iii=1,2
7732         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7733         do jjj=1,2
7734           kkk=kkk+1
7735           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7736         enddo
7737       enddo
7738       do kkk=1,5
7739         do lll=1,3
7740           mmm=0
7741           do iii=1,2
7742             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7743      &        auxvec(1))
7744             do jjj=1,2
7745               mmm=mmm+1
7746               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7747             enddo
7748           enddo
7749         enddo
7750       enddo
7751       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7752       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7753       do iii=1,2
7754         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7755       enddo
7756       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7757       do iii=1,2
7758         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7759       enddo
7760       return
7761       end
7762 #endif
7763 C---------------------------------------------------------------------------
7764       subroutine calc_eello(i,j,k,l,jj,kk)
7765 C
7766 C This subroutine computes matrices and vectors needed to calculate
7767 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7768 C
7769       implicit real*8 (a-h,o-z)
7770       include 'DIMENSIONS'
7771       include 'COMMON.IOUNITS'
7772       include 'COMMON.CHAIN'
7773       include 'COMMON.DERIV'
7774       include 'COMMON.INTERACT'
7775       include 'COMMON.CONTACTS'
7776       include 'COMMON.TORSION'
7777       include 'COMMON.VAR'
7778       include 'COMMON.GEO'
7779       include 'COMMON.FFIELD'
7780       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7781      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7782       logical lprn
7783       common /kutas/ lprn
7784 cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7785 cd     & ' jj=',jj,' kk=',kk
7786 cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7787 cd      write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7788 cd      write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7789       do iii=1,2
7790         do jjj=1,2
7791           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7792           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7793         enddo
7794       enddo
7795       call transpose2(aa1(1,1),aa1t(1,1))
7796       call transpose2(aa2(1,1),aa2t(1,1))
7797       do kkk=1,5
7798         do lll=1,3
7799           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7800      &      aa1tder(1,1,lll,kkk))
7801           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7802      &      aa2tder(1,1,lll,kkk))
7803         enddo
7804       enddo
7805       if (l.eq.j+1) then
7806 C parallel orientation of the two CA-CA-CA frames.
7807         if (i.gt.1) then
7808           iti=itortyp(itype(i))
7809         else
7810           iti=ntortyp+1
7811         endif
7812         itk1=itortyp(itype(k+1))
7813         itj=itortyp(itype(j))
7814         if (l.lt.nres-1) then
7815           itl1=itortyp(itype(l+1))
7816         else
7817           itl1=ntortyp+1
7818         endif
7819 C A1 kernel(j+1) A2T
7820 cd        do iii=1,2
7821 cd          write (iout,'(3f10.5,5x,3f10.5)')
7822 cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7823 cd        enddo
7824         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7825      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7826      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7827 C Following matrices are needed only for 6-th order cumulants
7828         IF (wcorr6.gt.0.0d0) THEN
7829         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7830      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7831      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7832         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7833      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7834      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7835      &   ADtEAderx(1,1,1,1,1,1))
7836         lprn=.false.
7837         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7838      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7839      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7840      &   ADtEA1derx(1,1,1,1,1,1))
7841         ENDIF
7842 C End 6-th order cumulants
7843 cd        lprn=.false.
7844 cd        if (lprn) then
7845 cd        write (2,*) 'In calc_eello6'
7846 cd        do iii=1,2
7847 cd          write (2,*) 'iii=',iii
7848 cd          do kkk=1,5
7849 cd            write (2,*) 'kkk=',kkk
7850 cd            do jjj=1,2
7851 cd              write (2,'(3(2f10.5),5x)')
7852 cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7853 cd            enddo
7854 cd          enddo
7855 cd        enddo
7856 cd        endif
7857         call transpose2(EUgder(1,1,k),auxmat(1,1))
7858         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7859         call transpose2(EUg(1,1,k),auxmat(1,1))
7860         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7861         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7862         do iii=1,2
7863           do kkk=1,5
7864             do lll=1,3
7865               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7866      &          EAEAderx(1,1,lll,kkk,iii,1))
7867             enddo
7868           enddo
7869         enddo
7870 C A1T kernel(i+1) A2
7871         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7872      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7873      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7874 C Following matrices are needed only for 6-th order cumulants
7875         IF (wcorr6.gt.0.0d0) THEN
7876         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7877      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7878      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7879         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7880      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7881      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7882      &   ADtEAderx(1,1,1,1,1,2))
7883         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7884      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7885      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7886      &   ADtEA1derx(1,1,1,1,1,2))
7887         ENDIF
7888 C End 6-th order cumulants
7889         call transpose2(EUgder(1,1,l),auxmat(1,1))
7890         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7891         call transpose2(EUg(1,1,l),auxmat(1,1))
7892         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7893         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7894         do iii=1,2
7895           do kkk=1,5
7896             do lll=1,3
7897               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7898      &          EAEAderx(1,1,lll,kkk,iii,2))
7899             enddo
7900           enddo
7901         enddo
7902 C AEAb1 and AEAb2
7903 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7904 C They are needed only when the fifth- or the sixth-order cumulants are
7905 C indluded.
7906         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7907         call transpose2(AEA(1,1,1),auxmat(1,1))
7908         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7909         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7910         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7911         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7912         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7913         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7914         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7915         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7916         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7917         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7918         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7919         call transpose2(AEA(1,1,2),auxmat(1,1))
7920         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7921         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7922         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7923         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7924         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7925         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7926         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7927         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7928         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7929         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7930         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7931 C Calculate the Cartesian derivatives of the vectors.
7932         do iii=1,2
7933           do kkk=1,5
7934             do lll=1,3
7935               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7936               call matvec2(auxmat(1,1),b1(1,iti),
7937      &          AEAb1derx(1,lll,kkk,iii,1,1))
7938               call matvec2(auxmat(1,1),Ub2(1,i),
7939      &          AEAb2derx(1,lll,kkk,iii,1,1))
7940               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7941      &          AEAb1derx(1,lll,kkk,iii,2,1))
7942               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7943      &          AEAb2derx(1,lll,kkk,iii,2,1))
7944               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7945               call matvec2(auxmat(1,1),b1(1,itj),
7946      &          AEAb1derx(1,lll,kkk,iii,1,2))
7947               call matvec2(auxmat(1,1),Ub2(1,j),
7948      &          AEAb2derx(1,lll,kkk,iii,1,2))
7949               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7950      &          AEAb1derx(1,lll,kkk,iii,2,2))
7951               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7952      &          AEAb2derx(1,lll,kkk,iii,2,2))
7953             enddo
7954           enddo
7955         enddo
7956         ENDIF
7957 C End vectors
7958       else
7959 C Antiparallel orientation of the two CA-CA-CA frames.
7960         if (i.gt.1) then
7961           iti=itortyp(itype(i))
7962         else
7963           iti=ntortyp+1
7964         endif
7965         itk1=itortyp(itype(k+1))
7966         itl=itortyp(itype(l))
7967         itj=itortyp(itype(j))
7968         if (j.lt.nres-1) then
7969           itj1=itortyp(itype(j+1))
7970         else
7971           itj1=ntortyp+1
7972         endif
7973 C A2 kernel(j-1)T A1T
7974         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7975      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7976      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7977 C Following matrices are needed only for 6-th order cumulants
7978         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7979      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7980         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7981      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7982      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7983         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7984      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7985      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7986      &   ADtEAderx(1,1,1,1,1,1))
7987         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7988      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7989      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7990      &   ADtEA1derx(1,1,1,1,1,1))
7991         ENDIF
7992 C End 6-th order cumulants
7993         call transpose2(EUgder(1,1,k),auxmat(1,1))
7994         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7995         call transpose2(EUg(1,1,k),auxmat(1,1))
7996         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7997         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7998         do iii=1,2
7999           do kkk=1,5
8000             do lll=1,3
8001               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8002      &          EAEAderx(1,1,lll,kkk,iii,1))
8003             enddo
8004           enddo
8005         enddo
8006 C A2T kernel(i+1)T A1
8007         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8008      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
8009      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
8010 C Following matrices are needed only for 6-th order cumulants
8011         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8012      &     j.eq.i+4 .and. l.eq.i+3)) THEN
8013         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8014      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
8015      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
8016         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8017      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
8018      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
8019      &   ADtEAderx(1,1,1,1,1,2))
8020         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8021      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
8022      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
8023      &   ADtEA1derx(1,1,1,1,1,2))
8024         ENDIF
8025 C End 6-th order cumulants
8026         call transpose2(EUgder(1,1,j),auxmat(1,1))
8027         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
8028         call transpose2(EUg(1,1,j),auxmat(1,1))
8029         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
8030         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
8031         do iii=1,2
8032           do kkk=1,5
8033             do lll=1,3
8034               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8035      &          EAEAderx(1,1,lll,kkk,iii,2))
8036             enddo
8037           enddo
8038         enddo
8039 C AEAb1 and AEAb2
8040 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
8041 C They are needed only when the fifth- or the sixth-order cumulants are
8042 C indluded.
8043         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
8044      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
8045         call transpose2(AEA(1,1,1),auxmat(1,1))
8046         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
8047         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
8048         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
8049         call transpose2(AEAderg(1,1,1),auxmat(1,1))
8050         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
8051         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
8052         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
8053         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
8054         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
8055         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
8056         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
8057         call transpose2(AEA(1,1,2),auxmat(1,1))
8058         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
8059         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
8060         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
8061         call transpose2(AEAderg(1,1,2),auxmat(1,1))
8062         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
8063         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
8064         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
8065         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
8066         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
8067         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
8068         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
8069 C Calculate the Cartesian derivatives of the vectors.
8070         do iii=1,2
8071           do kkk=1,5
8072             do lll=1,3
8073               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
8074               call matvec2(auxmat(1,1),b1(1,iti),
8075      &          AEAb1derx(1,lll,kkk,iii,1,1))
8076               call matvec2(auxmat(1,1),Ub2(1,i),
8077      &          AEAb2derx(1,lll,kkk,iii,1,1))
8078               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8079      &          AEAb1derx(1,lll,kkk,iii,2,1))
8080               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
8081      &          AEAb2derx(1,lll,kkk,iii,2,1))
8082               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
8083               call matvec2(auxmat(1,1),b1(1,itl),
8084      &          AEAb1derx(1,lll,kkk,iii,1,2))
8085               call matvec2(auxmat(1,1),Ub2(1,l),
8086      &          AEAb2derx(1,lll,kkk,iii,1,2))
8087               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
8088      &          AEAb1derx(1,lll,kkk,iii,2,2))
8089               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
8090      &          AEAb2derx(1,lll,kkk,iii,2,2))
8091             enddo
8092           enddo
8093         enddo
8094         ENDIF
8095 C End vectors
8096       endif
8097       return
8098       end
8099 C---------------------------------------------------------------------------
8100       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
8101      &  KK,KKderg,AKA,AKAderg,AKAderx)
8102       implicit none
8103       integer nderg
8104       logical transp
8105       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
8106      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
8107      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
8108       integer iii,kkk,lll
8109       integer jjj,mmm
8110       logical lprn
8111       common /kutas/ lprn
8112       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
8113       do iii=1,nderg
8114         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
8115      &    AKAderg(1,1,iii))
8116       enddo
8117 cd      if (lprn) write (2,*) 'In kernel'
8118       do kkk=1,5
8119 cd        if (lprn) write (2,*) 'kkk=',kkk
8120         do lll=1,3
8121           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
8122      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
8123 cd          if (lprn) then
8124 cd            write (2,*) 'lll=',lll
8125 cd            write (2,*) 'iii=1'
8126 cd            do jjj=1,2
8127 cd              write (2,'(3(2f10.5),5x)')
8128 cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
8129 cd            enddo
8130 cd          endif
8131           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
8132      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
8133 cd          if (lprn) then
8134 cd            write (2,*) 'lll=',lll
8135 cd            write (2,*) 'iii=2'
8136 cd            do jjj=1,2
8137 cd              write (2,'(3(2f10.5),5x)')
8138 cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
8139 cd            enddo
8140 cd          endif
8141         enddo
8142       enddo
8143       return
8144       end
8145 C---------------------------------------------------------------------------
8146       double precision function eello4(i,j,k,l,jj,kk)
8147       implicit real*8 (a-h,o-z)
8148       include 'DIMENSIONS'
8149       include 'COMMON.IOUNITS'
8150       include 'COMMON.CHAIN'
8151       include 'COMMON.DERIV'
8152       include 'COMMON.INTERACT'
8153       include 'COMMON.CONTACTS'
8154       include 'COMMON.TORSION'
8155       include 'COMMON.VAR'
8156       include 'COMMON.GEO'
8157       double precision pizda(2,2),ggg1(3),ggg2(3)
8158 cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
8159 cd        eello4=0.0d0
8160 cd        return
8161 cd      endif
8162 cd      print *,'eello4:',i,j,k,l,jj,kk
8163 cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
8164 cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
8165 cold      eij=facont_hb(jj,i)
8166 cold      ekl=facont_hb(kk,k)
8167 cold      ekont=eij*ekl
8168       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
8169 cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
8170       gcorr_loc(k-1)=gcorr_loc(k-1)
8171      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
8172       if (l.eq.j+1) then
8173         gcorr_loc(l-1)=gcorr_loc(l-1)
8174      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8175       else
8176         gcorr_loc(j-1)=gcorr_loc(j-1)
8177      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8178       endif
8179       do iii=1,2
8180         do kkk=1,5
8181           do lll=1,3
8182             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
8183      &                        -EAEAderx(2,2,lll,kkk,iii,1)
8184 cd            derx(lll,kkk,iii)=0.0d0
8185           enddo
8186         enddo
8187       enddo
8188 cd      gcorr_loc(l-1)=0.0d0
8189 cd      gcorr_loc(j-1)=0.0d0
8190 cd      gcorr_loc(k-1)=0.0d0
8191 cd      eel4=1.0d0
8192 cd      write (iout,*)'Contacts have occurred for peptide groups',
8193 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
8194 cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
8195       if (j.lt.nres-1) then
8196         j1=j+1
8197         j2=j-1
8198       else
8199         j1=j-1
8200         j2=j-2
8201       endif
8202       if (l.lt.nres-1) then
8203         l1=l+1
8204         l2=l-1
8205       else
8206         l1=l-1
8207         l2=l-2
8208       endif
8209       do ll=1,3
8210 cgrad        ggg1(ll)=eel4*g_contij(ll,1)
8211 cgrad        ggg2(ll)=eel4*g_contij(ll,2)
8212         glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
8213         glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
8214 cgrad        ghalf=0.5d0*ggg1(ll)
8215         gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
8216         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
8217         gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
8218         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
8219         gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
8220         gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
8221 cgrad        ghalf=0.5d0*ggg2(ll)
8222         gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
8223         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
8224         gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
8225         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
8226         gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
8227         gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
8228       enddo
8229 cgrad      do m=i+1,j-1
8230 cgrad        do ll=1,3
8231 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
8232 cgrad        enddo
8233 cgrad      enddo
8234 cgrad      do m=k+1,l-1
8235 cgrad        do ll=1,3
8236 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
8237 cgrad        enddo
8238 cgrad      enddo
8239 cgrad      do m=i+2,j2
8240 cgrad        do ll=1,3
8241 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
8242 cgrad        enddo
8243 cgrad      enddo
8244 cgrad      do m=k+2,l2
8245 cgrad        do ll=1,3
8246 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
8247 cgrad        enddo
8248 cgrad      enddo
8249 cd      do iii=1,nres-3
8250 cd        write (2,*) iii,gcorr_loc(iii)
8251 cd      enddo
8252       eello4=ekont*eel4
8253 cd      write (2,*) 'ekont',ekont
8254 cd      write (iout,*) 'eello4',ekont*eel4
8255       return
8256       end
8257 C---------------------------------------------------------------------------
8258       double precision function eello5(i,j,k,l,jj,kk)
8259       implicit real*8 (a-h,o-z)
8260       include 'DIMENSIONS'
8261       include 'COMMON.IOUNITS'
8262       include 'COMMON.CHAIN'
8263       include 'COMMON.DERIV'
8264       include 'COMMON.INTERACT'
8265       include 'COMMON.CONTACTS'
8266       include 'COMMON.TORSION'
8267       include 'COMMON.VAR'
8268       include 'COMMON.GEO'
8269       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
8270       double precision ggg1(3),ggg2(3)
8271 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8272 C                                                                              C
8273 C                            Parallel chains                                   C
8274 C                                                                              C
8275 C          o             o                   o             o                   C
8276 C         /l\           / \             \   / \           / \   /              C
8277 C        /   \         /   \             \ /   \         /   \ /               C
8278 C       j| o |l1       | o |              o| o |         | o |o                C
8279 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
8280 C      \i/   \         /   \ /             /   \         /   \                 C
8281 C       o    k1             o                                                  C
8282 C         (I)          (II)                (III)          (IV)                 C
8283 C                                                                              C
8284 C      eello5_1        eello5_2            eello5_3       eello5_4             C
8285 C                                                                              C
8286 C                            Antiparallel chains                               C
8287 C                                                                              C
8288 C          o             o                   o             o                   C
8289 C         /j\           / \             \   / \           / \   /              C
8290 C        /   \         /   \             \ /   \         /   \ /               C
8291 C      j1| o |l        | o |              o| o |         | o |o                C
8292 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
8293 C      \i/   \         /   \ /             /   \         /   \                 C
8294 C       o     k1            o                                                  C
8295 C         (I)          (II)                (III)          (IV)                 C
8296 C                                                                              C
8297 C      eello5_1        eello5_2            eello5_3       eello5_4             C
8298 C                                                                              C
8299 C o denotes a local interaction, vertical lines an electrostatic interaction.  C
8300 C                                                                              C
8301 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8302 cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
8303 cd        eello5=0.0d0
8304 cd        return
8305 cd      endif
8306 cd      write (iout,*)
8307 cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
8308 cd     &   ' and',k,l
8309       itk=itortyp(itype(k))
8310       itl=itortyp(itype(l))
8311       itj=itortyp(itype(j))
8312       eello5_1=0.0d0
8313       eello5_2=0.0d0
8314       eello5_3=0.0d0
8315       eello5_4=0.0d0
8316 cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
8317 cd     &   eel5_3_num,eel5_4_num)
8318       do iii=1,2
8319         do kkk=1,5
8320           do lll=1,3
8321             derx(lll,kkk,iii)=0.0d0
8322           enddo
8323         enddo
8324       enddo
8325 cd      eij=facont_hb(jj,i)
8326 cd      ekl=facont_hb(kk,k)
8327 cd      ekont=eij*ekl
8328 cd      write (iout,*)'Contacts have occurred for peptide groups',
8329 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
8330 cd      goto 1111
8331 C Contribution from the graph I.
8332 cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
8333 cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
8334       call transpose2(EUg(1,1,k),auxmat(1,1))
8335       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
8336       vv(1)=pizda(1,1)-pizda(2,2)
8337       vv(2)=pizda(1,2)+pizda(2,1)
8338       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
8339      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8340 C Explicit gradient in virtual-dihedral angles.
8341       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
8342      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
8343      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
8344       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8345       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
8346       vv(1)=pizda(1,1)-pizda(2,2)
8347       vv(2)=pizda(1,2)+pizda(2,1)
8348       g_corr5_loc(k-1)=g_corr5_loc(k-1)
8349      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
8350      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8351       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
8352       vv(1)=pizda(1,1)-pizda(2,2)
8353       vv(2)=pizda(1,2)+pizda(2,1)
8354       if (l.eq.j+1) then
8355         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
8356      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8357      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8358       else
8359         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
8360      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8361      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8362       endif
8363 C Cartesian gradient
8364       do iii=1,2
8365         do kkk=1,5
8366           do lll=1,3
8367             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
8368      &        pizda(1,1))
8369             vv(1)=pizda(1,1)-pizda(2,2)
8370             vv(2)=pizda(1,2)+pizda(2,1)
8371             derx(lll,kkk,iii)=derx(lll,kkk,iii)
8372      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
8373      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8374           enddo
8375         enddo
8376       enddo
8377 c      goto 1112
8378 c1111  continue
8379 C Contribution from graph II
8380       call transpose2(EE(1,1,itk),auxmat(1,1))
8381       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
8382       vv(1)=pizda(1,1)+pizda(2,2)
8383       vv(2)=pizda(2,1)-pizda(1,2)
8384       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
8385      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8386 C Explicit gradient in virtual-dihedral angles.
8387       g_corr5_loc(k-1)=g_corr5_loc(k-1)
8388      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
8389       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
8390       vv(1)=pizda(1,1)+pizda(2,2)
8391       vv(2)=pizda(2,1)-pizda(1,2)
8392       if (l.eq.j+1) then
8393         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8394      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8395      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8396       else
8397         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8398      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8399      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8400       endif
8401 C Cartesian gradient
8402       do iii=1,2
8403         do kkk=1,5
8404           do lll=1,3
8405             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8406      &        pizda(1,1))
8407             vv(1)=pizda(1,1)+pizda(2,2)
8408             vv(2)=pizda(2,1)-pizda(1,2)
8409             derx(lll,kkk,iii)=derx(lll,kkk,iii)
8410      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
8411      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
8412           enddo
8413         enddo
8414       enddo
8415 cd      goto 1112
8416 cd1111  continue
8417       if (l.eq.j+1) then
8418 cd        goto 1110
8419 C Parallel orientation
8420 C Contribution from graph III
8421         call transpose2(EUg(1,1,l),auxmat(1,1))
8422         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8423         vv(1)=pizda(1,1)-pizda(2,2)
8424         vv(2)=pizda(1,2)+pizda(2,1)
8425         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
8426      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8427 C Explicit gradient in virtual-dihedral angles.
8428         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8429      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
8430      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
8431         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8432         vv(1)=pizda(1,1)-pizda(2,2)
8433         vv(2)=pizda(1,2)+pizda(2,1)
8434         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8435      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
8436      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8437         call transpose2(EUgder(1,1,l),auxmat1(1,1))
8438         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8439         vv(1)=pizda(1,1)-pizda(2,2)
8440         vv(2)=pizda(1,2)+pizda(2,1)
8441         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8442      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
8443      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8444 C Cartesian gradient
8445         do iii=1,2
8446           do kkk=1,5
8447             do lll=1,3
8448               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8449      &          pizda(1,1))
8450               vv(1)=pizda(1,1)-pizda(2,2)
8451               vv(2)=pizda(1,2)+pizda(2,1)
8452               derx(lll,kkk,iii)=derx(lll,kkk,iii)
8453      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
8454      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8455             enddo
8456           enddo
8457         enddo
8458 cd        goto 1112
8459 C Contribution from graph IV
8460 cd1110    continue
8461         call transpose2(EE(1,1,itl),auxmat(1,1))
8462         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8463         vv(1)=pizda(1,1)+pizda(2,2)
8464         vv(2)=pizda(2,1)-pizda(1,2)
8465         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
8466      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
8467 C Explicit gradient in virtual-dihedral angles.
8468         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8469      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
8470         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8471         vv(1)=pizda(1,1)+pizda(2,2)
8472         vv(2)=pizda(2,1)-pizda(1,2)
8473         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8474      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
8475      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
8476 C Cartesian gradient
8477         do iii=1,2
8478           do kkk=1,5
8479             do lll=1,3
8480               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8481      &          pizda(1,1))
8482               vv(1)=pizda(1,1)+pizda(2,2)
8483               vv(2)=pizda(2,1)-pizda(1,2)
8484               derx(lll,kkk,iii)=derx(lll,kkk,iii)
8485      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
8486      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
8487             enddo
8488           enddo
8489         enddo
8490       else
8491 C Antiparallel orientation
8492 C Contribution from graph III
8493 c        goto 1110
8494         call transpose2(EUg(1,1,j),auxmat(1,1))
8495         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8496         vv(1)=pizda(1,1)-pizda(2,2)
8497         vv(2)=pizda(1,2)+pizda(2,1)
8498         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
8499      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8500 C Explicit gradient in virtual-dihedral angles.
8501         g_corr5_loc(l-1)=g_corr5_loc(l-1)
8502      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
8503      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
8504         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8505         vv(1)=pizda(1,1)-pizda(2,2)
8506         vv(2)=pizda(1,2)+pizda(2,1)
8507         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8508      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
8509      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8510         call transpose2(EUgder(1,1,j),auxmat1(1,1))
8511         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8512         vv(1)=pizda(1,1)-pizda(2,2)
8513         vv(2)=pizda(1,2)+pizda(2,1)
8514         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8515      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
8516      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8517 C Cartesian gradient
8518         do iii=1,2
8519           do kkk=1,5
8520             do lll=1,3
8521               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8522      &          pizda(1,1))
8523               vv(1)=pizda(1,1)-pizda(2,2)
8524               vv(2)=pizda(1,2)+pizda(2,1)
8525               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8526      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
8527      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8528             enddo
8529           enddo
8530         enddo
8531 cd        goto 1112
8532 C Contribution from graph IV
8533 1110    continue
8534         call transpose2(EE(1,1,itj),auxmat(1,1))
8535         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8536         vv(1)=pizda(1,1)+pizda(2,2)
8537         vv(2)=pizda(2,1)-pizda(1,2)
8538         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
8539      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
8540 C Explicit gradient in virtual-dihedral angles.
8541         g_corr5_loc(j-1)=g_corr5_loc(j-1)
8542      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
8543         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8544         vv(1)=pizda(1,1)+pizda(2,2)
8545         vv(2)=pizda(2,1)-pizda(1,2)
8546         g_corr5_loc(k-1)=g_corr5_loc(k-1)
8547      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
8548      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
8549 C Cartesian gradient
8550         do iii=1,2
8551           do kkk=1,5
8552             do lll=1,3
8553               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8554      &          pizda(1,1))
8555               vv(1)=pizda(1,1)+pizda(2,2)
8556               vv(2)=pizda(2,1)-pizda(1,2)
8557               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8558      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
8559      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
8560             enddo
8561           enddo
8562         enddo
8563       endif
8564 1112  continue
8565       eel5=eello5_1+eello5_2+eello5_3+eello5_4
8566 cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
8567 cd        write (2,*) 'ijkl',i,j,k,l
8568 cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
8569 cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
8570 cd      endif
8571 cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
8572 cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
8573 cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
8574 cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
8575       if (j.lt.nres-1) then
8576         j1=j+1
8577         j2=j-1
8578       else
8579         j1=j-1
8580         j2=j-2
8581       endif
8582       if (l.lt.nres-1) then
8583         l1=l+1
8584         l2=l-1
8585       else
8586         l1=l-1
8587         l2=l-2
8588       endif
8589 cd      eij=1.0d0
8590 cd      ekl=1.0d0
8591 cd      ekont=1.0d0
8592 cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
8593 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
8594 C        summed up outside the subrouine as for the other subroutines
8595 C        handling long-range interactions. The old code is commented out
8596 C        with "cgrad" to keep track of changes.
8597       do ll=1,3
8598 cgrad        ggg1(ll)=eel5*g_contij(ll,1)
8599 cgrad        ggg2(ll)=eel5*g_contij(ll,2)
8600         gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
8601         gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
8602 c        write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
8603 c     &   "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
8604 c     &   derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
8605 c     &   derx(ll,4,2),derx(ll,5,2)," ekont",ekont
8606 c        write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
8607 c     &   "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
8608 c     &   gradcorr5ij,
8609 c     &   k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
8610 cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
8611 cgrad        ghalf=0.5d0*ggg1(ll)
8612 cd        ghalf=0.0d0
8613         gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
8614         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
8615         gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
8616         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
8617         gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
8618         gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
8619 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
8620 cgrad        ghalf=0.5d0*ggg2(ll)
8621 cd        ghalf=0.0d0
8622         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
8623         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
8624         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
8625         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
8626         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
8627         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
8628       enddo
8629 cd      goto 1112
8630 cgrad      do m=i+1,j-1
8631 cgrad        do ll=1,3
8632 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
8633 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
8634 cgrad        enddo
8635 cgrad      enddo
8636 cgrad      do m=k+1,l-1
8637 cgrad        do ll=1,3
8638 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
8639 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
8640 cgrad        enddo
8641 cgrad      enddo
8642 c1112  continue
8643 cgrad      do m=i+2,j2
8644 cgrad        do ll=1,3
8645 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
8646 cgrad        enddo
8647 cgrad      enddo
8648 cgrad      do m=k+2,l2
8649 cgrad        do ll=1,3
8650 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
8651 cgrad        enddo
8652 cgrad      enddo
8653 cd      do iii=1,nres-3
8654 cd        write (2,*) iii,g_corr5_loc(iii)
8655 cd      enddo
8656       eello5=ekont*eel5
8657 cd      write (2,*) 'ekont',ekont
8658 cd      write (iout,*) 'eello5',ekont*eel5
8659       return
8660       end
8661 c--------------------------------------------------------------------------
8662       double precision function eello6(i,j,k,l,jj,kk)
8663       implicit real*8 (a-h,o-z)
8664       include 'DIMENSIONS'
8665       include 'COMMON.IOUNITS'
8666       include 'COMMON.CHAIN'
8667       include 'COMMON.DERIV'
8668       include 'COMMON.INTERACT'
8669       include 'COMMON.CONTACTS'
8670       include 'COMMON.TORSION'
8671       include 'COMMON.VAR'
8672       include 'COMMON.GEO'
8673       include 'COMMON.FFIELD'
8674       double precision ggg1(3),ggg2(3)
8675 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8676 cd        eello6=0.0d0
8677 cd        return
8678 cd      endif
8679 cd      write (iout,*)
8680 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
8681 cd     &   ' and',k,l
8682       eello6_1=0.0d0
8683       eello6_2=0.0d0
8684       eello6_3=0.0d0
8685       eello6_4=0.0d0
8686       eello6_5=0.0d0
8687       eello6_6=0.0d0
8688 cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8689 cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8690       do iii=1,2
8691         do kkk=1,5
8692           do lll=1,3
8693             derx(lll,kkk,iii)=0.0d0
8694           enddo
8695         enddo
8696       enddo
8697 cd      eij=facont_hb(jj,i)
8698 cd      ekl=facont_hb(kk,k)
8699 cd      ekont=eij*ekl
8700 cd      eij=1.0d0
8701 cd      ekl=1.0d0
8702 cd      ekont=1.0d0
8703       if (l.eq.j+1) then
8704         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8705         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8706         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8707         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8708         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8709         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8710       else
8711         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8712         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8713         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8714         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8715         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8716           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8717         else
8718           eello6_5=0.0d0
8719         endif
8720         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8721       endif
8722 C If turn contributions are considered, they will be handled separately.
8723       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8724 cd      write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8725 cd      write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8726 cd      write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8727 cd      write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8728 cd      write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8729 cd      write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8730 cd      goto 1112
8731       if (j.lt.nres-1) then
8732         j1=j+1
8733         j2=j-1
8734       else
8735         j1=j-1
8736         j2=j-2
8737       endif
8738       if (l.lt.nres-1) then
8739         l1=l+1
8740         l2=l-1
8741       else
8742         l1=l-1
8743         l2=l-2
8744       endif
8745       do ll=1,3
8746 cgrad        ggg1(ll)=eel6*g_contij(ll,1)
8747 cgrad        ggg2(ll)=eel6*g_contij(ll,2)
8748 cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8749 cgrad        ghalf=0.5d0*ggg1(ll)
8750 cd        ghalf=0.0d0
8751         gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8752         gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8753         gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8754         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8755         gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8756         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8757         gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8758         gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8759 cgrad        ghalf=0.5d0*ggg2(ll)
8760 cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8761 cd        ghalf=0.0d0
8762         gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8763         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8764         gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8765         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8766         gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8767         gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8768       enddo
8769 cd      goto 1112
8770 cgrad      do m=i+1,j-1
8771 cgrad        do ll=1,3
8772 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8773 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8774 cgrad        enddo
8775 cgrad      enddo
8776 cgrad      do m=k+1,l-1
8777 cgrad        do ll=1,3
8778 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8779 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8780 cgrad        enddo
8781 cgrad      enddo
8782 cgrad1112  continue
8783 cgrad      do m=i+2,j2
8784 cgrad        do ll=1,3
8785 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8786 cgrad        enddo
8787 cgrad      enddo
8788 cgrad      do m=k+2,l2
8789 cgrad        do ll=1,3
8790 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8791 cgrad        enddo
8792 cgrad      enddo
8793 cd      do iii=1,nres-3
8794 cd        write (2,*) iii,g_corr6_loc(iii)
8795 cd      enddo
8796       eello6=ekont*eel6
8797 cd      write (2,*) 'ekont',ekont
8798 cd      write (iout,*) 'eello6',ekont*eel6
8799       return
8800       end
8801 c--------------------------------------------------------------------------
8802       double precision function eello6_graph1(i,j,k,l,imat,swap)
8803       implicit real*8 (a-h,o-z)
8804       include 'DIMENSIONS'
8805       include 'COMMON.IOUNITS'
8806       include 'COMMON.CHAIN'
8807       include 'COMMON.DERIV'
8808       include 'COMMON.INTERACT'
8809       include 'COMMON.CONTACTS'
8810       include 'COMMON.TORSION'
8811       include 'COMMON.VAR'
8812       include 'COMMON.GEO'
8813       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8814       logical swap
8815       logical lprn
8816       common /kutas/ lprn
8817 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8818 C
8819 C      Parallel       Antiparallel
8820 C
8821 C          o             o
8822 C         /l\           /j\
8823 C        /   \         /   \
8824 C       /| o |         | o |\
8825 C     \ j|/k\|  /   \  |/k\|l /
8826 C      \ /   \ /     \ /   \ /
8827 C       o     o       o     o
8828 C       i             i
8829 C
8830 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8831       itk=itortyp(itype(k))
8832       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8833       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8834       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8835       call transpose2(EUgC(1,1,k),auxmat(1,1))
8836       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8837       vv1(1)=pizda1(1,1)-pizda1(2,2)
8838       vv1(2)=pizda1(1,2)+pizda1(2,1)
8839       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8840       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8841       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8842       s5=scalar2(vv(1),Dtobr2(1,i))
8843 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8844       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8845       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8846      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8847      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8848      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8849      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8850      & +scalar2(vv(1),Dtobr2der(1,i)))
8851       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8852       vv1(1)=pizda1(1,1)-pizda1(2,2)
8853       vv1(2)=pizda1(1,2)+pizda1(2,1)
8854       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8855       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8856       if (l.eq.j+1) then
8857         g_corr6_loc(l-1)=g_corr6_loc(l-1)
8858      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8859      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8860      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8861      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8862       else
8863         g_corr6_loc(j-1)=g_corr6_loc(j-1)
8864      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8865      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8866      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8867      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8868       endif
8869       call transpose2(EUgCder(1,1,k),auxmat(1,1))
8870       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8871       vv1(1)=pizda1(1,1)-pizda1(2,2)
8872       vv1(2)=pizda1(1,2)+pizda1(2,1)
8873       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8874      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8875      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8876      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8877       do iii=1,2
8878         if (swap) then
8879           ind=3-iii
8880         else
8881           ind=iii
8882         endif
8883         do kkk=1,5
8884           do lll=1,3
8885             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8886             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8887             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8888             call transpose2(EUgC(1,1,k),auxmat(1,1))
8889             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8890      &        pizda1(1,1))
8891             vv1(1)=pizda1(1,1)-pizda1(2,2)
8892             vv1(2)=pizda1(1,2)+pizda1(2,1)
8893             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8894             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8895      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8896             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8897      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8898             s5=scalar2(vv(1),Dtobr2(1,i))
8899             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8900           enddo
8901         enddo
8902       enddo
8903       return
8904       end
8905 c----------------------------------------------------------------------------
8906       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8907       implicit real*8 (a-h,o-z)
8908       include 'DIMENSIONS'
8909       include 'COMMON.IOUNITS'
8910       include 'COMMON.CHAIN'
8911       include 'COMMON.DERIV'
8912       include 'COMMON.INTERACT'
8913       include 'COMMON.CONTACTS'
8914       include 'COMMON.TORSION'
8915       include 'COMMON.VAR'
8916       include 'COMMON.GEO'
8917       logical swap
8918       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8919      & auxvec1(2),auxvec2(2),auxmat1(2,2)
8920       logical lprn
8921       common /kutas/ lprn
8922 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8923 C                                                                              C
8924 C      Parallel       Antiparallel                                             C
8925 C                                                                              C
8926 C          o             o                                                     C
8927 C     \   /l\           /j\   /                                                C
8928 C      \ /   \         /   \ /                                                 C
8929 C       o| o |         | o |o                                                  C
8930 C     \ j|/k\|      \  |/k\|l                                                  C
8931 C      \ /   \       \ /   \                                                   C
8932 C       o             o                                                        C
8933 C       i             i                                                        C
8934 C                                                                              C
8935 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8936 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8937 C AL 7/4/01 s1 would occur in the sixth-order moment,
8938 C           but not in a cluster cumulant
8939 #ifdef MOMENT
8940       s1=dip(1,jj,i)*dip(1,kk,k)
8941 #endif
8942       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8943       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8944       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8945       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8946       call transpose2(EUg(1,1,k),auxmat(1,1))
8947       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8948       vv(1)=pizda(1,1)-pizda(2,2)
8949       vv(2)=pizda(1,2)+pizda(2,1)
8950       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8951 cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8952 #ifdef MOMENT
8953       eello6_graph2=-(s1+s2+s3+s4)
8954 #else
8955       eello6_graph2=-(s2+s3+s4)
8956 #endif
8957 c      eello6_graph2=-s3
8958 C Derivatives in gamma(i-1)
8959       if (i.gt.1) then
8960 #ifdef MOMENT
8961         s1=dipderg(1,jj,i)*dip(1,kk,k)
8962 #endif
8963         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8964         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8965         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8966         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8967 #ifdef MOMENT
8968         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8969 #else
8970         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8971 #endif
8972 c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8973       endif
8974 C Derivatives in gamma(k-1)
8975 #ifdef MOMENT
8976       s1=dip(1,jj,i)*dipderg(1,kk,k)
8977 #endif
8978       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8979       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8980       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8981       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8982       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8983       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8984       vv(1)=pizda(1,1)-pizda(2,2)
8985       vv(2)=pizda(1,2)+pizda(2,1)
8986       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8987 #ifdef MOMENT
8988       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8989 #else
8990       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8991 #endif
8992 c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8993 C Derivatives in gamma(j-1) or gamma(l-1)
8994       if (j.gt.1) then
8995 #ifdef MOMENT
8996         s1=dipderg(3,jj,i)*dip(1,kk,k)
8997 #endif
8998         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8999         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9000         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
9001         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
9002         vv(1)=pizda(1,1)-pizda(2,2)
9003         vv(2)=pizda(1,2)+pizda(2,1)
9004         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9005 #ifdef MOMENT
9006         if (swap) then
9007           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9008         else
9009           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9010         endif
9011 #endif
9012         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
9013 c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
9014       endif
9015 C Derivatives in gamma(l-1) or gamma(j-1)
9016       if (l.gt.1) then
9017 #ifdef MOMENT
9018         s1=dip(1,jj,i)*dipderg(3,kk,k)
9019 #endif
9020         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
9021         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9022         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
9023         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9024         call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
9025         vv(1)=pizda(1,1)-pizda(2,2)
9026         vv(2)=pizda(1,2)+pizda(2,1)
9027         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9028 #ifdef MOMENT
9029         if (swap) then
9030           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9031         else
9032           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9033         endif
9034 #endif
9035         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
9036 c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
9037       endif
9038 C Cartesian derivatives.
9039       if (lprn) then
9040         write (2,*) 'In eello6_graph2'
9041         do iii=1,2
9042           write (2,*) 'iii=',iii
9043           do kkk=1,5
9044             write (2,*) 'kkk=',kkk
9045             do jjj=1,2
9046               write (2,'(3(2f10.5),5x)')
9047      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
9048             enddo
9049           enddo
9050         enddo
9051       endif
9052       do iii=1,2
9053         do kkk=1,5
9054           do lll=1,3
9055 #ifdef MOMENT
9056             if (iii.eq.1) then
9057               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
9058             else
9059               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
9060             endif
9061 #endif
9062             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
9063      &        auxvec(1))
9064             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
9065             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
9066      &        auxvec(1))
9067             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
9068             call transpose2(EUg(1,1,k),auxmat(1,1))
9069             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
9070      &        pizda(1,1))
9071             vv(1)=pizda(1,1)-pizda(2,2)
9072             vv(2)=pizda(1,2)+pizda(2,1)
9073             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9074 cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
9075 #ifdef MOMENT
9076             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9077 #else
9078             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9079 #endif
9080             if (swap) then
9081               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9082             else
9083               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9084             endif
9085           enddo
9086         enddo
9087       enddo
9088       return
9089       end
9090 c----------------------------------------------------------------------------
9091       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
9092       implicit real*8 (a-h,o-z)
9093       include 'DIMENSIONS'
9094       include 'COMMON.IOUNITS'
9095       include 'COMMON.CHAIN'
9096       include 'COMMON.DERIV'
9097       include 'COMMON.INTERACT'
9098       include 'COMMON.CONTACTS'
9099       include 'COMMON.TORSION'
9100       include 'COMMON.VAR'
9101       include 'COMMON.GEO'
9102       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
9103       logical swap
9104 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9105 C                                                                              C
9106 C      Parallel       Antiparallel                                             C
9107 C                                                                              C
9108 C          o             o                                                     C
9109 C         /l\   /   \   /j\                                                    C
9110 C        /   \ /     \ /   \                                                   C
9111 C       /| o |o       o| o |\                                                  C
9112 C       j|/k\|  /      |/k\|l /                                                C
9113 C        /   \ /       /   \ /                                                 C
9114 C       /     o       /     o                                                  C
9115 C       i             i                                                        C
9116 C                                                                              C
9117 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9118 C
9119 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9120 C           energy moment and not to the cluster cumulant.
9121       iti=itortyp(itype(i))
9122       if (j.lt.nres-1) then
9123         itj1=itortyp(itype(j+1))
9124       else
9125         itj1=ntortyp+1
9126       endif
9127       itk=itortyp(itype(k))
9128       itk1=itortyp(itype(k+1))
9129       if (l.lt.nres-1) then
9130         itl1=itortyp(itype(l+1))
9131       else
9132         itl1=ntortyp+1
9133       endif
9134 #ifdef MOMENT
9135       s1=dip(4,jj,i)*dip(4,kk,k)
9136 #endif
9137       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
9138       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9139       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
9140       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9141       call transpose2(EE(1,1,itk),auxmat(1,1))
9142       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
9143       vv(1)=pizda(1,1)+pizda(2,2)
9144       vv(2)=pizda(2,1)-pizda(1,2)
9145       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9146 cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
9147 cd     & "sum",-(s2+s3+s4)
9148 #ifdef MOMENT
9149       eello6_graph3=-(s1+s2+s3+s4)
9150 #else
9151       eello6_graph3=-(s2+s3+s4)
9152 #endif
9153 c      eello6_graph3=-s4
9154 C Derivatives in gamma(k-1)
9155       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
9156       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9157       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
9158       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
9159 C Derivatives in gamma(l-1)
9160       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
9161       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9162       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
9163       vv(1)=pizda(1,1)+pizda(2,2)
9164       vv(2)=pizda(2,1)-pizda(1,2)
9165       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9166       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9167 C Cartesian derivatives.
9168       do iii=1,2
9169         do kkk=1,5
9170           do lll=1,3
9171 #ifdef MOMENT
9172             if (iii.eq.1) then
9173               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
9174             else
9175               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
9176             endif
9177 #endif
9178             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
9179      &        auxvec(1))
9180             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9181             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
9182      &        auxvec(1))
9183             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9184             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
9185      &        pizda(1,1))
9186             vv(1)=pizda(1,1)+pizda(2,2)
9187             vv(2)=pizda(2,1)-pizda(1,2)
9188             s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9189 #ifdef MOMENT
9190             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9191 #else
9192             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9193 #endif
9194             if (swap) then
9195               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9196             else
9197               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9198             endif
9199 c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
9200           enddo
9201         enddo
9202       enddo
9203       return
9204       end
9205 c----------------------------------------------------------------------------
9206       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
9207       implicit real*8 (a-h,o-z)
9208       include 'DIMENSIONS'
9209       include 'COMMON.IOUNITS'
9210       include 'COMMON.CHAIN'
9211       include 'COMMON.DERIV'
9212       include 'COMMON.INTERACT'
9213       include 'COMMON.CONTACTS'
9214       include 'COMMON.TORSION'
9215       include 'COMMON.VAR'
9216       include 'COMMON.GEO'
9217       include 'COMMON.FFIELD'
9218       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
9219      & auxvec1(2),auxmat1(2,2)
9220       logical swap
9221 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9222 C                                                                              C
9223 C      Parallel       Antiparallel                                             C
9224 C                                                                              C
9225 C          o             o                                                     C
9226 C         /l\   /   \   /j\                                                    C
9227 C        /   \ /     \ /   \                                                   C
9228 C       /| o |o       o| o |\                                                  C
9229 C     \ j|/k\|      \  |/k\|l                                                  C
9230 C      \ /   \       \ /   \                                                   C
9231 C       o     \       o     \                                                  C
9232 C       i             i                                                        C
9233 C                                                                              C
9234 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9235 C
9236 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9237 C           energy moment and not to the cluster cumulant.
9238 cd      write (2,*) 'eello_graph4: wturn6',wturn6
9239       iti=itortyp(itype(i))
9240       itj=itortyp(itype(j))
9241       if (j.lt.nres-1) then
9242         itj1=itortyp(itype(j+1))
9243       else
9244         itj1=ntortyp+1
9245       endif
9246       itk=itortyp(itype(k))
9247       if (k.lt.nres-1) then
9248         itk1=itortyp(itype(k+1))
9249       else
9250         itk1=ntortyp+1
9251       endif
9252       itl=itortyp(itype(l))
9253       if (l.lt.nres-1) then
9254         itl1=itortyp(itype(l+1))
9255       else
9256         itl1=ntortyp+1
9257       endif
9258 cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
9259 cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
9260 cd     & ' itl',itl,' itl1',itl1
9261 #ifdef MOMENT
9262       if (imat.eq.1) then
9263         s1=dip(3,jj,i)*dip(3,kk,k)
9264       else
9265         s1=dip(2,jj,j)*dip(2,kk,l)
9266       endif
9267 #endif
9268       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
9269       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9270       if (j.eq.l+1) then
9271         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
9272         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9273       else
9274         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
9275         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9276       endif
9277       call transpose2(EUg(1,1,k),auxmat(1,1))
9278       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
9279       vv(1)=pizda(1,1)-pizda(2,2)
9280       vv(2)=pizda(2,1)+pizda(1,2)
9281       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9282 cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
9283 #ifdef MOMENT
9284       eello6_graph4=-(s1+s2+s3+s4)
9285 #else
9286       eello6_graph4=-(s2+s3+s4)
9287 #endif
9288 C Derivatives in gamma(i-1)
9289       if (i.gt.1) then
9290 #ifdef MOMENT
9291         if (imat.eq.1) then
9292           s1=dipderg(2,jj,i)*dip(3,kk,k)
9293         else
9294           s1=dipderg(4,jj,j)*dip(2,kk,l)
9295         endif
9296 #endif
9297         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
9298         if (j.eq.l+1) then
9299           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
9300           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9301         else
9302           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
9303           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9304         endif
9305         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
9306         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9307 cd          write (2,*) 'turn6 derivatives'
9308 #ifdef MOMENT
9309           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
9310 #else
9311           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
9312 #endif
9313         else
9314 #ifdef MOMENT
9315           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
9316 #else
9317           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
9318 #endif
9319         endif
9320       endif
9321 C Derivatives in gamma(k-1)
9322 #ifdef MOMENT
9323       if (imat.eq.1) then
9324         s1=dip(3,jj,i)*dipderg(2,kk,k)
9325       else
9326         s1=dip(2,jj,j)*dipderg(4,kk,l)
9327       endif
9328 #endif
9329       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
9330       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
9331       if (j.eq.l+1) then
9332         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
9333         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9334       else
9335         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
9336         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9337       endif
9338       call transpose2(EUgder(1,1,k),auxmat1(1,1))
9339       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
9340       vv(1)=pizda(1,1)-pizda(2,2)
9341       vv(2)=pizda(2,1)+pizda(1,2)
9342       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9343       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9344 #ifdef MOMENT
9345         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
9346 #else
9347         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
9348 #endif
9349       else
9350 #ifdef MOMENT
9351         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9352 #else
9353         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9354 #endif
9355       endif
9356 C Derivatives in gamma(j-1) or gamma(l-1)
9357       if (l.eq.j+1 .and. l.gt.1) then
9358         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9359         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9360         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9361         vv(1)=pizda(1,1)-pizda(2,2)
9362         vv(2)=pizda(2,1)+pizda(1,2)
9363         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9364         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9365       else if (j.gt.1) then
9366         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9367         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9368         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9369         vv(1)=pizda(1,1)-pizda(2,2)
9370         vv(2)=pizda(2,1)+pizda(1,2)
9371         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9372         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9373           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
9374         else
9375           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
9376         endif
9377       endif
9378 C Cartesian derivatives.
9379       do iii=1,2
9380         do kkk=1,5
9381           do lll=1,3
9382 #ifdef MOMENT
9383             if (iii.eq.1) then
9384               if (imat.eq.1) then
9385                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
9386               else
9387                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
9388               endif
9389             else
9390               if (imat.eq.1) then
9391                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
9392               else
9393                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
9394               endif
9395             endif
9396 #endif
9397             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
9398      &        auxvec(1))
9399             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9400             if (j.eq.l+1) then
9401               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9402      &          b1(1,itj1),auxvec(1))
9403               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
9404             else
9405               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9406      &          b1(1,itl1),auxvec(1))
9407               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
9408             endif
9409             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
9410      &        pizda(1,1))
9411             vv(1)=pizda(1,1)-pizda(2,2)
9412             vv(2)=pizda(2,1)+pizda(1,2)
9413             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9414             if (swap) then
9415               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9416 #ifdef MOMENT
9417                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9418      &             -(s1+s2+s4)
9419 #else
9420                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9421      &             -(s2+s4)
9422 #endif
9423                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
9424               else
9425 #ifdef MOMENT
9426                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
9427 #else
9428                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
9429 #endif
9430                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9431               endif
9432             else
9433 #ifdef MOMENT
9434               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9435 #else
9436               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9437 #endif
9438               if (l.eq.j+1) then
9439                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9440               else
9441                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9442               endif
9443             endif
9444           enddo
9445         enddo
9446       enddo
9447       return
9448       end
9449 c----------------------------------------------------------------------------
9450       double precision function eello_turn6(i,jj,kk)
9451       implicit real*8 (a-h,o-z)
9452       include 'DIMENSIONS'
9453       include 'COMMON.IOUNITS'
9454       include 'COMMON.CHAIN'
9455       include 'COMMON.DERIV'
9456       include 'COMMON.INTERACT'
9457       include 'COMMON.CONTACTS'
9458       include 'COMMON.TORSION'
9459       include 'COMMON.VAR'
9460       include 'COMMON.GEO'
9461       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
9462      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
9463      &  ggg1(3),ggg2(3)
9464       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
9465      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
9466 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
9467 C           the respective energy moment and not to the cluster cumulant.
9468       s1=0.0d0
9469       s8=0.0d0
9470       s13=0.0d0
9471 c
9472       eello_turn6=0.0d0
9473       j=i+4
9474       k=i+1
9475       l=i+3
9476       iti=itortyp(itype(i))
9477       itk=itortyp(itype(k))
9478       itk1=itortyp(itype(k+1))
9479       itl=itortyp(itype(l))
9480       itj=itortyp(itype(j))
9481 cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
9482 cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
9483 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
9484 cd        eello6=0.0d0
9485 cd        return
9486 cd      endif
9487 cd      write (iout,*)
9488 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
9489 cd     &   ' and',k,l
9490 cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
9491       do iii=1,2
9492         do kkk=1,5
9493           do lll=1,3
9494             derx_turn(lll,kkk,iii)=0.0d0
9495           enddo
9496         enddo
9497       enddo
9498 cd      eij=1.0d0
9499 cd      ekl=1.0d0
9500 cd      ekont=1.0d0
9501       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
9502 cd      eello6_5=0.0d0
9503 cd      write (2,*) 'eello6_5',eello6_5
9504 #ifdef MOMENT
9505       call transpose2(AEA(1,1,1),auxmat(1,1))
9506       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
9507       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
9508       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
9509 #endif
9510       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9511       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
9512       s2 = scalar2(b1(1,itk),vtemp1(1))
9513 #ifdef MOMENT
9514       call transpose2(AEA(1,1,2),atemp(1,1))
9515       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
9516       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
9517       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9518 #endif
9519       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
9520       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
9521       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
9522 #ifdef MOMENT
9523       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
9524       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
9525       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
9526       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
9527       ss13 = scalar2(b1(1,itk),vtemp4(1))
9528       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
9529 #endif
9530 c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
9531 c      s1=0.0d0
9532 c      s2=0.0d0
9533 c      s8=0.0d0
9534 c      s12=0.0d0
9535 c      s13=0.0d0
9536       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
9537 C Derivatives in gamma(i+2)
9538       s1d =0.0d0
9539       s8d =0.0d0
9540 #ifdef MOMENT
9541       call transpose2(AEA(1,1,1),auxmatd(1,1))
9542       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9543       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9544       call transpose2(AEAderg(1,1,2),atempd(1,1))
9545       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9546       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9547 #endif
9548       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
9549       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9550       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9551 c      s1d=0.0d0
9552 c      s2d=0.0d0
9553 c      s8d=0.0d0
9554 c      s12d=0.0d0
9555 c      s13d=0.0d0
9556       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
9557 C Derivatives in gamma(i+3)
9558 #ifdef MOMENT
9559       call transpose2(AEA(1,1,1),auxmatd(1,1))
9560       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9561       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
9562       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
9563 #endif
9564       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
9565       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
9566       s2d = scalar2(b1(1,itk),vtemp1d(1))
9567 #ifdef MOMENT
9568       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
9569       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
9570 #endif
9571       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
9572 #ifdef MOMENT
9573       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
9574       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9575       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9576 #endif
9577 c      s1d=0.0d0
9578 c      s2d=0.0d0
9579 c      s8d=0.0d0
9580 c      s12d=0.0d0
9581 c      s13d=0.0d0
9582 #ifdef MOMENT
9583       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9584      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9585 #else
9586       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9587      &               -0.5d0*ekont*(s2d+s12d)
9588 #endif
9589 C Derivatives in gamma(i+4)
9590       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
9591       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9592       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9593 #ifdef MOMENT
9594       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
9595       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
9596       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9597 #endif
9598 c      s1d=0.0d0
9599 c      s2d=0.0d0
9600 c      s8d=0.0d0
9601 C      s12d=0.0d0
9602 c      s13d=0.0d0
9603 #ifdef MOMENT
9604       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
9605 #else
9606       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
9607 #endif
9608 C Derivatives in gamma(i+5)
9609 #ifdef MOMENT
9610       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
9611       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9612       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9613 #endif
9614       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
9615       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
9616       s2d = scalar2(b1(1,itk),vtemp1d(1))
9617 #ifdef MOMENT
9618       call transpose2(AEA(1,1,2),atempd(1,1))
9619       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
9620       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9621 #endif
9622       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
9623       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9624 #ifdef MOMENT
9625       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
9626       ss13d = scalar2(b1(1,itk),vtemp4d(1))
9627       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9628 #endif
9629 c      s1d=0.0d0
9630 c      s2d=0.0d0
9631 c      s8d=0.0d0
9632 c      s12d=0.0d0
9633 c      s13d=0.0d0
9634 #ifdef MOMENT
9635       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9636      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9637 #else
9638       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9639      &               -0.5d0*ekont*(s2d+s12d)
9640 #endif
9641 C Cartesian derivatives
9642       do iii=1,2
9643         do kkk=1,5
9644           do lll=1,3
9645 #ifdef MOMENT
9646             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
9647             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9648             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9649 #endif
9650             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9651             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
9652      &          vtemp1d(1))
9653             s2d = scalar2(b1(1,itk),vtemp1d(1))
9654 #ifdef MOMENT
9655             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
9656             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9657             s8d = -(atempd(1,1)+atempd(2,2))*
9658      &           scalar2(cc(1,1,itl),vtemp2(1))
9659 #endif
9660             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
9661      &           auxmatd(1,1))
9662             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9663             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9664 c      s1d=0.0d0
9665 c      s2d=0.0d0
9666 c      s8d=0.0d0
9667 c      s12d=0.0d0
9668 c      s13d=0.0d0
9669 #ifdef MOMENT
9670             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9671      &        - 0.5d0*(s1d+s2d)
9672 #else
9673             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9674      &        - 0.5d0*s2d
9675 #endif
9676 #ifdef MOMENT
9677             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9678      &        - 0.5d0*(s8d+s12d)
9679 #else
9680             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9681      &        - 0.5d0*s12d
9682 #endif
9683           enddo
9684         enddo
9685       enddo
9686 #ifdef MOMENT
9687       do kkk=1,5
9688         do lll=1,3
9689           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9690      &      achuj_tempd(1,1))
9691           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9692           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9693           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9694           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9695           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9696      &      vtemp4d(1))
9697           ss13d = scalar2(b1(1,itk),vtemp4d(1))
9698           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9699           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9700         enddo
9701       enddo
9702 #endif
9703 cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9704 cd     &  16*eel_turn6_num
9705 cd      goto 1112
9706       if (j.lt.nres-1) then
9707         j1=j+1
9708         j2=j-1
9709       else
9710         j1=j-1
9711         j2=j-2
9712       endif
9713       if (l.lt.nres-1) then
9714         l1=l+1
9715         l2=l-1
9716       else
9717         l1=l-1
9718         l2=l-2
9719       endif
9720       do ll=1,3
9721 cgrad        ggg1(ll)=eel_turn6*g_contij(ll,1)
9722 cgrad        ggg2(ll)=eel_turn6*g_contij(ll,2)
9723 cgrad        ghalf=0.5d0*ggg1(ll)
9724 cd        ghalf=0.0d0
9725         gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9726         gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9727         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9728      &    +ekont*derx_turn(ll,2,1)
9729         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9730         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9731      &    +ekont*derx_turn(ll,4,1)
9732         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9733         gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9734         gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9735 cgrad        ghalf=0.5d0*ggg2(ll)
9736 cd        ghalf=0.0d0
9737         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9738      &    +ekont*derx_turn(ll,2,2)
9739         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9740         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9741      &    +ekont*derx_turn(ll,4,2)
9742         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9743         gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9744         gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9745       enddo
9746 cd      goto 1112
9747 cgrad      do m=i+1,j-1
9748 cgrad        do ll=1,3
9749 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9750 cgrad        enddo
9751 cgrad      enddo
9752 cgrad      do m=k+1,l-1
9753 cgrad        do ll=1,3
9754 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9755 cgrad        enddo
9756 cgrad      enddo
9757 cgrad1112  continue
9758 cgrad      do m=i+2,j2
9759 cgrad        do ll=1,3
9760 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9761 cgrad        enddo
9762 cgrad      enddo
9763 cgrad      do m=k+2,l2
9764 cgrad        do ll=1,3
9765 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9766 cgrad        enddo
9767 cgrad      enddo
9768 cd      do iii=1,nres-3
9769 cd        write (2,*) iii,g_corr6_loc(iii)
9770 cd      enddo
9771       eello_turn6=ekont*eel_turn6
9772 cd      write (2,*) 'ekont',ekont
9773 cd      write (2,*) 'eel_turn6',ekont*eel_turn6
9774       return
9775       end
9776
9777 C-----------------------------------------------------------------------------
9778       double precision function scalar(u,v)
9779 !DIR$ INLINEALWAYS scalar
9780 #ifndef OSF
9781 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9782 #endif
9783       implicit none
9784       double precision u(3),v(3)
9785 cd      double precision sc
9786 cd      integer i
9787 cd      sc=0.0d0
9788 cd      do i=1,3
9789 cd        sc=sc+u(i)*v(i)
9790 cd      enddo
9791 cd      scalar=sc
9792
9793       scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9794       return
9795       end
9796 crc-------------------------------------------------
9797       SUBROUTINE MATVEC2(A1,V1,V2)
9798 !DIR$ INLINEALWAYS MATVEC2
9799 #ifndef OSF
9800 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9801 #endif
9802       implicit real*8 (a-h,o-z)
9803       include 'DIMENSIONS'
9804       DIMENSION A1(2,2),V1(2),V2(2)
9805 c      DO 1 I=1,2
9806 c        VI=0.0
9807 c        DO 3 K=1,2
9808 c    3     VI=VI+A1(I,K)*V1(K)
9809 c        Vaux(I)=VI
9810 c    1 CONTINUE
9811
9812       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9813       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9814
9815       v2(1)=vaux1
9816       v2(2)=vaux2
9817       END
9818 C---------------------------------------
9819       SUBROUTINE MATMAT2(A1,A2,A3)
9820 #ifndef OSF
9821 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9822 #endif
9823       implicit real*8 (a-h,o-z)
9824       include 'DIMENSIONS'
9825       DIMENSION A1(2,2),A2(2,2),A3(2,2)
9826 c      DIMENSION AI3(2,2)
9827 c        DO  J=1,2
9828 c          A3IJ=0.0
9829 c          DO K=1,2
9830 c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
9831 c          enddo
9832 c          A3(I,J)=A3IJ
9833 c       enddo
9834 c      enddo
9835
9836       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9837       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9838       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9839       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9840
9841       A3(1,1)=AI3_11
9842       A3(2,1)=AI3_21
9843       A3(1,2)=AI3_12
9844       A3(2,2)=AI3_22
9845       END
9846
9847 c-------------------------------------------------------------------------
9848       double precision function scalar2(u,v)
9849 !DIR$ INLINEALWAYS scalar2
9850       implicit none
9851       double precision u(2),v(2)
9852       double precision sc
9853       integer i
9854       scalar2=u(1)*v(1)+u(2)*v(2)
9855       return
9856       end
9857
9858 C-----------------------------------------------------------------------------
9859
9860       subroutine transpose2(a,at)
9861 !DIR$ INLINEALWAYS transpose2
9862 #ifndef OSF
9863 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9864 #endif
9865       implicit none
9866       double precision a(2,2),at(2,2)
9867       at(1,1)=a(1,1)
9868       at(1,2)=a(2,1)
9869       at(2,1)=a(1,2)
9870       at(2,2)=a(2,2)
9871       return
9872       end
9873 c--------------------------------------------------------------------------
9874       subroutine transpose(n,a,at)
9875       implicit none
9876       integer n,i,j
9877       double precision a(n,n),at(n,n)
9878       do i=1,n
9879         do j=1,n
9880           at(j,i)=a(i,j)
9881         enddo
9882       enddo
9883       return
9884       end
9885 C---------------------------------------------------------------------------
9886       subroutine prodmat3(a1,a2,kk,transp,prod)
9887 !DIR$ INLINEALWAYS prodmat3
9888 #ifndef OSF
9889 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9890 #endif
9891       implicit none
9892       integer i,j
9893       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9894       logical transp
9895 crc      double precision auxmat(2,2),prod_(2,2)
9896
9897       if (transp) then
9898 crc        call transpose2(kk(1,1),auxmat(1,1))
9899 crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9900 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9901
9902            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9903      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9904            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9905      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9906            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9907      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9908            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9909      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9910
9911       else
9912 crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9913 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9914
9915            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9916      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9917            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9918      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9919            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9920      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9921            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9922      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9923
9924       endif
9925 c      call transpose2(a2(1,1),a2t(1,1))
9926
9927 crc      print *,transp
9928 crc      print *,((prod_(i,j),i=1,2),j=1,2)
9929 crc      print *,((prod(i,j),i=1,2),j=1,2)
9930
9931       return
9932       end
9933