source/unres/src_MD-M/energy_p_new_barrier.F

   1       subroutine etotal(energia)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4 #ifndef ISNAN
   5       external proc_proc
   6 #ifdef WINPGI
   7 cMS$ATTRIBUTES C ::  proc_proc
   8 #endif
   9 #endif
  10 #ifdef MPI
  11       include "mpif.h"
  12       double precision weights_(n_ene)
  13 #endif
  14       include 'COMMON.SETUP'
  15       include 'COMMON.IOUNITS'
  16       double precision energia(0:n_ene)
  17       include 'COMMON.LOCAL'
  18       include 'COMMON.FFIELD'
  19       include 'COMMON.DERIV'
  20       include 'COMMON.INTERACT'
  21       include 'COMMON.SBRIDGE'
  22       include 'COMMON.CHAIN'
  23       include 'COMMON.VAR'
  24       include 'COMMON.MD'
  25       include 'COMMON.CONTROL'
  26       include 'COMMON.TIME1'
  27 #ifdef MPI
  28 c      print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
  29 c     & " nfgtasks",nfgtasks
  30       if (nfgtasks.gt.1) then
  31         time00=MPI_Wtime()
  32 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
  33         if (fg_rank.eq.0) then
  34           call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
  35 c          print *,"Processor",myrank," BROADCAST iorder"
  36 C FG master sets up the WEIGHTS_ array which will be broadcast to the
  37 C FG slaves as WEIGHTS array.
  38           weights_(1)=wsc
  39           weights_(2)=wscp
  40           weights_(3)=welec
  41           weights_(4)=wcorr
  42           weights_(5)=wcorr5
  43           weights_(6)=wcorr6
  44           weights_(7)=wel_loc
  45           weights_(8)=wturn3
  46           weights_(9)=wturn4
  47           weights_(10)=wturn6
  48           weights_(11)=wang
  49           weights_(12)=wscloc
  50           weights_(13)=wtor
  51           weights_(14)=wtor_d
  52           weights_(15)=wstrain
  53           weights_(16)=wvdwpp
  54           weights_(17)=wbond
  55           weights_(18)=scal14
  56           weights_(21)=wsccor
  57 C FG Master broadcasts the WEIGHTS_ array
  58           call MPI_Bcast(weights_(1),n_ene,
  59      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  60         else
  61 C FG slaves receive the WEIGHTS array
  62           call MPI_Bcast(weights(1),n_ene,
  63      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  64           wsc=weights(1)
  65           wscp=weights(2)
  66           welec=weights(3)
  67           wcorr=weights(4)
  68           wcorr5=weights(5)
  69           wcorr6=weights(6)
  70           wel_loc=weights(7)
  71           wturn3=weights(8)
  72           wturn4=weights(9)
  73           wturn6=weights(10)
  74           wang=weights(11)
  75           wscloc=weights(12)
  76           wtor=weights(13)
  77           wtor_d=weights(14)
  78           wstrain=weights(15)
  79           wvdwpp=weights(16)
  80           wbond=weights(17)
  81           scal14=weights(18)
  82           wsccor=weights(21)
  83         endif
  84         time_Bcast=time_Bcast+MPI_Wtime()-time00
  85         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
  86 c        call chainbuild_cart
  87       endif
  88 c      print *,'Processor',myrank,' calling etotal ipot=',ipot
  89 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
  90 #else
  91 c      if (modecalc.eq.12.or.modecalc.eq.14) then
  92 c        call int_from_cart1(.false.)
  93 c      endif
  94 #endif
  95 #ifdef TIMING
  96       time00=MPI_Wtime()
  97 #endif
  98 C
  99 C Compute the side-chain and electrostatic interaction energy
 100 C
 101       goto (101,102,103,104,105,106) ipot
 102 C Lennard-Jones potential.
 103   101 call elj(evdw)
 104 cd    print '(a)','Exit ELJ'
 105       goto 107
 106 C Lennard-Jones-Kihara potential (shifted).
 107   102 call eljk(evdw)
 108       goto 107
 109 C Berne-Pechukas potential (dilated LJ, angular dependence).
 110   103 call ebp(evdw)
 111       goto 107
 112 C Gay-Berne potential (shifted LJ, angular dependence).
 113   104 call egb(evdw)
 114       goto 107
 115 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 116   105 call egbv(evdw)
 117       goto 107
 118 C Soft-sphere potential
 119   106 call e_softsphere(evdw)
 120 C
 121 C Calculate electrostatic (H-bonding) energy of the main chain.
 122 C
 123   107 continue
 124 c      print *,"Processor",myrank," computed USCSC"
 125 #ifdef TIMING
 126       time01=MPI_Wtime()
 127 #endif
 128       call vec_and_deriv
 129 #ifdef TIMING
 130       time_vec=time_vec+MPI_Wtime()-time01
 131 #endif
 132 c      print *,"Processor",myrank," left VEC_AND_DERIV"
 133       if (ipot.lt.6) then
 134 #ifdef SPLITELE
 135          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
 136      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 137      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 138      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 139 #else
 140          if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
 141      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 142      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 143      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 144 #endif
 145             call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
 146          else
 147             ees=0.0d0
 148             evdw1=0.0d0
 149             eel_loc=0.0d0
 150             eello_turn3=0.0d0
 151             eello_turn4=0.0d0
 152          endif
 153       else
 154 c        write (iout,*) "Soft-spheer ELEC potential"
 155         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
 156      &   eello_turn4)
 157       endif
 158 c      print *,"Processor",myrank," computed UELEC"
 159 C
 160 C Calculate excluded-volume interaction energy between peptide groups
 161 C and side chains.
 162 C
 163       if (ipot.lt.6) then
 164        if(wscp.gt.0d0) then
 165         call escp(evdw2,evdw2_14)
 166        else
 167         evdw2=0
 168         evdw2_14=0
 169        endif
 170       else
 171 c        write (iout,*) "Soft-sphere SCP potential"
 172         call escp_soft_sphere(evdw2,evdw2_14)
 173       endif
 174 c
 175 c Calculate the bond-stretching energy
 176 c
 177       call ebond(estr)
 178 C
 179 C Calculate the disulfide-bridge and other energy and the contributions
 180 C from other distance constraints.
 181 cd    print *,'Calling EHPB'
 182       call edis(ehpb)
 183 cd    print *,'EHPB exitted succesfully.'
 184 C
 185 C Calculate the virtual-bond-angle energy.
 186 C
 187       if (wang.gt.0d0) then
 188         call ebend(ebe)
 189       else
 190         ebe=0
 191       endif
 192 c      print *,"Processor",myrank," computed UB"
 193 C
 194 C Calculate the SC local energy.
 195 C
 196       call esc(escloc)
 197 c      print *,"Processor",myrank," computed USC"
 198 C
 199 C Calculate the virtual-bond torsional energy.
 200 C
 201 cd    print *,'nterm=',nterm
 202       if (wtor.gt.0) then
 203        call etor(etors,edihcnstr)
 204       else
 205        etors=0
 206        edihcnstr=0
 207       endif
 208 c      print *,"Processor",myrank," computed Utor"
 209 C
 210 C 6/23/01 Calculate double-torsional energy
 211 C
 212       if (wtor_d.gt.0) then
 213        call etor_d(etors_d)
 214       else
 215        etors_d=0
 216       endif
 217 c      print *,"Processor",myrank," computed Utord"
 218 C
 219 C 21/5/07 Calculate local sicdechain correlation energy
 220 C
 221       if (wsccor.gt.0.0d0) then
 222         call eback_sc_corr(esccor)
 223       else
 224         esccor=0.0d0
 225       endif
 226 c      print *,"Processor",myrank," computed Usccorr"
 227 C
 228 C 12/1/95 Multi-body terms
 229 C
 230       n_corr=0
 231       n_corr1=0
 232       if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
 233      &    .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
 234          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
 235 cd         write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
 236 cd     &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
 237       else
 238          ecorr=0.0d0
 239          ecorr5=0.0d0
 240          ecorr6=0.0d0
 241          eturn6=0.0d0
 242       endif
 243       if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
 244          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
 245 cd         write (iout,*) "multibody_hb ecorr",ecorr
 246       endif
 247 c      print *,"Processor",myrank," computed Ucorr"
 248 C
 249 C If performing constraint dynamics, call the constraint energy
 250 C  after the equilibration time
 251       if(usampl.and.totT.gt.eq_time) then
 252          call EconstrQ
 253          call Econstr_back
 254       else
 255          Uconst=0.0d0
 256          Uconst_back=0.0d0
 257       endif
 258 #ifdef TIMING
 259       time_enecalc=time_enecalc+MPI_Wtime()-time00
 260 #endif
 261 c      print *,"Processor",myrank," computed Uconstr"
 262 #ifdef TIMING
 263       time00=MPI_Wtime()
 264 #endif
 265 c
 266 C Sum the energies
 267 C
 268       energia(1)=evdw
 269 #ifdef SCP14
 270       energia(2)=evdw2-evdw2_14
 271       energia(18)=evdw2_14
 272 #else
 273       energia(2)=evdw2
 274       energia(18)=0.0d0
 275 #endif
 276 #ifdef SPLITELE
 277       energia(3)=ees
 278       energia(16)=evdw1
 279 #else
 280       energia(3)=ees+evdw1
 281       energia(16)=0.0d0
 282 #endif
 283       energia(4)=ecorr
 284       energia(5)=ecorr5
 285       energia(6)=ecorr6
 286       energia(7)=eel_loc
 287       energia(8)=eello_turn3
 288       energia(9)=eello_turn4
 289       energia(10)=eturn6
 290       energia(11)=ebe
 291       energia(12)=escloc
 292       energia(13)=etors
 293       energia(14)=etors_d
 294       energia(15)=ehpb
 295       energia(19)=edihcnstr
 296       energia(17)=estr
 297       energia(20)=Uconst+Uconst_back
 298       energia(21)=esccor
 299 c      print *," Processor",myrank," calls SUM_ENERGY"
 300       call sum_energy(energia,.true.)
 301 c      print *," Processor",myrank," left SUM_ENERGY"
 302 #ifdef TIMING
 303       time_sumene=time_sumene+MPI_Wtime()-time00
 304 #endif
 305       return
 306       end
 307 c-------------------------------------------------------------------------------
 308       subroutine sum_energy(energia,reduce)
 309       implicit real*8 (a-h,o-z)
 310       include 'DIMENSIONS'
 311 #ifndef ISNAN
 312       external proc_proc
 313 #ifdef WINPGI
 314 cMS$ATTRIBUTES C ::  proc_proc
 315 #endif
 316 #endif
 317 #ifdef MPI
 318       include "mpif.h"
 319 #endif
 320       include 'COMMON.SETUP'
 321       include 'COMMON.IOUNITS'
 322       double precision energia(0:n_ene),enebuff(0:n_ene+1)
 323       include 'COMMON.FFIELD'
 324       include 'COMMON.DERIV'
 325       include 'COMMON.INTERACT'
 326       include 'COMMON.SBRIDGE'
 327       include 'COMMON.CHAIN'
 328       include 'COMMON.VAR'
 329       include 'COMMON.CONTROL'
 330       include 'COMMON.TIME1'
 331       logical reduce
 332 #ifdef MPI
 333       if (nfgtasks.gt.1 .and. reduce) then
 334 #ifdef DEBUG
 335         write (iout,*) "energies before REDUCE"
 336         call enerprint(energia)
 337         call flush(iout)
 338 #endif
 339         do i=0,n_ene
 340           enebuff(i)=energia(i)
 341         enddo
 342         time00=MPI_Wtime()
 343         call MPI_Barrier(FG_COMM,IERR)
 344         time_barrier_e=time_barrier_e+MPI_Wtime()-time00
 345         time00=MPI_Wtime()
 346         call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
 347      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 348 #ifdef DEBUG
 349         write (iout,*) "energies after REDUCE"
 350         call enerprint(energia)
 351         call flush(iout)
 352 #endif
 353         time_Reduce=time_Reduce+MPI_Wtime()-time00
 354       endif
 355       if (fg_rank.eq.0) then
 356 #endif
 357       evdw=energia(1)
 358 #ifdef SCP14
 359       evdw2=energia(2)+energia(18)
 360       evdw2_14=energia(18)
 361 #else
 362       evdw2=energia(2)
 363 #endif
 364 #ifdef SPLITELE
 365       ees=energia(3)
 366       evdw1=energia(16)
 367 #else
 368       ees=energia(3)
 369       evdw1=0.0d0
 370 #endif
 371       ecorr=energia(4)
 372       ecorr5=energia(5)
 373       ecorr6=energia(6)
 374       eel_loc=energia(7)
 375       eello_turn3=energia(8)
 376       eello_turn4=energia(9)
 377       eturn6=energia(10)
 378       ebe=energia(11)
 379       escloc=energia(12)
 380       etors=energia(13)
 381       etors_d=energia(14)
 382       ehpb=energia(15)
 383       edihcnstr=energia(19)
 384       estr=energia(17)
 385       Uconst=energia(20)
 386       esccor=energia(21)
 387 #ifdef SPLITELE
 388       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
 389      & +wang*ebe+wtor*etors+wscloc*escloc
 390      & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
 391      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
 392      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
 393      & +wbond*estr+Uconst+wsccor*esccor
 394 #else
 395       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
 396      & +wang*ebe+wtor*etors+wscloc*escloc
 397      & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
 398      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
 399      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
 400      & +wbond*estr+Uconst+wsccor*esccor
 401 #endif
 402       energia(0)=etot
 403 c detecting NaNQ
 404 #ifdef ISNAN
 405 #ifdef AIX
 406       if (isnan(etot).ne.0) energia(0)=1.0d+99
 407 #else
 408       if (isnan(etot)) energia(0)=1.0d+99
 409 #endif
 410 #else
 411       i=0
 412 #ifdef WINPGI
 413       idumm=proc_proc(etot,i)
 414 #else
 415       call proc_proc(etot,i)
 416 #endif
 417       if(i.eq.1)energia(0)=1.0d+99
 418 #endif
 419 #ifdef MPI
 420       endif
 421 #endif
 422       return
 423       end
 424 c-------------------------------------------------------------------------------
 425       subroutine sum_gradient
 426       implicit real*8 (a-h,o-z)
 427       include 'DIMENSIONS'
 428 #ifndef ISNAN
 429       external proc_proc
 430 #ifdef WINPGI
 431 cMS$ATTRIBUTES C ::  proc_proc
 432 #endif
 433 #endif
 434 #ifdef MPI
 435       include 'mpif.h'
 436       double precision gradbufc(3,maxres),gradbufx(3,maxres),
 437      &  glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
 438 #endif
 439       include 'COMMON.SETUP'
 440       include 'COMMON.IOUNITS'
 441       include 'COMMON.FFIELD'
 442       include 'COMMON.DERIV'
 443       include 'COMMON.INTERACT'
 444       include 'COMMON.SBRIDGE'
 445       include 'COMMON.CHAIN'
 446       include 'COMMON.VAR'
 447       include 'COMMON.CONTROL'
 448       include 'COMMON.TIME1'
 449       include 'COMMON.MAXGRAD'
 450       include 'COMMON.SCCOR'
 451 #ifdef TIMING
 452       time01=MPI_Wtime()
 453 #endif
 454 #ifdef DEBUG
 455       write (iout,*) "sum_gradient gvdwc, gvdwx"
 456       do i=1,nres
 457         write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
 458      &   i,(gvdwx(j,i),j=1,3),(gvdwc(j,i),j=1,3)
 459       enddo
 460       call flush(iout)
 461 #endif
 462 #ifdef MPI
 463 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
 464         if (nfgtasks.gt.1 .and. fg_rank.eq.0)
 465      &    call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
 466 #endif
 467 C
 468 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
 469 C            in virtual-bond-vector coordinates
 470 C
 471 #ifdef DEBUG
 472 c      write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
 473 c      do i=1,nres-1
 474 c        write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
 475 c     &   i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
 476 c      enddo
 477 c      write (iout,*) "gel_loc_tur3 gel_loc_turn4"
 478 c      do i=1,nres-1
 479 c        write (iout,'(i5,3f10.5,2x,f10.5)')
 480 c     &  i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
 481 c      enddo
 482       write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
 483       do i=1,nres
 484         write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
 485      &   i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
 486      &   g_corr5_loc(i)
 487       enddo
 488       call flush(iout)
 489 #endif
 490 #ifdef SPLITELE
 491       do i=1,nct
 492         do j=1,3
 493           gradbufc(j,i)=wsc*gvdwc(j,i)+
 494      &                wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
 495      &                welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
 496      &                wel_loc*gel_loc_long(j,i)+
 497      &                wcorr*gradcorr_long(j,i)+
 498      &                wcorr5*gradcorr5_long(j,i)+
 499      &                wcorr6*gradcorr6_long(j,i)+
 500      &                wturn6*gcorr6_turn_long(j,i)+
 501      &                wstrain*ghpbc(j,i)
 502         enddo
 503       enddo
 504 #else
 505       do i=1,nct
 506         do j=1,3
 507           gradbufc(j,i)=wsc*gvdwc(j,i)+
 508      &                wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
 509      &                welec*gelc_long(j,i)+
 510      &                wbond*gradb(j,i)+
 511      &                wel_loc*gel_loc_long(j,i)+
 512      &                wcorr*gradcorr_long(j,i)+
 513      &                wcorr5*gradcorr5_long(j,i)+
 514      &                wcorr6*gradcorr6_long(j,i)+
 515      &                wturn6*gcorr6_turn_long(j,i)+
 516      &                wstrain*ghpbc(j,i)
 517         enddo
 518       enddo
 519 #endif
 520 #ifdef MPI
 521       if (nfgtasks.gt.1) then
 522       time00=MPI_Wtime()
 523 #ifdef DEBUG
 524       write (iout,*) "gradbufc before allreduce"
 525       do i=1,nres
 526         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 527       enddo
 528       call flush(iout)
 529 #endif
 530       do i=1,nres
 531         do j=1,3
 532           gradbufc_sum(j,i)=gradbufc(j,i)
 533         enddo
 534       enddo
 535 c      call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
 536 c     &    MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
 537 c      time_reduce=time_reduce+MPI_Wtime()-time00
 538 #ifdef DEBUG
 539 c      write (iout,*) "gradbufc_sum after allreduce"
 540 c      do i=1,nres
 541 c        write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
 542 c      enddo
 543 c      call flush(iout)
 544 #endif
 545 #ifdef TIMING
 546 c      time_allreduce=time_allreduce+MPI_Wtime()-time00
 547 #endif
 548       do i=nnt,nres
 549         do k=1,3
 550           gradbufc(k,i)=0.0d0
 551         enddo
 552       enddo
 553 #ifdef DEBUG
 554       write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
 555       write (iout,*) (i," jgrad_start",jgrad_start(i),
 556      &                  " jgrad_end  ",jgrad_end(i),
 557      &                  i=igrad_start,igrad_end)
 558 #endif
 559 c
 560 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
 561 c do not parallelize this part.
 562 c
 563 c      do i=igrad_start,igrad_end
 564 c        do j=jgrad_start(i),jgrad_end(i)
 565 c          do k=1,3
 566 c            gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
 567 c          enddo
 568 c        enddo
 569 c      enddo
 570       do j=1,3
 571         gradbufc(j,nres-1)=gradbufc_sum(j,nres)
 572       enddo
 573       do i=nres-2,nnt,-1
 574         do j=1,3
 575           gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
 576         enddo
 577       enddo
 578 #ifdef DEBUG
 579       write (iout,*) "gradbufc after summing"
 580       do i=1,nres
 581         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 582       enddo
 583       call flush(iout)
 584 #endif
 585       else
 586 #endif
 587 #ifdef DEBUG
 588       write (iout,*) "gradbufc"
 589       do i=1,nres
 590         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 591       enddo
 592       call flush(iout)
 593 #endif
 594       do i=1,nres
 595         do j=1,3
 596           gradbufc_sum(j,i)=gradbufc(j,i)
 597           gradbufc(j,i)=0.0d0
 598         enddo
 599       enddo
 600       do j=1,3
 601         gradbufc(j,nres-1)=gradbufc_sum(j,nres)
 602       enddo
 603       do i=nres-2,nnt,-1
 604         do j=1,3
 605           gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
 606         enddo
 607       enddo
 608 c      do i=nnt,nres-1
 609 c        do k=1,3
 610 c          gradbufc(k,i)=0.0d0
 611 c        enddo
 612 c        do j=i+1,nres
 613 c          do k=1,3
 614 c            gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
 615 c          enddo
 616 c        enddo
 617 c      enddo
 618 #ifdef DEBUG
 619       write (iout,*) "gradbufc after summing"
 620       do i=1,nres
 621         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 622       enddo
 623       call flush(iout)
 624 #endif
 625 #ifdef MPI
 626       endif
 627 #endif
 628       do k=1,3
 629         gradbufc(k,nres)=0.0d0
 630       enddo
 631       do i=1,nct
 632         do j=1,3
 633 #ifdef SPLITELE
 634           gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
 635      &                wel_loc*gel_loc(j,i)+
 636      &                0.5d0*(wscp*gvdwc_scpp(j,i)+
 637      &                welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
 638      &                wel_loc*gel_loc_long(j,i)+
 639      &                wcorr*gradcorr_long(j,i)+
 640      &                wcorr5*gradcorr5_long(j,i)+
 641      &                wcorr6*gradcorr6_long(j,i)+
 642      &                wturn6*gcorr6_turn_long(j,i))+
 643      &                wbond*gradb(j,i)+
 644      &                wcorr*gradcorr(j,i)+
 645      &                wturn3*gcorr3_turn(j,i)+
 646      &                wturn4*gcorr4_turn(j,i)+
 647      &                wcorr5*gradcorr5(j,i)+
 648      &                wcorr6*gradcorr6(j,i)+
 649      &                wturn6*gcorr6_turn(j,i)+
 650      &                wsccor*gsccorc(j,i)
 651      &               +wscloc*gscloc(j,i)
 652 #else
 653           gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
 654      &                wel_loc*gel_loc(j,i)+
 655      &                0.5d0*(wscp*gvdwc_scpp(j,i)+
 656      &                welec*gelc_long(j,i)
 657      &                wel_loc*gel_loc_long(j,i)+
 658      &                wcorr*gcorr_long(j,i)+
 659      &                wcorr5*gradcorr5_long(j,i)+
 660      &                wcorr6*gradcorr6_long(j,i)+
 661      &                wturn6*gcorr6_turn_long(j,i))+
 662      &                wbond*gradb(j,i)+
 663      &                wcorr*gradcorr(j,i)+
 664      &                wturn3*gcorr3_turn(j,i)+
 665      &                wturn4*gcorr4_turn(j,i)+
 666      &                wcorr5*gradcorr5(j,i)+
 667      &                wcorr6*gradcorr6(j,i)+
 668      &                wturn6*gcorr6_turn(j,i)+
 669      &                wsccor*gsccorc(j,i)
 670      &               +wscloc*gscloc(j,i)
 671 #endif
 672           gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
 673      &                  wbond*gradbx(j,i)+
 674      &                  wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
 675      &                  wsccor*gsccorx(j,i)
 676      &                 +wscloc*gsclocx(j,i)
 677         enddo
 678       enddo
 679 #ifdef DEBUG
 680       write (iout,*) "gloc before adding corr"
 681       do i=1,4*nres
 682         write (iout,*) i,gloc(i,icg)
 683       enddo
 684 #endif
 685       do i=1,nres-3
 686         gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
 687      &   +wcorr5*g_corr5_loc(i)
 688      &   +wcorr6*g_corr6_loc(i)
 689      &   +wturn4*gel_loc_turn4(i)
 690      &   +wturn3*gel_loc_turn3(i)
 691      &   +wturn6*gel_loc_turn6(i)
 692      &   +wel_loc*gel_loc_loc(i)
 693       enddo
 694 #ifdef DEBUG
 695       write (iout,*) "gloc after adding corr"
 696       do i=1,4*nres
 697         write (iout,*) i,gloc(i,icg)
 698       enddo
 699 #endif
 700 #ifdef MPI
 701       if (nfgtasks.gt.1) then
 702         do j=1,3
 703           do i=1,nres
 704             gradbufc(j,i)=gradc(j,i,icg)
 705             gradbufx(j,i)=gradx(j,i,icg)
 706           enddo
 707         enddo
 708         do i=1,4*nres
 709           glocbuf(i)=gloc(i,icg)
 710         enddo
 711 #define DEBUG
 712 #ifdef DEBUG
 713       write (iout,*) "gloc_sc before reduce"
 714       do i=1,nres
 715        do j=1,1
 716         write (iout,*) i,j,gloc_sc(j,i,icg)
 717        enddo
 718       enddo
 719 #endif
 720 #undef DEBUG
 721         do i=1,nres
 722          do j=1,3
 723           gloc_scbuf(j,i)=gloc_sc(j,i,icg)
 724          enddo
 725         enddo
 726         time00=MPI_Wtime()
 727         call MPI_Barrier(FG_COMM,IERR)
 728         time_barrier_g=time_barrier_g+MPI_Wtime()-time00
 729         time00=MPI_Wtime()
 730         call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
 731      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 732         call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
 733      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 734         call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
 735      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 736         time_reduce=time_reduce+MPI_Wtime()-time00
 737         call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
 738      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 739         time_reduce=time_reduce+MPI_Wtime()-time00
 740 #define DEBUG
 741 #ifdef DEBUG
 742       write (iout,*) "gloc_sc after reduce"
 743       do i=1,nres
 744        do j=1,1
 745         write (iout,*) i,j,gloc_sc(j,i,icg)
 746        enddo
 747       enddo
 748 #endif
 749 #undef DEBUG
 750 #ifdef DEBUG
 751       write (iout,*) "gloc after reduce"
 752       do i=1,4*nres
 753         write (iout,*) i,gloc(i,icg)
 754       enddo
 755 #endif
 756       endif
 757 #endif
 758       if (gnorm_check) then
 759 c
 760 c Compute the maximum elements of the gradient
 761 c
 762       gvdwc_max=0.0d0
 763       gvdwc_scp_max=0.0d0
 764       gelc_max=0.0d0
 765       gvdwpp_max=0.0d0
 766       gradb_max=0.0d0
 767       ghpbc_max=0.0d0
 768       gradcorr_max=0.0d0
 769       gel_loc_max=0.0d0
 770       gcorr3_turn_max=0.0d0
 771       gcorr4_turn_max=0.0d0
 772       gradcorr5_max=0.0d0
 773       gradcorr6_max=0.0d0
 774       gcorr6_turn_max=0.0d0
 775       gsccorc_max=0.0d0
 776       gscloc_max=0.0d0
 777       gvdwx_max=0.0d0
 778       gradx_scp_max=0.0d0
 779       ghpbx_max=0.0d0
 780       gradxorr_max=0.0d0
 781       gsccorx_max=0.0d0
 782       gsclocx_max=0.0d0
 783       do i=1,nct
 784         gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
 785         if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
 786         gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
 787         if (gvdwc_scp_norm.gt.gvdwc_scp_max)
 788      &   gvdwc_scp_max=gvdwc_scp_norm
 789         gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
 790         if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
 791         gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
 792         if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
 793         gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
 794         if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
 795         ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
 796         if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
 797         gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
 798         if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
 799         gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
 800         if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
 801         gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
 802      &    gcorr3_turn(1,i)))
 803         if (gcorr3_turn_norm.gt.gcorr3_turn_max)
 804      &    gcorr3_turn_max=gcorr3_turn_norm
 805         gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
 806      &    gcorr4_turn(1,i)))
 807         if (gcorr4_turn_norm.gt.gcorr4_turn_max)
 808      &    gcorr4_turn_max=gcorr4_turn_norm
 809         gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
 810         if (gradcorr5_norm.gt.gradcorr5_max)
 811      &    gradcorr5_max=gradcorr5_norm
 812         gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
 813         if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
 814         gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
 815      &    gcorr6_turn(1,i)))
 816         if (gcorr6_turn_norm.gt.gcorr6_turn_max)
 817      &    gcorr6_turn_max=gcorr6_turn_norm
 818         gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
 819         if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
 820         gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
 821         if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
 822         gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
 823         if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
 824         gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
 825         if (gradx_scp_norm.gt.gradx_scp_max)
 826      &    gradx_scp_max=gradx_scp_norm
 827         ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
 828         if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
 829         gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
 830         if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
 831         gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
 832         if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
 833         gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
 834         if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
 835       enddo
 836       if (gradout) then
 837 #ifdef AIX
 838         open(istat,file=statname,position="append")
 839 #else
 840         open(istat,file=statname,access="append")
 841 #endif
 842         write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
 843      &     gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
 844      &     gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
 845      &     gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
 846      &     gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
 847      &     gsccorx_max,gsclocx_max
 848         close(istat)
 849         if (gvdwc_max.gt.1.0d4) then
 850           write (iout,*) "gvdwc gvdwx gradb gradbx"
 851           do i=nnt,nct
 852             write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
 853      &        gradb(j,i),gradbx(j,i),j=1,3)
 854           enddo
 855           call pdbout(0.0d0,'cipiszcze',iout)
 856           call flush(iout)
 857         endif
 858       endif
 859       endif
 860 #ifdef DEBUG
 861       write (iout,*) "gradc gradx gloc"
 862       do i=1,nres
 863         write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
 864      &   i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
 865       enddo
 866 #endif
 867 #ifdef TIMING
 868       time_sumgradient=time_sumgradient+MPI_Wtime()-time01
 869 #endif
 870       return
 871       end
 872 c-------------------------------------------------------------------------------
 873       subroutine rescale_weights(t_bath)
 874       implicit real*8 (a-h,o-z)
 875       include 'DIMENSIONS'
 876       include 'COMMON.IOUNITS'
 877       include 'COMMON.FFIELD'
 878       include 'COMMON.SBRIDGE'
 879       double precision kfac /2.4d0/
 880       double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
 881 c      facT=temp0/t_bath
 882 c      facT=2*temp0/(t_bath+temp0)
 883       if (rescale_mode.eq.0) then
 884         facT=1.0d0
 885         facT2=1.0d0
 886         facT3=1.0d0
 887         facT4=1.0d0
 888         facT5=1.0d0
 889       else if (rescale_mode.eq.1) then
 890         facT=kfac/(kfac-1.0d0+t_bath/temp0)
 891         facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
 892         facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
 893         facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
 894         facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
 895       else if (rescale_mode.eq.2) then
 896         x=t_bath/temp0
 897         x2=x*x
 898         x3=x2*x
 899         x4=x3*x
 900         x5=x4*x
 901         facT=licznik/dlog(dexp(x)+dexp(-x))
 902         facT2=licznik/dlog(dexp(x2)+dexp(-x2))
 903         facT3=licznik/dlog(dexp(x3)+dexp(-x3))
 904         facT4=licznik/dlog(dexp(x4)+dexp(-x4))
 905         facT5=licznik/dlog(dexp(x5)+dexp(-x5))
 906       else
 907         write (iout,*) "Wrong RESCALE_MODE",rescale_mode
 908         write (*,*) "Wrong RESCALE_MODE",rescale_mode
 909 #ifdef MPI
 910        call MPI_Finalize(MPI_COMM_WORLD,IERROR)
 911 #endif
 912        stop 555
 913       endif
 914       welec=weights(3)*fact
 915       wcorr=weights(4)*fact3
 916       wcorr5=weights(5)*fact4
 917       wcorr6=weights(6)*fact5
 918       wel_loc=weights(7)*fact2
 919       wturn3=weights(8)*fact2
 920       wturn4=weights(9)*fact3
 921       wturn6=weights(10)*fact5
 922       wtor=weights(13)*fact
 923       wtor_d=weights(14)*fact2
 924       wsccor=weights(21)*fact
 925
 926       return
 927       end
 928 C------------------------------------------------------------------------
 929       subroutine enerprint(energia)
 930       implicit real*8 (a-h,o-z)
 931       include 'DIMENSIONS'
 932       include 'COMMON.IOUNITS'
 933       include 'COMMON.FFIELD'
 934       include 'COMMON.SBRIDGE'
 935       include 'COMMON.MD'
 936       double precision energia(0:n_ene)
 937       etot=energia(0)
 938       evdw=energia(1)
 939       evdw2=energia(2)
 940 #ifdef SCP14
 941       evdw2=energia(2)+energia(18)
 942 #else
 943       evdw2=energia(2)
 944 #endif
 945       ees=energia(3)
 946 #ifdef SPLITELE
 947       evdw1=energia(16)
 948 #endif
 949       ecorr=energia(4)
 950       ecorr5=energia(5)
 951       ecorr6=energia(6)
 952       eel_loc=energia(7)
 953       eello_turn3=energia(8)
 954       eello_turn4=energia(9)
 955       eello_turn6=energia(10)
 956       ebe=energia(11)
 957       escloc=energia(12)
 958       etors=energia(13)
 959       etors_d=energia(14)
 960       ehpb=energia(15)
 961       edihcnstr=energia(19)
 962       estr=energia(17)
 963       Uconst=energia(20)
 964       esccor=energia(21)
 965 #ifdef SPLITELE
 966       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
 967      &  estr,wbond,ebe,wang,
 968      &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
 969      &  ecorr,wcorr,
 970      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
 971      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
 972      &  edihcnstr,ebr*nss,
 973      &  Uconst,etot
 974    10 format (/'Virtual-chain energies:'//
 975      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
 976      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
 977      & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
 978      & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
 979      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
 980      & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
 981      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
 982      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
 983      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
 984      & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
 985      & ' (SS bridges & dist. cnstr.)'/
 986      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
 987      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
 988      & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
 989      & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
 990      & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
 991      & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
 992      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
 993      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
 994      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
 995      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
 996      & 'UCONST= ',1pE16.6,' (Constraint energy)'/
 997      & 'ETOT=  ',1pE16.6,' (total)')
 998 #else
 999       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1000      &  estr,wbond,ebe,wang,
1001      &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1002      &  ecorr,wcorr,
1003      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1004      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1005      &  ebr*nss,Uconst,etot
1006    10 format (/'Virtual-chain energies:'//
1007      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1008      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1009      & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1010      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1011      & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1012      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1013      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1014      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1015      & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
1016      & ' (SS bridges & dist. cnstr.)'/
1017      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1018      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1019      & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1020      & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1021      & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1022      & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1023      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1024      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1025      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1026      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1027      & 'UCONST=',1pE16.6,' (Constraint energy)'/
1028      & 'ETOT=  ',1pE16.6,' (total)')
1029 #endif
1030       return
1031       end
1032 C-----------------------------------------------------------------------
1033       subroutine elj(evdw)
1034 C
1035 C This subroutine calculates the interaction energy of nonbonded side chains
1036 C assuming the LJ potential of interaction.
1037 C
1038       implicit real*8 (a-h,o-z)
1039       include 'DIMENSIONS'
1040       parameter (accur=1.0d-10)
1041       include 'COMMON.GEO'
1042       include 'COMMON.VAR'
1043       include 'COMMON.LOCAL'
1044       include 'COMMON.CHAIN'
1045       include 'COMMON.DERIV'
1046       include 'COMMON.INTERACT'
1047       include 'COMMON.TORSION'
1048       include 'COMMON.SBRIDGE'
1049       include 'COMMON.NAMES'
1050       include 'COMMON.IOUNITS'
1051       include 'COMMON.CONTACTS'
1052       dimension gg(3)
1053 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1054       evdw=0.0D0
1055       do i=iatsc_s,iatsc_e
1056         itypi=iabs(itype(i))
1057         if (itypi.eq.ntyp1) cycle
1058         itypi1=iabs(itype(i+1))
1059         xi=c(1,nres+i)
1060         yi=c(2,nres+i)
1061         zi=c(3,nres+i)
1062 C Change 12/1/95
1063         num_conti=0
1064 C
1065 C Calculate SC interaction energy.
1066 C
1067         do iint=1,nint_gr(i)
1068 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1069 cd   &                  'iend=',iend(i,iint)
1070           do j=istart(i,iint),iend(i,iint)
1071             itypj=iabs(itype(j))
1072             if (itypj.eq.ntyp1) cycle
1073             xj=c(1,nres+j)-xi
1074             yj=c(2,nres+j)-yi
1075             zj=c(3,nres+j)-zi
1076 C Change 12/1/95 to calculate four-body interactions
1077             rij=xj*xj+yj*yj+zj*zj
1078             rrij=1.0D0/rij
1079 c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1080             eps0ij=eps(itypi,itypj)
1081             fac=rrij**expon2
1082             e1=fac*fac*aa(itypi,itypj)
1083             e2=fac*bb(itypi,itypj)
1084             evdwij=e1+e2
1085 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1086 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1087 cd          write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1088 cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1089 cd   &        bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1090 cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
1091             evdw=evdw+evdwij
1092 C
1093 C Calculate the components of the gradient in DC and X
1094 C
1095             fac=-rrij*(e1+evdwij)
1096             gg(1)=xj*fac
1097             gg(2)=yj*fac
1098             gg(3)=zj*fac
1099             do k=1,3
1100               gvdwx(k,i)=gvdwx(k,i)-gg(k)
1101               gvdwx(k,j)=gvdwx(k,j)+gg(k)
1102               gvdwc(k,i)=gvdwc(k,i)-gg(k)
1103               gvdwc(k,j)=gvdwc(k,j)+gg(k)
1104             enddo
1105 cgrad            do k=i,j-1
1106 cgrad              do l=1,3
1107 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
1108 cgrad              enddo
1109 cgrad            enddo
1110 C
1111 C 12/1/95, revised on 5/20/97
1112 C
1113 C Calculate the contact function. The ith column of the array JCONT will
1114 C contain the numbers of atoms that make contacts with the atom I (of numbers
1115 C greater than I). The arrays FACONT and GACONT will contain the values of
1116 C the contact function and its derivative.
1117 C
1118 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1119 c           if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1120 C Uncomment next line, if the correlation interactions are contact function only
1121             if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1122               rij=dsqrt(rij)
1123               sigij=sigma(itypi,itypj)
1124               r0ij=rs0(itypi,itypj)
1125 C
1126 C Check whether the SC's are not too far to make a contact.
1127 C
1128               rcut=1.5d0*r0ij
1129               call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1130 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1131 C
1132               if (fcont.gt.0.0D0) then
1133 C If the SC-SC distance if close to sigma, apply spline.
1134 cAdam           call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1135 cAdam &             fcont1,fprimcont1)
1136 cAdam           fcont1=1.0d0-fcont1
1137 cAdam           if (fcont1.gt.0.0d0) then
1138 cAdam             fprimcont=fprimcont*fcont1+fcont*fprimcont1
1139 cAdam             fcont=fcont*fcont1
1140 cAdam           endif
1141 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1142 cga             eps0ij=1.0d0/dsqrt(eps0ij)
1143 cga             do k=1,3
1144 cga               gg(k)=gg(k)*eps0ij
1145 cga             enddo
1146 cga             eps0ij=-evdwij*eps0ij
1147 C Uncomment for AL's type of SC correlation interactions.
1148 cadam           eps0ij=-evdwij
1149                 num_conti=num_conti+1
1150                 jcont(num_conti,i)=j
1151                 facont(num_conti,i)=fcont*eps0ij
1152                 fprimcont=eps0ij*fprimcont/rij
1153                 fcont=expon*fcont
1154 cAdam           gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1155 cAdam           gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1156 cAdam           gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1157 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1158                 gacont(1,num_conti,i)=-fprimcont*xj
1159                 gacont(2,num_conti,i)=-fprimcont*yj
1160                 gacont(3,num_conti,i)=-fprimcont*zj
1161 cd              write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1162 cd              write (iout,'(2i3,3f10.5)')
1163 cd   &           i,j,(gacont(kk,num_conti,i),kk=1,3)
1164               endif
1165             endif
1166           enddo      ! j
1167         enddo        ! iint
1168 C Change 12/1/95
1169         num_cont(i)=num_conti
1170       enddo          ! i
1171       do i=1,nct
1172         do j=1,3
1173           gvdwc(j,i)=expon*gvdwc(j,i)
1174           gvdwx(j,i)=expon*gvdwx(j,i)
1175         enddo
1176       enddo
1177 C******************************************************************************
1178 C
1179 C                              N O T E !!!
1180 C
1181 C To save time, the factor of EXPON has been extracted from ALL components
1182 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1183 C use!
1184 C
1185 C******************************************************************************
1186       return
1187       end
1188 C-----------------------------------------------------------------------------
1189       subroutine eljk(evdw)
1190 C
1191 C This subroutine calculates the interaction energy of nonbonded side chains
1192 C assuming the LJK potential of interaction.
1193 C
1194       implicit real*8 (a-h,o-z)
1195       include 'DIMENSIONS'
1196       include 'COMMON.GEO'
1197       include 'COMMON.VAR'
1198       include 'COMMON.LOCAL'
1199       include 'COMMON.CHAIN'
1200       include 'COMMON.DERIV'
1201       include 'COMMON.INTERACT'
1202       include 'COMMON.IOUNITS'
1203       include 'COMMON.NAMES'
1204       dimension gg(3)
1205       logical scheck
1206 c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1207       evdw=0.0D0
1208       do i=iatsc_s,iatsc_e
1209         itypi=iabs(itype(i))
1210         if (itypi.eq.ntyp1) cycle
1211         itypi1=iabs(itype(i+1))
1212         xi=c(1,nres+i)
1213         yi=c(2,nres+i)
1214         zi=c(3,nres+i)
1215 C
1216 C Calculate SC interaction energy.
1217 C
1218         do iint=1,nint_gr(i)
1219           do j=istart(i,iint),iend(i,iint)
1220             itypj=iabs(itype(j))
1221             if (itypj.eq.ntyp1) cycle
1222             xj=c(1,nres+j)-xi
1223             yj=c(2,nres+j)-yi
1224             zj=c(3,nres+j)-zi
1225             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1226             fac_augm=rrij**expon
1227             e_augm=augm(itypi,itypj)*fac_augm
1228             r_inv_ij=dsqrt(rrij)
1229             rij=1.0D0/r_inv_ij
1230             r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1231             fac=r_shift_inv**expon
1232             e1=fac*fac*aa(itypi,itypj)
1233             e2=fac*bb(itypi,itypj)
1234             evdwij=e_augm+e1+e2
1235 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1236 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1237 cd          write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1238 cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1239 cd   &        bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1240 cd   &        sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1241 cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
1242             evdw=evdw+evdwij
1243 C
1244 C Calculate the components of the gradient in DC and X
1245 C
1246             fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1247             gg(1)=xj*fac
1248             gg(2)=yj*fac
1249             gg(3)=zj*fac
1250             do k=1,3
1251               gvdwx(k,i)=gvdwx(k,i)-gg(k)
1252               gvdwx(k,j)=gvdwx(k,j)+gg(k)
1253               gvdwc(k,i)=gvdwc(k,i)-gg(k)
1254               gvdwc(k,j)=gvdwc(k,j)+gg(k)
1255             enddo
1256 cgrad            do k=i,j-1
1257 cgrad              do l=1,3
1258 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
1259 cgrad              enddo
1260 cgrad            enddo
1261           enddo      ! j
1262         enddo        ! iint
1263       enddo          ! i
1264       do i=1,nct
1265         do j=1,3
1266           gvdwc(j,i)=expon*gvdwc(j,i)
1267           gvdwx(j,i)=expon*gvdwx(j,i)
1268         enddo
1269       enddo
1270       return
1271       end
1272 C-----------------------------------------------------------------------------
1273       subroutine ebp(evdw)
1274 C
1275 C This subroutine calculates the interaction energy of nonbonded side chains
1276 C assuming the Berne-Pechukas potential of interaction.
1277 C
1278       implicit real*8 (a-h,o-z)
1279       include 'DIMENSIONS'
1280       include 'COMMON.GEO'
1281       include 'COMMON.VAR'
1282       include 'COMMON.LOCAL'
1283       include 'COMMON.CHAIN'
1284       include 'COMMON.DERIV'
1285       include 'COMMON.NAMES'
1286       include 'COMMON.INTERACT'
1287       include 'COMMON.IOUNITS'
1288       include 'COMMON.CALC'
1289       common /srutu/ icall
1290 c     double precision rrsave(maxdim)
1291       logical lprn
1292       evdw=0.0D0
1293 c     print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1294       evdw=0.0D0
1295 c     if (icall.eq.0) then
1296 c       lprn=.true.
1297 c     else
1298         lprn=.false.
1299 c     endif
1300       ind=0
1301       do i=iatsc_s,iatsc_e
1302         itypi=iabs(itype(i))
1303         if (itypi.eq.ntyp1) cycle
1304         itypi1=iabs(itype(i+1))
1305         xi=c(1,nres+i)
1306         yi=c(2,nres+i)
1307         zi=c(3,nres+i)
1308         dxi=dc_norm(1,nres+i)
1309         dyi=dc_norm(2,nres+i)
1310         dzi=dc_norm(3,nres+i)
1311 c        dsci_inv=dsc_inv(itypi)
1312         dsci_inv=vbld_inv(i+nres)
1313 C
1314 C Calculate SC interaction energy.
1315 C
1316         do iint=1,nint_gr(i)
1317           do j=istart(i,iint),iend(i,iint)
1318             ind=ind+1
1319             itypj=iabs(itype(j))
1320             if (itypj.eq.ntyp1) cycle
1321 c            dscj_inv=dsc_inv(itypj)
1322             dscj_inv=vbld_inv(j+nres)
1323             chi1=chi(itypi,itypj)
1324             chi2=chi(itypj,itypi)
1325             chi12=chi1*chi2
1326             chip1=chip(itypi)
1327             chip2=chip(itypj)
1328             chip12=chip1*chip2
1329             alf1=alp(itypi)
1330             alf2=alp(itypj)
1331             alf12=0.5D0*(alf1+alf2)
1332 C For diagnostics only!!!
1333 c           chi1=0.0D0
1334 c           chi2=0.0D0
1335 c           chi12=0.0D0
1336 c           chip1=0.0D0
1337 c           chip2=0.0D0
1338 c           chip12=0.0D0
1339 c           alf1=0.0D0
1340 c           alf2=0.0D0
1341 c           alf12=0.0D0
1342             xj=c(1,nres+j)-xi
1343             yj=c(2,nres+j)-yi
1344             zj=c(3,nres+j)-zi
1345             dxj=dc_norm(1,nres+j)
1346             dyj=dc_norm(2,nres+j)
1347             dzj=dc_norm(3,nres+j)
1348             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1349 cd          if (icall.eq.0) then
1350 cd            rrsave(ind)=rrij
1351 cd          else
1352 cd            rrij=rrsave(ind)
1353 cd          endif
1354             rij=dsqrt(rrij)
1355 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1356             call sc_angular
1357 C Calculate whole angle-dependent part of epsilon and contributions
1358 C to its derivatives
1359             fac=(rrij*sigsq)**expon2
1360             e1=fac*fac*aa(itypi,itypj)
1361             e2=fac*bb(itypi,itypj)
1362             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1363             eps2der=evdwij*eps3rt
1364             eps3der=evdwij*eps2rt
1365             evdwij=evdwij*eps2rt*eps3rt
1366             evdw=evdw+evdwij
1367             if (lprn) then
1368             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1369             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1370 cd            write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1371 cd     &        restyp(itypi),i,restyp(itypj),j,
1372 cd     &        epsi,sigm,chi1,chi2,chip1,chip2,
1373 cd     &        eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1374 cd     &        om1,om2,om12,1.0D0/dsqrt(rrij),
1375 cd     &        evdwij
1376             endif
1377 C Calculate gradient components.
1378             e1=e1*eps1*eps2rt**2*eps3rt**2
1379             fac=-expon*(e1+evdwij)
1380             sigder=fac/sigsq
1381             fac=rrij*fac
1382 C Calculate radial part of the gradient
1383             gg(1)=xj*fac
1384             gg(2)=yj*fac
1385             gg(3)=zj*fac
1386 C Calculate the angular part of the gradient and sum add the contributions
1387 C to the appropriate components of the Cartesian gradient.
1388             call sc_grad
1389           enddo      ! j
1390         enddo        ! iint
1391       enddo          ! i
1392 c     stop
1393       return
1394       end
1395 C-----------------------------------------------------------------------------
1396       subroutine egb(evdw)
1397 C
1398 C This subroutine calculates the interaction energy of nonbonded side chains
1399 C assuming the Gay-Berne potential of interaction.
1400 C
1401       implicit real*8 (a-h,o-z)
1402       include 'DIMENSIONS'
1403       include 'COMMON.GEO'
1404       include 'COMMON.VAR'
1405       include 'COMMON.LOCAL'
1406       include 'COMMON.CHAIN'
1407       include 'COMMON.DERIV'
1408       include 'COMMON.NAMES'
1409       include 'COMMON.INTERACT'
1410       include 'COMMON.IOUNITS'
1411       include 'COMMON.CALC'
1412       include 'COMMON.CONTROL'
1413       logical lprn
1414       evdw=0.0D0
1415 ccccc      energy_dec=.false.
1416 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1417       evdw=0.0D0
1418       lprn=.false.
1419 c     if (icall.eq.0) lprn=.false.
1420       ind=0
1421       do i=iatsc_s,iatsc_e
1422         itypi=iabs(itype(i))
1423         if (itypi.eq.ntyp1) cycle
1424         itypi1=iabs(itype(i+1))
1425         xi=c(1,nres+i)
1426         yi=c(2,nres+i)
1427         zi=c(3,nres+i)
1428         dxi=dc_norm(1,nres+i)
1429         dyi=dc_norm(2,nres+i)
1430         dzi=dc_norm(3,nres+i)
1431 c        dsci_inv=dsc_inv(itypi)
1432         dsci_inv=vbld_inv(i+nres)
1433 c        write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1434 c        write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1435 C
1436 C Calculate SC interaction energy.
1437 C
1438         do iint=1,nint_gr(i)
1439           do j=istart(i,iint),iend(i,iint)
1440             ind=ind+1
1441             itypj=iabs(itype(j))
1442             if (itypj.eq.ntyp1) cycle
1443 c            dscj_inv=dsc_inv(itypj)
1444             dscj_inv=vbld_inv(j+nres)
1445 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1446 c     &       1.0d0/vbld(j+nres)
1447 c            write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1448             sig0ij=sigma(itypi,itypj)
1449             chi1=chi(itypi,itypj)
1450             chi2=chi(itypj,itypi)
1451             chi12=chi1*chi2
1452             chip1=chip(itypi)
1453             chip2=chip(itypj)
1454             chip12=chip1*chip2
1455             alf1=alp(itypi)
1456             alf2=alp(itypj)
1457             alf12=0.5D0*(alf1+alf2)
1458 C For diagnostics only!!!
1459 c           chi1=0.0D0
1460 c           chi2=0.0D0
1461 c           chi12=0.0D0
1462 c           chip1=0.0D0
1463 c           chip2=0.0D0
1464 c           chip12=0.0D0
1465 c           alf1=0.0D0
1466 c           alf2=0.0D0
1467 c           alf12=0.0D0
1468             xj=c(1,nres+j)-xi
1469             yj=c(2,nres+j)-yi
1470             zj=c(3,nres+j)-zi
1471             dxj=dc_norm(1,nres+j)
1472             dyj=dc_norm(2,nres+j)
1473             dzj=dc_norm(3,nres+j)
1474 c            write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1475 c            write (iout,*) "j",j," dc_norm",
1476 c     &       dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1477             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1478             rij=dsqrt(rrij)
1479 C Calculate angle-dependent terms of energy and contributions to their
1480 C derivatives.
1481             call sc_angular
1482             sigsq=1.0D0/sigsq
1483             sig=sig0ij*dsqrt(sigsq)
1484             rij_shift=1.0D0/rij-sig+sig0ij
1485 c for diagnostics; uncomment
1486 c            rij_shift=1.2*sig0ij
1487 C I hate to put IF's in the loops, but here don't have another choice!!!!
1488             if (rij_shift.le.0.0D0) then
1489               evdw=1.0D20
1490 cd              write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1491 cd     &        restyp(itypi),i,restyp(itypj),j,
1492 cd     &        rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1493               return
1494             endif
1495             sigder=-sig*sigsq
1496 c---------------------------------------------------------------
1497             rij_shift=1.0D0/rij_shift
1498             fac=rij_shift**expon
1499             e1=fac*fac*aa(itypi,itypj)
1500             e2=fac*bb(itypi,itypj)
1501             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1502             eps2der=evdwij*eps3rt
1503             eps3der=evdwij*eps2rt
1504 c            write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1505 c     &        " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1506             evdwij=evdwij*eps2rt*eps3rt
1507             evdw=evdw+evdwij
1508             if (lprn) then
1509             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1510             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1511             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1512      &        restyp(itypi),i,restyp(itypj),j,
1513      &        epsi,sigm,chi1,chi2,chip1,chip2,
1514      &        eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1515      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1516      &        evdwij
1517             endif
1518
1519             if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1520      &                        'evdw',i,j,evdwij
1521
1522 C Calculate gradient components.
1523             e1=e1*eps1*eps2rt**2*eps3rt**2
1524             fac=-expon*(e1+evdwij)*rij_shift
1525             sigder=fac*sigder
1526             fac=rij*fac
1527 c            fac=0.0d0
1528 C Calculate the radial part of the gradient
1529             gg(1)=xj*fac
1530             gg(2)=yj*fac
1531             gg(3)=zj*fac
1532 C Calculate angular part of the gradient.
1533             call sc_grad
1534           enddo      ! j
1535         enddo        ! iint
1536       enddo          ! i
1537 c      write (iout,*) "Number of loop steps in EGB:",ind
1538 cccc      energy_dec=.false.
1539       return
1540       end
1541 C-----------------------------------------------------------------------------
1542       subroutine egbv(evdw)
1543 C
1544 C This subroutine calculates the interaction energy of nonbonded side chains
1545 C assuming the Gay-Berne-Vorobjev potential of interaction.
1546 C
1547       implicit real*8 (a-h,o-z)
1548       include 'DIMENSIONS'
1549       include 'COMMON.GEO'
1550       include 'COMMON.VAR'
1551       include 'COMMON.LOCAL'
1552       include 'COMMON.CHAIN'
1553       include 'COMMON.DERIV'
1554       include 'COMMON.NAMES'
1555       include 'COMMON.INTERACT'
1556       include 'COMMON.IOUNITS'
1557       include 'COMMON.CALC'
1558       common /srutu/ icall
1559       logical lprn
1560       evdw=0.0D0
1561 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1562       evdw=0.0D0
1563       lprn=.false.
1564 c     if (icall.eq.0) lprn=.true.
1565       ind=0
1566       do i=iatsc_s,iatsc_e
1567         itypi=iabs(itype(i))
1568         if (itypi.eq.ntyp1) cycle
1569         itypi1=iabs(itype(i+1))
1570         xi=c(1,nres+i)
1571         yi=c(2,nres+i)
1572         zi=c(3,nres+i)
1573         dxi=dc_norm(1,nres+i)
1574         dyi=dc_norm(2,nres+i)
1575         dzi=dc_norm(3,nres+i)
1576 c        dsci_inv=dsc_inv(itypi)
1577         dsci_inv=vbld_inv(i+nres)
1578 C
1579 C Calculate SC interaction energy.
1580 C
1581         do iint=1,nint_gr(i)
1582           do j=istart(i,iint),iend(i,iint)
1583             ind=ind+1
1584             itypj=iabs(itype(j))
1585             if (itypj.eq.ntyp1) cycle
1586 c            dscj_inv=dsc_inv(itypj)
1587             dscj_inv=vbld_inv(j+nres)
1588             sig0ij=sigma(itypi,itypj)
1589             r0ij=r0(itypi,itypj)
1590             chi1=chi(itypi,itypj)
1591             chi2=chi(itypj,itypi)
1592             chi12=chi1*chi2
1593             chip1=chip(itypi)
1594             chip2=chip(itypj)
1595             chip12=chip1*chip2
1596             alf1=alp(itypi)
1597             alf2=alp(itypj)
1598             alf12=0.5D0*(alf1+alf2)
1599 C For diagnostics only!!!
1600 c           chi1=0.0D0
1601 c           chi2=0.0D0
1602 c           chi12=0.0D0
1603 c           chip1=0.0D0
1604 c           chip2=0.0D0
1605 c           chip12=0.0D0
1606 c           alf1=0.0D0
1607 c           alf2=0.0D0
1608 c           alf12=0.0D0
1609             xj=c(1,nres+j)-xi
1610             yj=c(2,nres+j)-yi
1611             zj=c(3,nres+j)-zi
1612             dxj=dc_norm(1,nres+j)
1613             dyj=dc_norm(2,nres+j)
1614             dzj=dc_norm(3,nres+j)
1615             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1616             rij=dsqrt(rrij)
1617 C Calculate angle-dependent terms of energy and contributions to their
1618 C derivatives.
1619             call sc_angular
1620             sigsq=1.0D0/sigsq
1621             sig=sig0ij*dsqrt(sigsq)
1622             rij_shift=1.0D0/rij-sig+r0ij
1623 C I hate to put IF's in the loops, but here don't have another choice!!!!
1624             if (rij_shift.le.0.0D0) then
1625               evdw=1.0D20
1626               return
1627             endif
1628             sigder=-sig*sigsq
1629 c---------------------------------------------------------------
1630             rij_shift=1.0D0/rij_shift
1631             fac=rij_shift**expon
1632             e1=fac*fac*aa(itypi,itypj)
1633             e2=fac*bb(itypi,itypj)
1634             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1635             eps2der=evdwij*eps3rt
1636             eps3der=evdwij*eps2rt
1637             fac_augm=rrij**expon
1638             e_augm=augm(itypi,itypj)*fac_augm
1639             evdwij=evdwij*eps2rt*eps3rt
1640             evdw=evdw+evdwij+e_augm
1641             if (lprn) then
1642             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1643             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1644             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1645      &        restyp(itypi),i,restyp(itypj),j,
1646      &        epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1647      &        chi1,chi2,chip1,chip2,
1648      &        eps1,eps2rt**2,eps3rt**2,
1649      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1650      &        evdwij+e_augm
1651             endif
1652 C Calculate gradient components.
1653             e1=e1*eps1*eps2rt**2*eps3rt**2
1654             fac=-expon*(e1+evdwij)*rij_shift
1655             sigder=fac*sigder
1656             fac=rij*fac-2*expon*rrij*e_augm
1657 C Calculate the radial part of the gradient
1658             gg(1)=xj*fac
1659             gg(2)=yj*fac
1660             gg(3)=zj*fac
1661 C Calculate angular part of the gradient.
1662             call sc_grad
1663           enddo      ! j
1664         enddo        ! iint
1665       enddo          ! i
1666       end
1667 C-----------------------------------------------------------------------------
1668       subroutine sc_angular
1669 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1670 C om12. Called by ebp, egb, and egbv.
1671       implicit none
1672       include 'COMMON.CALC'
1673       include 'COMMON.IOUNITS'
1674       erij(1)=xj*rij
1675       erij(2)=yj*rij
1676       erij(3)=zj*rij
1677       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1678       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1679       om12=dxi*dxj+dyi*dyj+dzi*dzj
1680       chiom12=chi12*om12
1681 C Calculate eps1(om12) and its derivative in om12
1682       faceps1=1.0D0-om12*chiom12
1683       faceps1_inv=1.0D0/faceps1
1684       eps1=dsqrt(faceps1_inv)
1685 C Following variable is eps1*deps1/dom12
1686       eps1_om12=faceps1_inv*chiom12
1687 c diagnostics only
1688 c      faceps1_inv=om12
1689 c      eps1=om12
1690 c      eps1_om12=1.0d0
1691 c      write (iout,*) "om12",om12," eps1",eps1
1692 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1693 C and om12.
1694       om1om2=om1*om2
1695       chiom1=chi1*om1
1696       chiom2=chi2*om2
1697       facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1698       sigsq=1.0D0-facsig*faceps1_inv
1699       sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1700       sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1701       sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1702 c diagnostics only
1703 c      sigsq=1.0d0
1704 c      sigsq_om1=0.0d0
1705 c      sigsq_om2=0.0d0
1706 c      sigsq_om12=0.0d0
1707 c      write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1708 c      write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1709 c     &    " eps1",eps1
1710 C Calculate eps2 and its derivatives in om1, om2, and om12.
1711       chipom1=chip1*om1
1712       chipom2=chip2*om2
1713       chipom12=chip12*om12
1714       facp=1.0D0-om12*chipom12
1715       facp_inv=1.0D0/facp
1716       facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1717 c      write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1718 c     &  " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1719 C Following variable is the square root of eps2
1720       eps2rt=1.0D0-facp1*facp_inv
1721 C Following three variables are the derivatives of the square root of eps
1722 C in om1, om2, and om12.
1723       eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1724       eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1725       eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1726 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1727       eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1728 c      write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1729 c      write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1730 c     &  " eps2rt_om12",eps2rt_om12
1731 C Calculate whole angle-dependent part of epsilon and contributions
1732 C to its derivatives
1733       return
1734       end
1735 C----------------------------------------------------------------------------
1736       subroutine sc_grad
1737       implicit real*8 (a-h,o-z)
1738       include 'DIMENSIONS'
1739       include 'COMMON.CHAIN'
1740       include 'COMMON.DERIV'
1741       include 'COMMON.CALC'
1742       include 'COMMON.IOUNITS'
1743       double precision dcosom1(3),dcosom2(3)
1744       eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1745       eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1746       eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1747      &     -2.0D0*alf12*eps3der+sigder*sigsq_om12
1748 c diagnostics only
1749 c      eom1=0.0d0
1750 c      eom2=0.0d0
1751 c      eom12=evdwij*eps1_om12
1752 c end diagnostics
1753 c      write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1754 c     &  " sigder",sigder
1755 c      write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1756 c      write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1757       do k=1,3
1758         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1759         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1760       enddo
1761       do k=1,3
1762         gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1763       enddo
1764 c      write (iout,*) "gg",(gg(k),k=1,3)
1765       do k=1,3
1766         gvdwx(k,i)=gvdwx(k,i)-gg(k)
1767      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1768      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1769         gvdwx(k,j)=gvdwx(k,j)+gg(k)
1770      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1771      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1772 c        write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1773 c     &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1774 c        write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1775 c     &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1776       enddo
1777 C
1778 C Calculate the components of the gradient in DC and X
1779 C
1780 cgrad      do k=i,j-1
1781 cgrad        do l=1,3
1782 cgrad          gvdwc(l,k)=gvdwc(l,k)+gg(l)
1783 cgrad        enddo
1784 cgrad      enddo
1785       do l=1,3
1786         gvdwc(l,i)=gvdwc(l,i)-gg(l)
1787         gvdwc(l,j)=gvdwc(l,j)+gg(l)
1788       enddo
1789       return
1790       end
1791 C-----------------------------------------------------------------------
1792       subroutine e_softsphere(evdw)
1793 C
1794 C This subroutine calculates the interaction energy of nonbonded side chains
1795 C assuming the LJ potential of interaction.
1796 C
1797       implicit real*8 (a-h,o-z)
1798       include 'DIMENSIONS'
1799       parameter (accur=1.0d-10)
1800       include 'COMMON.GEO'
1801       include 'COMMON.VAR'
1802       include 'COMMON.LOCAL'
1803       include 'COMMON.CHAIN'
1804       include 'COMMON.DERIV'
1805       include 'COMMON.INTERACT'
1806       include 'COMMON.TORSION'
1807       include 'COMMON.SBRIDGE'
1808       include 'COMMON.NAMES'
1809       include 'COMMON.IOUNITS'
1810       include 'COMMON.CONTACTS'
1811       dimension gg(3)
1812 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
1813       evdw=0.0D0
1814       do i=iatsc_s,iatsc_e
1815         itypi=iabs(itype(i))
1816         if (itypi.eq.ntyp1) cycle
1817         itypi1=iabs(itype(i+1))
1818         xi=c(1,nres+i)
1819         yi=c(2,nres+i)
1820         zi=c(3,nres+i)
1821 C
1822 C Calculate SC interaction energy.
1823 C
1824         do iint=1,nint_gr(i)
1825 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1826 cd   &                  'iend=',iend(i,iint)
1827           do j=istart(i,iint),iend(i,iint)
1828             itypj=iabs(itype(j))
1829             if (itypj.eq.ntyp1) cycle
1830             xj=c(1,nres+j)-xi
1831             yj=c(2,nres+j)-yi
1832             zj=c(3,nres+j)-zi
1833             rij=xj*xj+yj*yj+zj*zj
1834 c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1835             r0ij=r0(itypi,itypj)
1836             r0ijsq=r0ij*r0ij
1837 c            print *,i,j,r0ij,dsqrt(rij)
1838             if (rij.lt.r0ijsq) then
1839               evdwij=0.25d0*(rij-r0ijsq)**2
1840               fac=rij-r0ijsq
1841             else
1842               evdwij=0.0d0
1843               fac=0.0d0
1844             endif
1845             evdw=evdw+evdwij
1846 C
1847 C Calculate the components of the gradient in DC and X
1848 C
1849             gg(1)=xj*fac
1850             gg(2)=yj*fac
1851             gg(3)=zj*fac
1852             do k=1,3
1853               gvdwx(k,i)=gvdwx(k,i)-gg(k)
1854               gvdwx(k,j)=gvdwx(k,j)+gg(k)
1855               gvdwc(k,i)=gvdwc(k,i)-gg(k)
1856               gvdwc(k,j)=gvdwc(k,j)+gg(k)
1857             enddo
1858 cgrad            do k=i,j-1
1859 cgrad              do l=1,3
1860 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
1861 cgrad              enddo
1862 cgrad            enddo
1863           enddo ! j
1864         enddo ! iint
1865       enddo ! i
1866       return
1867       end
1868 C--------------------------------------------------------------------------
1869       subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
1870      &              eello_turn4)
1871 C
1872 C Soft-sphere potential of p-p interaction
1873 C
1874       implicit real*8 (a-h,o-z)
1875       include 'DIMENSIONS'
1876       include 'COMMON.CONTROL'
1877       include 'COMMON.IOUNITS'
1878       include 'COMMON.GEO'
1879       include 'COMMON.VAR'
1880       include 'COMMON.LOCAL'
1881       include 'COMMON.CHAIN'
1882       include 'COMMON.DERIV'
1883       include 'COMMON.INTERACT'
1884       include 'COMMON.CONTACTS'
1885       include 'COMMON.TORSION'
1886       include 'COMMON.VECTORS'
1887       include 'COMMON.FFIELD'
1888       dimension ggg(3)
1889 cd      write(iout,*) 'In EELEC_soft_sphere'
1890       ees=0.0D0
1891       evdw1=0.0D0
1892       eel_loc=0.0d0
1893       eello_turn3=0.0d0
1894       eello_turn4=0.0d0
1895       ind=0
1896       do i=iatel_s,iatel_e
1897         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
1898         dxi=dc(1,i)
1899         dyi=dc(2,i)
1900         dzi=dc(3,i)
1901         xmedi=c(1,i)+0.5d0*dxi
1902         ymedi=c(2,i)+0.5d0*dyi
1903         zmedi=c(3,i)+0.5d0*dzi
1904         num_conti=0
1905 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
1906         do j=ielstart(i),ielend(i)
1907           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
1908           ind=ind+1
1909           iteli=itel(i)
1910           itelj=itel(j)
1911           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
1912           r0ij=rpp(iteli,itelj)
1913           r0ijsq=r0ij*r0ij
1914           dxj=dc(1,j)
1915           dyj=dc(2,j)
1916           dzj=dc(3,j)
1917           xj=c(1,j)+0.5D0*dxj-xmedi
1918           yj=c(2,j)+0.5D0*dyj-ymedi
1919           zj=c(3,j)+0.5D0*dzj-zmedi
1920           rij=xj*xj+yj*yj+zj*zj
1921           if (rij.lt.r0ijsq) then
1922             evdw1ij=0.25d0*(rij-r0ijsq)**2
1923             fac=rij-r0ijsq
1924           else
1925             evdw1ij=0.0d0
1926             fac=0.0d0
1927           endif
1928           evdw1=evdw1+evdw1ij
1929 C
1930 C Calculate contributions to the Cartesian gradient.
1931 C
1932           ggg(1)=fac*xj
1933           ggg(2)=fac*yj
1934           ggg(3)=fac*zj
1935           do k=1,3
1936             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
1937             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
1938           enddo
1939 *
1940 * Loop over residues i+1 thru j-1.
1941 *
1942 cgrad          do k=i+1,j-1
1943 cgrad            do l=1,3
1944 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
1945 cgrad            enddo
1946 cgrad          enddo
1947         enddo ! j
1948       enddo   ! i
1949 cgrad      do i=nnt,nct-1
1950 cgrad        do k=1,3
1951 cgrad          gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
1952 cgrad        enddo
1953 cgrad        do j=i+1,nct-1
1954 cgrad          do k=1,3
1955 cgrad            gelc(k,i)=gelc(k,i)+gelc(k,j)
1956 cgrad          enddo
1957 cgrad        enddo
1958 cgrad      enddo
1959       return
1960       end
1961 c------------------------------------------------------------------------------
1962       subroutine vec_and_deriv
1963       implicit real*8 (a-h,o-z)
1964       include 'DIMENSIONS'
1965 #ifdef MPI
1966       include 'mpif.h'
1967 #endif
1968       include 'COMMON.IOUNITS'
1969       include 'COMMON.GEO'
1970       include 'COMMON.VAR'
1971       include 'COMMON.LOCAL'
1972       include 'COMMON.CHAIN'
1973       include 'COMMON.VECTORS'
1974       include 'COMMON.SETUP'
1975       include 'COMMON.TIME1'
1976       dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
1977 C Compute the local reference systems. For reference system (i), the
1978 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1979 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1980 #ifdef PARVEC
1981       do i=ivec_start,ivec_end
1982 #else
1983       do i=1,nres-1
1984 #endif
1985           if (i.eq.nres-1) then
1986 C Case of the last full residue
1987 C Compute the Z-axis
1988             call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
1989             costh=dcos(pi-theta(nres))
1990             fac=1.0d0/dsqrt(1.0d0-costh*costh)
1991             do k=1,3
1992               uz(k,i)=fac*uz(k,i)
1993             enddo
1994 C Compute the derivatives of uz
1995             uzder(1,1,1)= 0.0d0
1996             uzder(2,1,1)=-dc_norm(3,i-1)
1997             uzder(3,1,1)= dc_norm(2,i-1)
1998             uzder(1,2,1)= dc_norm(3,i-1)
1999             uzder(2,2,1)= 0.0d0
2000             uzder(3,2,1)=-dc_norm(1,i-1)
2001             uzder(1,3,1)=-dc_norm(2,i-1)
2002             uzder(2,3,1)= dc_norm(1,i-1)
2003             uzder(3,3,1)= 0.0d0
2004             uzder(1,1,2)= 0.0d0
2005             uzder(2,1,2)= dc_norm(3,i)
2006             uzder(3,1,2)=-dc_norm(2,i)
2007             uzder(1,2,2)=-dc_norm(3,i)
2008             uzder(2,2,2)= 0.0d0
2009             uzder(3,2,2)= dc_norm(1,i)
2010             uzder(1,3,2)= dc_norm(2,i)
2011             uzder(2,3,2)=-dc_norm(1,i)
2012             uzder(3,3,2)= 0.0d0
2013 C Compute the Y-axis
2014             facy=fac
2015             do k=1,3
2016               uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2017             enddo
2018 C Compute the derivatives of uy
2019             do j=1,3
2020               do k=1,3
2021                 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2022      &                        -dc_norm(k,i)*dc_norm(j,i-1)
2023                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2024               enddo
2025               uyder(j,j,1)=uyder(j,j,1)-costh
2026               uyder(j,j,2)=1.0d0+uyder(j,j,2)
2027             enddo
2028             do j=1,2
2029               do k=1,3
2030                 do l=1,3
2031                   uygrad(l,k,j,i)=uyder(l,k,j)
2032                   uzgrad(l,k,j,i)=uzder(l,k,j)
2033                 enddo
2034               enddo
2035             enddo
2036             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2037             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2038             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2039             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2040           else
2041 C Other residues
2042 C Compute the Z-axis
2043             call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2044             costh=dcos(pi-theta(i+2))
2045             fac=1.0d0/dsqrt(1.0d0-costh*costh)
2046             do k=1,3
2047               uz(k,i)=fac*uz(k,i)
2048             enddo
2049 C Compute the derivatives of uz
2050             uzder(1,1,1)= 0.0d0
2051             uzder(2,1,1)=-dc_norm(3,i+1)
2052             uzder(3,1,1)= dc_norm(2,i+1)
2053             uzder(1,2,1)= dc_norm(3,i+1)
2054             uzder(2,2,1)= 0.0d0
2055             uzder(3,2,1)=-dc_norm(1,i+1)
2056             uzder(1,3,1)=-dc_norm(2,i+1)
2057             uzder(2,3,1)= dc_norm(1,i+1)
2058             uzder(3,3,1)= 0.0d0
2059             uzder(1,1,2)= 0.0d0
2060             uzder(2,1,2)= dc_norm(3,i)
2061             uzder(3,1,2)=-dc_norm(2,i)
2062             uzder(1,2,2)=-dc_norm(3,i)
2063             uzder(2,2,2)= 0.0d0
2064             uzder(3,2,2)= dc_norm(1,i)
2065             uzder(1,3,2)= dc_norm(2,i)
2066             uzder(2,3,2)=-dc_norm(1,i)
2067             uzder(3,3,2)= 0.0d0
2068 C Compute the Y-axis
2069             facy=fac
2070             do k=1,3
2071               uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2072             enddo
2073 C Compute the derivatives of uy
2074             do j=1,3
2075               do k=1,3
2076                 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2077      &                        -dc_norm(k,i)*dc_norm(j,i+1)
2078                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2079               enddo
2080               uyder(j,j,1)=uyder(j,j,1)-costh
2081               uyder(j,j,2)=1.0d0+uyder(j,j,2)
2082             enddo
2083             do j=1,2
2084               do k=1,3
2085                 do l=1,3
2086                   uygrad(l,k,j,i)=uyder(l,k,j)
2087                   uzgrad(l,k,j,i)=uzder(l,k,j)
2088                 enddo
2089               enddo
2090             enddo
2091             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2092             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2093             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2094             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2095           endif
2096       enddo
2097       do i=1,nres-1
2098         vbld_inv_temp(1)=vbld_inv(i+1)
2099         if (i.lt.nres-1) then
2100           vbld_inv_temp(2)=vbld_inv(i+2)
2101           else
2102           vbld_inv_temp(2)=vbld_inv(i)
2103           endif
2104         do j=1,2
2105           do k=1,3
2106             do l=1,3
2107               uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2108               uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2109             enddo
2110           enddo
2111         enddo
2112       enddo
2113 #if defined(PARVEC) && defined(MPI)
2114       if (nfgtasks1.gt.1) then
2115         time00=MPI_Wtime()
2116 c        print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2117 c     &   " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2118 c     &   " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2119         call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2120      &   MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2121      &   FG_COMM1,IERR)
2122         call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2123      &   MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2124      &   FG_COMM1,IERR)
2125         call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2126      &   ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2127      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2128         call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2129      &   ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2130      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2131         time_gather=time_gather+MPI_Wtime()-time00
2132       endif
2133 c      if (fg_rank.eq.0) then
2134 c        write (iout,*) "Arrays UY and UZ"
2135 c        do i=1,nres-1
2136 c          write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2137 c     &     (uz(k,i),k=1,3)
2138 c        enddo
2139 c      endif
2140 #endif
2141       return
2142       end
2143 C-----------------------------------------------------------------------------
2144       subroutine check_vecgrad
2145       implicit real*8 (a-h,o-z)
2146       include 'DIMENSIONS'
2147       include 'COMMON.IOUNITS'
2148       include 'COMMON.GEO'
2149       include 'COMMON.VAR'
2150       include 'COMMON.LOCAL'
2151       include 'COMMON.CHAIN'
2152       include 'COMMON.VECTORS'
2153       dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2154       dimension uyt(3,maxres),uzt(3,maxres)
2155       dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2156       double precision delta /1.0d-7/
2157       call vec_and_deriv
2158 cd      do i=1,nres
2159 crc          write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2160 crc          write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2161 crc          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2162 cd          write(iout,'(2i5,2(3f10.5,5x))') i,1,
2163 cd     &     (dc_norm(if90,i),if90=1,3)
2164 cd          write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2165 cd          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2166 cd          write(iout,'(a)')
2167 cd      enddo
2168       do i=1,nres
2169         do j=1,2
2170           do k=1,3
2171             do l=1,3
2172               uygradt(l,k,j,i)=uygrad(l,k,j,i)
2173               uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2174             enddo
2175           enddo
2176         enddo
2177       enddo
2178       call vec_and_deriv
2179       do i=1,nres
2180         do j=1,3
2181           uyt(j,i)=uy(j,i)
2182           uzt(j,i)=uz(j,i)
2183         enddo
2184       enddo
2185       do i=1,nres
2186 cd        write (iout,*) 'i=',i
2187         do k=1,3
2188           erij(k)=dc_norm(k,i)
2189         enddo
2190         do j=1,3
2191           do k=1,3
2192             dc_norm(k,i)=erij(k)
2193           enddo
2194           dc_norm(j,i)=dc_norm(j,i)+delta
2195 c          fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2196 c          do k=1,3
2197 c            dc_norm(k,i)=dc_norm(k,i)/fac
2198 c          enddo
2199 c          write (iout,*) (dc_norm(k,i),k=1,3)
2200 c          write (iout,*) (erij(k),k=1,3)
2201           call vec_and_deriv
2202           do k=1,3
2203             uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2204             uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2205             uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2206             uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2207           enddo
2208 c          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2209 c     &      j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2210 c     &      (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2211         enddo
2212         do k=1,3
2213           dc_norm(k,i)=erij(k)
2214         enddo
2215 cd        do k=1,3
2216 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2217 cd     &      k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2218 cd     &      (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2219 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2220 cd     &      k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2221 cd     &      (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2222 cd          write (iout,'(a)')
2223 cd        enddo
2224       enddo
2225       return
2226       end
2227 C--------------------------------------------------------------------------
2228       subroutine set_matrices
2229       implicit real*8 (a-h,o-z)
2230       include 'DIMENSIONS'
2231 #ifdef MPI
2232       include "mpif.h"
2233       include "COMMON.SETUP"
2234       integer IERR
2235       integer status(MPI_STATUS_SIZE)
2236 #endif
2237       include 'COMMON.IOUNITS'
2238       include 'COMMON.GEO'
2239       include 'COMMON.VAR'
2240       include 'COMMON.LOCAL'
2241       include 'COMMON.CHAIN'
2242       include 'COMMON.DERIV'
2243       include 'COMMON.INTERACT'
2244       include 'COMMON.CONTACTS'
2245       include 'COMMON.TORSION'
2246       include 'COMMON.VECTORS'
2247       include 'COMMON.FFIELD'
2248       double precision auxvec(2),auxmat(2,2)
2249 C
2250 C Compute the virtual-bond-torsional-angle dependent quantities needed
2251 C to calculate the el-loc multibody terms of various order.
2252 C
2253 #ifdef PARMAT
2254       do i=ivec_start+2,ivec_end+2
2255 #else
2256       do i=3,nres+1
2257 #endif
2258         if (i .lt. nres+1) then
2259           sin1=dsin(phi(i))
2260           cos1=dcos(phi(i))
2261           sintab(i-2)=sin1
2262           costab(i-2)=cos1
2263           obrot(1,i-2)=cos1
2264           obrot(2,i-2)=sin1
2265           sin2=dsin(2*phi(i))
2266           cos2=dcos(2*phi(i))
2267           sintab2(i-2)=sin2
2268           costab2(i-2)=cos2
2269           obrot2(1,i-2)=cos2
2270           obrot2(2,i-2)=sin2
2271           Ug(1,1,i-2)=-cos1
2272           Ug(1,2,i-2)=-sin1
2273           Ug(2,1,i-2)=-sin1
2274           Ug(2,2,i-2)= cos1
2275           Ug2(1,1,i-2)=-cos2
2276           Ug2(1,2,i-2)=-sin2
2277           Ug2(2,1,i-2)=-sin2
2278           Ug2(2,2,i-2)= cos2
2279         else
2280           costab(i-2)=1.0d0
2281           sintab(i-2)=0.0d0
2282           obrot(1,i-2)=1.0d0
2283           obrot(2,i-2)=0.0d0
2284           obrot2(1,i-2)=0.0d0
2285           obrot2(2,i-2)=0.0d0
2286           Ug(1,1,i-2)=1.0d0
2287           Ug(1,2,i-2)=0.0d0
2288           Ug(2,1,i-2)=0.0d0
2289           Ug(2,2,i-2)=1.0d0
2290           Ug2(1,1,i-2)=0.0d0
2291           Ug2(1,2,i-2)=0.0d0
2292           Ug2(2,1,i-2)=0.0d0
2293           Ug2(2,2,i-2)=0.0d0
2294         endif
2295         if (i .gt. 3 .and. i .lt. nres+1) then
2296           obrot_der(1,i-2)=-sin1
2297           obrot_der(2,i-2)= cos1
2298           Ugder(1,1,i-2)= sin1
2299           Ugder(1,2,i-2)=-cos1
2300           Ugder(2,1,i-2)=-cos1
2301           Ugder(2,2,i-2)=-sin1
2302           dwacos2=cos2+cos2
2303           dwasin2=sin2+sin2
2304           obrot2_der(1,i-2)=-dwasin2
2305           obrot2_der(2,i-2)= dwacos2
2306           Ug2der(1,1,i-2)= dwasin2
2307           Ug2der(1,2,i-2)=-dwacos2
2308           Ug2der(2,1,i-2)=-dwacos2
2309           Ug2der(2,2,i-2)=-dwasin2
2310         else
2311           obrot_der(1,i-2)=0.0d0
2312           obrot_der(2,i-2)=0.0d0
2313           Ugder(1,1,i-2)=0.0d0
2314           Ugder(1,2,i-2)=0.0d0
2315           Ugder(2,1,i-2)=0.0d0
2316           Ugder(2,2,i-2)=0.0d0
2317           obrot2_der(1,i-2)=0.0d0
2318           obrot2_der(2,i-2)=0.0d0
2319           Ug2der(1,1,i-2)=0.0d0
2320           Ug2der(1,2,i-2)=0.0d0
2321           Ug2der(2,1,i-2)=0.0d0
2322           Ug2der(2,2,i-2)=0.0d0
2323         endif
2324 c        if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2325         if (i.gt. nnt+2 .and. i.lt.nct+2) then
2326           iti = itortyp(itype(i-2))
2327         else
2328           iti=ntortyp+1
2329         endif
2330 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2331         if (i.gt. nnt+1 .and. i.lt.nct+1) then
2332           iti1 = itortyp(itype(i-1))
2333         else
2334           iti1=ntortyp+1
2335         endif
2336 cd        write (iout,*) '*******i',i,' iti1',iti
2337 cd        write (iout,*) 'b1',b1(:,iti)
2338 cd        write (iout,*) 'b2',b2(:,iti)
2339 cd        write (iout,*) 'Ug',Ug(:,:,i-2)
2340 c        if (i .gt. iatel_s+2) then
2341         if (i .gt. nnt+2) then
2342           call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2343           call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2344           if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2345      &    then
2346           call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2347           call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2348           call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2349           call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2350           call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2351           endif
2352         else
2353           do k=1,2
2354             Ub2(k,i-2)=0.0d0
2355             Ctobr(k,i-2)=0.0d0
2356             Dtobr2(k,i-2)=0.0d0
2357             do l=1,2
2358               EUg(l,k,i-2)=0.0d0
2359               CUg(l,k,i-2)=0.0d0
2360               DUg(l,k,i-2)=0.0d0
2361               DtUg2(l,k,i-2)=0.0d0
2362             enddo
2363           enddo
2364         endif
2365         call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2366         call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2367         do k=1,2
2368           muder(k,i-2)=Ub2der(k,i-2)
2369         enddo
2370 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2371         if (i.gt. nnt+1 .and. i.lt.nct+1) then
2372           iti1 = itortyp(itype(i-1))
2373         else
2374           iti1=ntortyp+1
2375         endif
2376         do k=1,2
2377           mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2378         enddo
2379 cd        write (iout,*) 'mu ',mu(:,i-2)
2380 cd        write (iout,*) 'mu1',mu1(:,i-2)
2381 cd        write (iout,*) 'mu2',mu2(:,i-2)
2382         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2383      &  then
2384         call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2385         call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2386         call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2387         call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2388         call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2389 C Vectors and matrices dependent on a single virtual-bond dihedral.
2390         call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2391         call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2392         call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2393         call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2394         call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2395         call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2396         call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2397         call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2398         call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2399         endif
2400       enddo
2401 C Matrices dependent on two consecutive virtual-bond dihedrals.
2402 C The order of matrices is from left to right.
2403       if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2404      &then
2405 c      do i=max0(ivec_start,2),ivec_end
2406       do i=2,nres-1
2407         call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2408         call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2409         call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2410         call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2411         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2412         call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2413         call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2414         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2415       enddo
2416       endif
2417 #if defined(MPI) && defined(PARMAT)
2418 #ifdef DEBUG
2419 c      if (fg_rank.eq.0) then
2420         write (iout,*) "Arrays UG and UGDER before GATHER"
2421         do i=1,nres-1
2422           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2423      &     ((ug(l,k,i),l=1,2),k=1,2),
2424      &     ((ugder(l,k,i),l=1,2),k=1,2)
2425         enddo
2426         write (iout,*) "Arrays UG2 and UG2DER"
2427         do i=1,nres-1
2428           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2429      &     ((ug2(l,k,i),l=1,2),k=1,2),
2430      &     ((ug2der(l,k,i),l=1,2),k=1,2)
2431         enddo
2432         write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2433         do i=1,nres-1
2434           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2435      &     (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2436      &     (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2437         enddo
2438         write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2439         do i=1,nres-1
2440           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2441      &     costab(i),sintab(i),costab2(i),sintab2(i)
2442         enddo
2443         write (iout,*) "Array MUDER"
2444         do i=1,nres-1
2445           write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2446         enddo
2447 c      endif
2448 #endif
2449       if (nfgtasks.gt.1) then
2450         time00=MPI_Wtime()
2451 c        write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2452 c     &   " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2453 c     &   " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2454 #ifdef MATGATHER
2455         call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2456      &   MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2457      &   FG_COMM1,IERR)
2458         call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2459      &   MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2460      &   FG_COMM1,IERR)
2461         call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2462      &   MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2463      &   FG_COMM1,IERR)
2464         call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2465      &   MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2466      &   FG_COMM1,IERR)
2467         call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2468      &   MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2469      &   FG_COMM1,IERR)
2470         call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2471      &   MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2472      &   FG_COMM1,IERR)
2473         call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2474      &   MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2475      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2476         call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2477      &   MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2478      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2479         call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2480      &   MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2481      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2482         call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2483      &   MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2484      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2485         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2486      &  then
2487         call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2488      &   MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2489      &   FG_COMM1,IERR)
2490         call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2491      &   MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2492      &   FG_COMM1,IERR)
2493         call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2494      &   MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2495      &   FG_COMM1,IERR)
2496        call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2497      &   MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2498      &   FG_COMM1,IERR)
2499         call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2500      &   MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2501      &   FG_COMM1,IERR)
2502         call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2503      &   ivec_count(fg_rank1),
2504      &   MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2505      &   FG_COMM1,IERR)
2506         call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2507      &   MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2508      &   FG_COMM1,IERR)
2509         call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2510      &   MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2511      &   FG_COMM1,IERR)
2512         call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2513      &   MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2514      &   FG_COMM1,IERR)
2515         call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2516      &   MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2517      &   FG_COMM1,IERR)
2518         call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2519      &   MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2520      &   FG_COMM1,IERR)
2521         call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2522      &   MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2523      &   FG_COMM1,IERR)
2524         call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2525      &   MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2526      &   FG_COMM1,IERR)
2527         call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2528      &   ivec_count(fg_rank1),
2529      &   MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2530      &   FG_COMM1,IERR)
2531         call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2532      &   MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2533      &   FG_COMM1,IERR)
2534        call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2535      &   MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2536      &   FG_COMM1,IERR)
2537         call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2538      &   MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2539      &   FG_COMM1,IERR)
2540        call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2541      &   MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2542      &   FG_COMM1,IERR)
2543         call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2544      &   ivec_count(fg_rank1),
2545      &   MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2546      &   FG_COMM1,IERR)
2547         call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2548      &   ivec_count(fg_rank1),
2549      &   MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2550      &   FG_COMM1,IERR)
2551         call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2552      &   ivec_count(fg_rank1),
2553      &   MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2554      &   MPI_MAT2,FG_COMM1,IERR)
2555         call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2556      &   ivec_count(fg_rank1),
2557      &   MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2558      &   MPI_MAT2,FG_COMM1,IERR)
2559         endif
2560 #else
2561 c Passes matrix info through the ring
2562       isend=fg_rank1
2563       irecv=fg_rank1-1
2564       if (irecv.lt.0) irecv=nfgtasks1-1
2565       iprev=irecv
2566       inext=fg_rank1+1
2567       if (inext.ge.nfgtasks1) inext=0
2568       do i=1,nfgtasks1-1
2569 c        write (iout,*) "isend",isend," irecv",irecv
2570 c        call flush(iout)
2571         lensend=lentyp(isend)
2572         lenrecv=lentyp(irecv)
2573 c        write (iout,*) "lensend",lensend," lenrecv",lenrecv
2574 c        call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2575 c     &   MPI_ROTAT1(lensend),inext,2200+isend,
2576 c     &   ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2577 c     &   iprev,2200+irecv,FG_COMM,status,IERR)
2578 c        write (iout,*) "Gather ROTAT1"
2579 c        call flush(iout)
2580 c        call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2581 c     &   MPI_ROTAT2(lensend),inext,3300+isend,
2582 c     &   obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2583 c     &   iprev,3300+irecv,FG_COMM,status,IERR)
2584 c        write (iout,*) "Gather ROTAT2"
2585 c        call flush(iout)
2586         call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2587      &   MPI_ROTAT_OLD(lensend),inext,4400+isend,
2588      &   costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2589      &   iprev,4400+irecv,FG_COMM,status,IERR)
2590 c        write (iout,*) "Gather ROTAT_OLD"
2591 c        call flush(iout)
2592         call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2593      &   MPI_PRECOMP11(lensend),inext,5500+isend,
2594      &   mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2595      &   iprev,5500+irecv,FG_COMM,status,IERR)
2596 c        write (iout,*) "Gather PRECOMP11"
2597 c        call flush(iout)
2598         call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2599      &   MPI_PRECOMP12(lensend),inext,6600+isend,
2600      &   Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2601      &   iprev,6600+irecv,FG_COMM,status,IERR)
2602 c        write (iout,*) "Gather PRECOMP12"
2603 c        call flush(iout)
2604         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2605      &  then
2606         call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2607      &   MPI_ROTAT2(lensend),inext,7700+isend,
2608      &   ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2609      &   iprev,7700+irecv,FG_COMM,status,IERR)
2610 c        write (iout,*) "Gather PRECOMP21"
2611 c        call flush(iout)
2612         call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2613      &   MPI_PRECOMP22(lensend),inext,8800+isend,
2614      &   EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2615      &   iprev,8800+irecv,FG_COMM,status,IERR)
2616 c        write (iout,*) "Gather PRECOMP22"
2617 c        call flush(iout)
2618         call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2619      &   MPI_PRECOMP23(lensend),inext,9900+isend,
2620      &   Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2621      &   MPI_PRECOMP23(lenrecv),
2622      &   iprev,9900+irecv,FG_COMM,status,IERR)
2623 c        write (iout,*) "Gather PRECOMP23"
2624 c        call flush(iout)
2625         endif
2626         isend=irecv
2627         irecv=irecv-1
2628         if (irecv.lt.0) irecv=nfgtasks1-1
2629       enddo
2630 #endif
2631         time_gather=time_gather+MPI_Wtime()-time00
2632       endif
2633 #ifdef DEBUG
2634 c      if (fg_rank.eq.0) then
2635         write (iout,*) "Arrays UG and UGDER"
2636         do i=1,nres-1
2637           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2638      &     ((ug(l,k,i),l=1,2),k=1,2),
2639      &     ((ugder(l,k,i),l=1,2),k=1,2)
2640         enddo
2641         write (iout,*) "Arrays UG2 and UG2DER"
2642         do i=1,nres-1
2643           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2644      &     ((ug2(l,k,i),l=1,2),k=1,2),
2645      &     ((ug2der(l,k,i),l=1,2),k=1,2)
2646         enddo
2647         write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2648         do i=1,nres-1
2649           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2650      &     (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2651      &     (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2652         enddo
2653         write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2654         do i=1,nres-1
2655           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2656      &     costab(i),sintab(i),costab2(i),sintab2(i)
2657         enddo
2658         write (iout,*) "Array MUDER"
2659         do i=1,nres-1
2660           write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2661         enddo
2662 c      endif
2663 #endif
2664 #endif
2665 cd      do i=1,nres
2666 cd        iti = itortyp(itype(i))
2667 cd        write (iout,*) i
2668 cd        do j=1,2
2669 cd        write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
2670 cd     &  (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
2671 cd        enddo
2672 cd      enddo
2673       return
2674       end
2675 C--------------------------------------------------------------------------
2676       subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
2677 C
2678 C This subroutine calculates the average interaction energy and its gradient
2679 C in the virtual-bond vectors between non-adjacent peptide groups, based on
2680 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
2681 C The potential depends both on the distance of peptide-group centers and on
2682 C the orientation of the CA-CA virtual bonds.
2683 C
2684       implicit real*8 (a-h,o-z)
2685 #ifdef MPI
2686       include 'mpif.h'
2687 #endif
2688       include 'DIMENSIONS'
2689       include 'COMMON.CONTROL'
2690       include 'COMMON.SETUP'
2691       include 'COMMON.IOUNITS'
2692       include 'COMMON.GEO'
2693       include 'COMMON.VAR'
2694       include 'COMMON.LOCAL'
2695       include 'COMMON.CHAIN'
2696       include 'COMMON.DERIV'
2697       include 'COMMON.INTERACT'
2698       include 'COMMON.CONTACTS'
2699       include 'COMMON.TORSION'
2700       include 'COMMON.VECTORS'
2701       include 'COMMON.FFIELD'
2702       include 'COMMON.TIME1'
2703       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2704      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2705       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2706      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
2707       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2708      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2709      &    num_conti,j1,j2
2710 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2711 #ifdef MOMENT
2712       double precision scal_el /1.0d0/
2713 #else
2714       double precision scal_el /0.5d0/
2715 #endif
2716 C 12/13/98
2717 C 13-go grudnia roku pamietnego...
2718       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2719      &                   0.0d0,1.0d0,0.0d0,
2720      &                   0.0d0,0.0d0,1.0d0/
2721 cd      write(iout,*) 'In EELEC'
2722 cd      do i=1,nloctyp
2723 cd        write(iout,*) 'Type',i
2724 cd        write(iout,*) 'B1',B1(:,i)
2725 cd        write(iout,*) 'B2',B2(:,i)
2726 cd        write(iout,*) 'CC',CC(:,:,i)
2727 cd        write(iout,*) 'DD',DD(:,:,i)
2728 cd        write(iout,*) 'EE',EE(:,:,i)
2729 cd      enddo
2730 cd      call check_vecgrad
2731 cd      stop
2732       if (icheckgrad.eq.1) then
2733         do i=1,nres-1
2734           fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
2735           do k=1,3
2736             dc_norm(k,i)=dc(k,i)*fac
2737           enddo
2738 c          write (iout,*) 'i',i,' fac',fac
2739         enddo
2740       endif
2741       if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2742      &    .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
2743      &    wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
2744 c        call vec_and_deriv
2745 #ifdef TIMING
2746         time01=MPI_Wtime()
2747 #endif
2748         call set_matrices
2749 #ifdef TIMING
2750         time_mat=time_mat+MPI_Wtime()-time01
2751 #endif
2752       endif
2753 cd      do i=1,nres-1
2754 cd        write (iout,*) 'i=',i
2755 cd        do k=1,3
2756 cd        write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
2757 cd        enddo
2758 cd        do k=1,3
2759 cd          write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
2760 cd     &     uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
2761 cd        enddo
2762 cd      enddo
2763       t_eelecij=0.0d0
2764       ees=0.0D0
2765       evdw1=0.0D0
2766       eel_loc=0.0d0
2767       eello_turn3=0.0d0
2768       eello_turn4=0.0d0
2769       ind=0
2770       do i=1,nres
2771         num_cont_hb(i)=0
2772       enddo
2773 cd      print '(a)','Enter EELEC'
2774 cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
2775       do i=1,nres
2776         gel_loc_loc(i)=0.0d0
2777         gcorr_loc(i)=0.0d0
2778       enddo
2779 c
2780 c
2781 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
2782 C
2783 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
2784 C
2785       do i=iturn3_start,iturn3_end
2786         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
2787      &  .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
2788         dxi=dc(1,i)
2789         dyi=dc(2,i)
2790         dzi=dc(3,i)
2791         dx_normi=dc_norm(1,i)
2792         dy_normi=dc_norm(2,i)
2793         dz_normi=dc_norm(3,i)
2794         xmedi=c(1,i)+0.5d0*dxi
2795         ymedi=c(2,i)+0.5d0*dyi
2796         zmedi=c(3,i)+0.5d0*dzi
2797         num_conti=0
2798         call eelecij(i,i+2,ees,evdw1,eel_loc)
2799         if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
2800         num_cont_hb(i)=num_conti
2801       enddo
2802       do i=iturn4_start,iturn4_end
2803         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
2804      &    .or. itype(i+3).eq.ntyp1
2805      &    .or. itype(i+4).eq.ntyp1) cycle
2806         dxi=dc(1,i)
2807         dyi=dc(2,i)
2808         dzi=dc(3,i)
2809         dx_normi=dc_norm(1,i)
2810         dy_normi=dc_norm(2,i)
2811         dz_normi=dc_norm(3,i)
2812         xmedi=c(1,i)+0.5d0*dxi
2813         ymedi=c(2,i)+0.5d0*dyi
2814         zmedi=c(3,i)+0.5d0*dzi
2815         num_conti=num_cont_hb(i)
2816         call eelecij(i,i+3,ees,evdw1,eel_loc)
2817         if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
2818      &   call eturn4(i,eello_turn4)
2819         num_cont_hb(i)=num_conti
2820       enddo   ! i
2821 c
2822 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
2823 c
2824       do i=iatel_s,iatel_e
2825         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
2826         dxi=dc(1,i)
2827         dyi=dc(2,i)
2828         dzi=dc(3,i)
2829         dx_normi=dc_norm(1,i)
2830         dy_normi=dc_norm(2,i)
2831         dz_normi=dc_norm(3,i)
2832         xmedi=c(1,i)+0.5d0*dxi
2833         ymedi=c(2,i)+0.5d0*dyi
2834         zmedi=c(3,i)+0.5d0*dzi
2835 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2836         num_conti=num_cont_hb(i)
2837         do j=ielstart(i),ielend(i)
2838 c          write (iout,*) i,j,itype(i),itype(j)
2839           if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1) cycle
2840           call eelecij(i,j,ees,evdw1,eel_loc)
2841         enddo ! j
2842         num_cont_hb(i)=num_conti
2843       enddo   ! i
2844 c      write (iout,*) "Number of loop steps in EELEC:",ind
2845 cd      do i=1,nres
2846 cd        write (iout,'(i3,3f10.5,5x,3f10.5)')
2847 cd     &     i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
2848 cd      enddo
2849 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
2850 ccc      eel_loc=eel_loc+eello_turn3
2851 cd      print *,"Processor",fg_rank," t_eelecij",t_eelecij
2852       return
2853       end
2854 C-------------------------------------------------------------------------------
2855       subroutine eelecij(i,j,ees,evdw1,eel_loc)
2856       implicit real*8 (a-h,o-z)
2857       include 'DIMENSIONS'
2858 #ifdef MPI
2859       include "mpif.h"
2860 #endif
2861       include 'COMMON.CONTROL'
2862       include 'COMMON.IOUNITS'
2863       include 'COMMON.GEO'
2864       include 'COMMON.VAR'
2865       include 'COMMON.LOCAL'
2866       include 'COMMON.CHAIN'
2867       include 'COMMON.DERIV'
2868       include 'COMMON.INTERACT'
2869       include 'COMMON.CONTACTS'
2870       include 'COMMON.TORSION'
2871       include 'COMMON.VECTORS'
2872       include 'COMMON.FFIELD'
2873       include 'COMMON.TIME1'
2874       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2875      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2876       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2877      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
2878       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2879      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2880      &    num_conti,j1,j2
2881 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2882 #ifdef MOMENT
2883       double precision scal_el /1.0d0/
2884 #else
2885       double precision scal_el /0.5d0/
2886 #endif
2887 C 12/13/98
2888 C 13-go grudnia roku pamietnego...
2889       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2890      &                   0.0d0,1.0d0,0.0d0,
2891      &                   0.0d0,0.0d0,1.0d0/
2892 c          time00=MPI_Wtime()
2893 cd      write (iout,*) "eelecij",i,j
2894 c          ind=ind+1
2895           iteli=itel(i)
2896           itelj=itel(j)
2897           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2898           aaa=app(iteli,itelj)
2899           bbb=bpp(iteli,itelj)
2900           ael6i=ael6(iteli,itelj)
2901           ael3i=ael3(iteli,itelj)
2902           dxj=dc(1,j)
2903           dyj=dc(2,j)
2904           dzj=dc(3,j)
2905           dx_normj=dc_norm(1,j)
2906           dy_normj=dc_norm(2,j)
2907           dz_normj=dc_norm(3,j)
2908           xj=c(1,j)+0.5D0*dxj-xmedi
2909           yj=c(2,j)+0.5D0*dyj-ymedi
2910           zj=c(3,j)+0.5D0*dzj-zmedi
2911           rij=xj*xj+yj*yj+zj*zj
2912           rrmij=1.0D0/rij
2913           rij=dsqrt(rij)
2914           rmij=1.0D0/rij
2915           r3ij=rrmij*rmij
2916           r6ij=r3ij*r3ij
2917           cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
2918           cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
2919           cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
2920           fac=cosa-3.0D0*cosb*cosg
2921           ev1=aaa*r6ij*r6ij
2922 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
2923           if (j.eq.i+2) ev1=scal_el*ev1
2924           ev2=bbb*r6ij
2925           fac3=ael6i*r6ij
2926           fac4=ael3i*r3ij
2927           evdwij=ev1+ev2
2928           el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
2929           el2=fac4*fac
2930           eesij=el1+el2
2931 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
2932           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
2933           ees=ees+eesij
2934           evdw1=evdw1+evdwij
2935 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
2936 cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
2937 cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
2938 cd     &      xmedi,ymedi,zmedi,xj,yj,zj
2939
2940           if (energy_dec) then
2941               write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
2942               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
2943           endif
2944
2945 C
2946 C Calculate contributions to the Cartesian gradient.
2947 C
2948 #ifdef SPLITELE
2949           facvdw=-6*rrmij*(ev1+evdwij)
2950           facel=-3*rrmij*(el1+eesij)
2951           fac1=fac
2952           erij(1)=xj*rmij
2953           erij(2)=yj*rmij
2954           erij(3)=zj*rmij
2955 *
2956 * Radial derivatives. First process both termini of the fragment (i,j)
2957 *
2958           ggg(1)=facel*xj
2959           ggg(2)=facel*yj
2960           ggg(3)=facel*zj
2961 c          do k=1,3
2962 c            ghalf=0.5D0*ggg(k)
2963 c            gelc(k,i)=gelc(k,i)+ghalf
2964 c            gelc(k,j)=gelc(k,j)+ghalf
2965 c          enddo
2966 c 9/28/08 AL Gradient compotents will be summed only at the end
2967           do k=1,3
2968             gelc_long(k,j)=gelc_long(k,j)+ggg(k)
2969             gelc_long(k,i)=gelc_long(k,i)-ggg(k)
2970           enddo
2971 *
2972 * Loop over residues i+1 thru j-1.
2973 *
2974 cgrad          do k=i+1,j-1
2975 cgrad            do l=1,3
2976 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
2977 cgrad            enddo
2978 cgrad          enddo
2979           ggg(1)=facvdw*xj
2980           ggg(2)=facvdw*yj
2981           ggg(3)=facvdw*zj
2982 c          do k=1,3
2983 c            ghalf=0.5D0*ggg(k)
2984 c            gvdwpp(k,i)=gvdwpp(k,i)+ghalf
2985 c            gvdwpp(k,j)=gvdwpp(k,j)+ghalf
2986 c          enddo
2987 c 9/28/08 AL Gradient compotents will be summed only at the end
2988           do k=1,3
2989             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2990             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2991           enddo
2992 *
2993 * Loop over residues i+1 thru j-1.
2994 *
2995 cgrad          do k=i+1,j-1
2996 cgrad            do l=1,3
2997 cgrad              gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
2998 cgrad            enddo
2999 cgrad          enddo
3000 #else
3001           facvdw=ev1+evdwij
3002           facel=el1+eesij
3003           fac1=fac
3004           fac=-3*rrmij*(facvdw+facvdw+facel)
3005           erij(1)=xj*rmij
3006           erij(2)=yj*rmij
3007           erij(3)=zj*rmij
3008 *
3009 * Radial derivatives. First process both termini of the fragment (i,j)
3010 *
3011           ggg(1)=fac*xj
3012           ggg(2)=fac*yj
3013           ggg(3)=fac*zj
3014 c          do k=1,3
3015 c            ghalf=0.5D0*ggg(k)
3016 c            gelc(k,i)=gelc(k,i)+ghalf
3017 c            gelc(k,j)=gelc(k,j)+ghalf
3018 c          enddo
3019 c 9/28/08 AL Gradient compotents will be summed only at the end
3020           do k=1,3
3021             gelc_long(k,j)=gelc(k,j)+ggg(k)
3022             gelc_long(k,i)=gelc(k,i)-ggg(k)
3023           enddo
3024 *
3025 * Loop over residues i+1 thru j-1.
3026 *
3027 cgrad          do k=i+1,j-1
3028 cgrad            do l=1,3
3029 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3030 cgrad            enddo
3031 cgrad          enddo
3032 c 9/28/08 AL Gradient compotents will be summed only at the end
3033           ggg(1)=facvdw*xj
3034           ggg(2)=facvdw*yj
3035           ggg(3)=facvdw*zj
3036           do k=1,3
3037             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3038             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3039           enddo
3040 #endif
3041 *
3042 * Angular part
3043 *
3044           ecosa=2.0D0*fac3*fac1+fac4
3045           fac4=-3.0D0*fac4
3046           fac3=-6.0D0*fac3
3047           ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3048           ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3049           do k=1,3
3050             dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3051             dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3052           enddo
3053 cd        print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3054 cd   &          (dcosg(k),k=1,3)
3055           do k=1,3
3056             ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3057           enddo
3058 c          do k=1,3
3059 c            ghalf=0.5D0*ggg(k)
3060 c            gelc(k,i)=gelc(k,i)+ghalf
3061 c     &               +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3062 c     &               + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3063 c            gelc(k,j)=gelc(k,j)+ghalf
3064 c     &               +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3065 c     &               + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3066 c          enddo
3067 cgrad          do k=i+1,j-1
3068 cgrad            do l=1,3
3069 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3070 cgrad            enddo
3071 cgrad          enddo
3072           do k=1,3
3073             gelc(k,i)=gelc(k,i)
3074      &               +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3075      &               + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3076             gelc(k,j)=gelc(k,j)
3077      &               +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3078      &               + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3079             gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3080             gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3081           enddo
3082           IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3083      &        .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3084      &        .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3085 C
3086 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3087 C   energy of a peptide unit is assumed in the form of a second-order
3088 C   Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3089 C   Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3090 C   are computed for EVERY pair of non-contiguous peptide groups.
3091 C
3092           if (j.lt.nres-1) then
3093             j1=j+1
3094             j2=j-1
3095           else
3096             j1=j-1
3097             j2=j-2
3098           endif
3099           kkk=0
3100           do k=1,2
3101             do l=1,2
3102               kkk=kkk+1
3103               muij(kkk)=mu(k,i)*mu(l,j)
3104             enddo
3105           enddo
3106 cd         write (iout,*) 'EELEC: i',i,' j',j
3107 cd          write (iout,*) 'j',j,' j1',j1,' j2',j2
3108 cd          write(iout,*) 'muij',muij
3109           ury=scalar(uy(1,i),erij)
3110           urz=scalar(uz(1,i),erij)
3111           vry=scalar(uy(1,j),erij)
3112           vrz=scalar(uz(1,j),erij)
3113           a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3114           a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3115           a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3116           a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3117           fac=dsqrt(-ael6i)*r3ij
3118           a22=a22*fac
3119           a23=a23*fac
3120           a32=a32*fac
3121           a33=a33*fac
3122 cd          write (iout,'(4i5,4f10.5)')
3123 cd     &     i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3124 cd          write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3125 cd          write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3126 cd     &      uy(:,j),uz(:,j)
3127 cd          write (iout,'(4f10.5)')
3128 cd     &      scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3129 cd     &      scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3130 cd          write (iout,'(4f10.5)') ury,urz,vry,vrz
3131 cd           write (iout,'(9f10.5/)')
3132 cd     &      fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3133 C Derivatives of the elements of A in virtual-bond vectors
3134           call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3135           do k=1,3
3136             uryg(k,1)=scalar(erder(1,k),uy(1,i))
3137             uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3138             uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3139             urzg(k,1)=scalar(erder(1,k),uz(1,i))
3140             urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3141             urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3142             vryg(k,1)=scalar(erder(1,k),uy(1,j))
3143             vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3144             vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3145             vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3146             vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3147             vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3148           enddo
3149 C Compute radial contributions to the gradient
3150           facr=-3.0d0*rrmij
3151           a22der=a22*facr
3152           a23der=a23*facr
3153           a32der=a32*facr
3154           a33der=a33*facr
3155           agg(1,1)=a22der*xj
3156           agg(2,1)=a22der*yj
3157           agg(3,1)=a22der*zj
3158           agg(1,2)=a23der*xj
3159           agg(2,2)=a23der*yj
3160           agg(3,2)=a23der*zj
3161           agg(1,3)=a32der*xj
3162           agg(2,3)=a32der*yj
3163           agg(3,3)=a32der*zj
3164           agg(1,4)=a33der*xj
3165           agg(2,4)=a33der*yj
3166           agg(3,4)=a33der*zj
3167 C Add the contributions coming from er
3168           fac3=-3.0d0*fac
3169           do k=1,3
3170             agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3171             agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3172             agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3173             agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3174           enddo
3175           do k=1,3
3176 C Derivatives in DC(i)
3177 cgrad            ghalf1=0.5d0*agg(k,1)
3178 cgrad            ghalf2=0.5d0*agg(k,2)
3179 cgrad            ghalf3=0.5d0*agg(k,3)
3180 cgrad            ghalf4=0.5d0*agg(k,4)
3181             aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3182      &      -3.0d0*uryg(k,2)*vry)!+ghalf1
3183             aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3184      &      -3.0d0*uryg(k,2)*vrz)!+ghalf2
3185             aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3186      &      -3.0d0*urzg(k,2)*vry)!+ghalf3
3187             aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3188      &      -3.0d0*urzg(k,2)*vrz)!+ghalf4
3189 C Derivatives in DC(i+1)
3190             aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3191      &      -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3192             aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3193      &      -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3194             aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3195      &      -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3196             aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3197      &      -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3198 C Derivatives in DC(j)
3199             aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3200      &      -3.0d0*vryg(k,2)*ury)!+ghalf1
3201             aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3202      &      -3.0d0*vrzg(k,2)*ury)!+ghalf2
3203             aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3204      &      -3.0d0*vryg(k,2)*urz)!+ghalf3
3205             aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3206      &      -3.0d0*vrzg(k,2)*urz)!+ghalf4
3207 C Derivatives in DC(j+1) or DC(nres-1)
3208             aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3209      &      -3.0d0*vryg(k,3)*ury)
3210             aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3211      &      -3.0d0*vrzg(k,3)*ury)
3212             aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3213      &      -3.0d0*vryg(k,3)*urz)
3214             aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3215      &      -3.0d0*vrzg(k,3)*urz)
3216 cgrad            if (j.eq.nres-1 .and. i.lt.j-2) then
3217 cgrad              do l=1,4
3218 cgrad                aggj1(k,l)=aggj1(k,l)+agg(k,l)
3219 cgrad              enddo
3220 cgrad            endif
3221           enddo
3222           acipa(1,1)=a22
3223           acipa(1,2)=a23
3224           acipa(2,1)=a32
3225           acipa(2,2)=a33
3226           a22=-a22
3227           a23=-a23
3228           do l=1,2
3229             do k=1,3
3230               agg(k,l)=-agg(k,l)
3231               aggi(k,l)=-aggi(k,l)
3232               aggi1(k,l)=-aggi1(k,l)
3233               aggj(k,l)=-aggj(k,l)
3234               aggj1(k,l)=-aggj1(k,l)
3235             enddo
3236           enddo
3237           if (j.lt.nres-1) then
3238             a22=-a22
3239             a32=-a32
3240             do l=1,3,2
3241               do k=1,3
3242                 agg(k,l)=-agg(k,l)
3243                 aggi(k,l)=-aggi(k,l)
3244                 aggi1(k,l)=-aggi1(k,l)
3245                 aggj(k,l)=-aggj(k,l)
3246                 aggj1(k,l)=-aggj1(k,l)
3247               enddo
3248             enddo
3249           else
3250             a22=-a22
3251             a23=-a23
3252             a32=-a32
3253             a33=-a33
3254             do l=1,4
3255               do k=1,3
3256                 agg(k,l)=-agg(k,l)
3257                 aggi(k,l)=-aggi(k,l)
3258                 aggi1(k,l)=-aggi1(k,l)
3259                 aggj(k,l)=-aggj(k,l)
3260                 aggj1(k,l)=-aggj1(k,l)
3261               enddo
3262             enddo
3263           endif
3264           ENDIF ! WCORR
3265           IF (wel_loc.gt.0.0d0) THEN
3266 C Contribution to the local-electrostatic energy coming from the i-j pair
3267           eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3268      &     +a33*muij(4)
3269 cd          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3270
3271           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3272      &            'eelloc',i,j,eel_loc_ij
3273
3274           eel_loc=eel_loc+eel_loc_ij
3275 C Partial derivatives in virtual-bond dihedral angles gamma
3276           if (i.gt.1)
3277      &    gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3278      &            a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3279      &           +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3280           gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3281      &            a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3282      &           +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3283 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3284           do l=1,3
3285             ggg(l)=agg(l,1)*muij(1)+
3286      &          agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3287             gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3288             gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3289 cgrad            ghalf=0.5d0*ggg(l)
3290 cgrad            gel_loc(l,i)=gel_loc(l,i)+ghalf
3291 cgrad            gel_loc(l,j)=gel_loc(l,j)+ghalf
3292           enddo
3293 cgrad          do k=i+1,j2
3294 cgrad            do l=1,3
3295 cgrad              gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3296 cgrad            enddo
3297 cgrad          enddo
3298 C Remaining derivatives of eello
3299           do l=1,3
3300             gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3301      &          aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3302             gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3303      &          aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3304             gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3305      &          aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3306             gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3307      &          aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3308           enddo
3309           ENDIF
3310 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3311 c          if (j.gt.i+1 .and. num_conti.le.maxconts) then
3312           if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3313      &       .and. num_conti.le.maxconts) then
3314 c            write (iout,*) i,j," entered corr"
3315 C
3316 C Calculate the contact function. The ith column of the array JCONT will
3317 C contain the numbers of atoms that make contacts with the atom I (of numbers
3318 C greater than I). The arrays FACONT and GACONT will contain the values of
3319 C the contact function and its derivative.
3320 c           r0ij=1.02D0*rpp(iteli,itelj)
3321 c           r0ij=1.11D0*rpp(iteli,itelj)
3322             r0ij=2.20D0*rpp(iteli,itelj)
3323 c           r0ij=1.55D0*rpp(iteli,itelj)
3324             call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3325             if (fcont.gt.0.0D0) then
3326               num_conti=num_conti+1
3327               if (num_conti.gt.maxconts) then
3328                 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3329      &                         ' will skip next contacts for this conf.'
3330               else
3331                 jcont_hb(num_conti,i)=j
3332 cd                write (iout,*) "i",i," j",j," num_conti",num_conti,
3333 cd     &           " jcont_hb",jcont_hb(num_conti,i)
3334                 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3335      &          wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3336 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3337 C  terms.
3338                 d_cont(num_conti,i)=rij
3339 cd                write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3340 C     --- Electrostatic-interaction matrix ---
3341                 a_chuj(1,1,num_conti,i)=a22
3342                 a_chuj(1,2,num_conti,i)=a23
3343                 a_chuj(2,1,num_conti,i)=a32
3344                 a_chuj(2,2,num_conti,i)=a33
3345 C     --- Gradient of rij
3346                 do kkk=1,3
3347                   grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3348                 enddo
3349                 kkll=0
3350                 do k=1,2
3351                   do l=1,2
3352                     kkll=kkll+1
3353                     do m=1,3
3354                       a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3355                       a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3356                       a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3357                       a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3358                       a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3359                     enddo
3360                   enddo
3361                 enddo
3362                 ENDIF
3363                 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3364 C Calculate contact energies
3365                 cosa4=4.0D0*cosa
3366                 wij=cosa-3.0D0*cosb*cosg
3367                 cosbg1=cosb+cosg
3368                 cosbg2=cosb-cosg
3369 c               fac3=dsqrt(-ael6i)/r0ij**3
3370                 fac3=dsqrt(-ael6i)*r3ij
3371 c                 ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3372                 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3373                 if (ees0tmp.gt.0) then
3374                   ees0pij=dsqrt(ees0tmp)
3375                 else
3376                   ees0pij=0
3377                 endif
3378 c                ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3379                 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3380                 if (ees0tmp.gt.0) then
3381                   ees0mij=dsqrt(ees0tmp)
3382                 else
3383                   ees0mij=0
3384                 endif
3385 c               ees0mij=0.0D0
3386                 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3387                 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3388 C Diagnostics. Comment out or remove after debugging!
3389 c               ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3390 c               ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3391 c               ees0m(num_conti,i)=0.0D0
3392 C End diagnostics.
3393 c               write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3394 c    & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3395 C Angular derivatives of the contact function
3396                 ees0pij1=fac3/ees0pij
3397                 ees0mij1=fac3/ees0mij
3398                 fac3p=-3.0D0*fac3*rrmij
3399                 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3400                 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3401 c               ees0mij1=0.0D0
3402                 ecosa1=       ees0pij1*( 1.0D0+0.5D0*wij)
3403                 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3404                 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3405                 ecosa2=       ees0mij1*(-1.0D0+0.5D0*wij)
3406                 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3407                 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3408                 ecosap=ecosa1+ecosa2
3409                 ecosbp=ecosb1+ecosb2
3410                 ecosgp=ecosg1+ecosg2
3411                 ecosam=ecosa1-ecosa2
3412                 ecosbm=ecosb1-ecosb2
3413                 ecosgm=ecosg1-ecosg2
3414 C Diagnostics
3415 c               ecosap=ecosa1
3416 c               ecosbp=ecosb1
3417 c               ecosgp=ecosg1
3418 c               ecosam=0.0D0
3419 c               ecosbm=0.0D0
3420 c               ecosgm=0.0D0
3421 C End diagnostics
3422                 facont_hb(num_conti,i)=fcont
3423                 fprimcont=fprimcont/rij
3424 cd              facont_hb(num_conti,i)=1.0D0
3425 C Following line is for diagnostics.
3426 cd              fprimcont=0.0D0
3427                 do k=1,3
3428                   dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3429                   dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3430                 enddo
3431                 do k=1,3
3432                   gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3433                   gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3434                 enddo
3435                 gggp(1)=gggp(1)+ees0pijp*xj
3436                 gggp(2)=gggp(2)+ees0pijp*yj
3437                 gggp(3)=gggp(3)+ees0pijp*zj
3438                 gggm(1)=gggm(1)+ees0mijp*xj
3439                 gggm(2)=gggm(2)+ees0mijp*yj
3440                 gggm(3)=gggm(3)+ees0mijp*zj
3441 C Derivatives due to the contact function
3442                 gacont_hbr(1,num_conti,i)=fprimcont*xj
3443                 gacont_hbr(2,num_conti,i)=fprimcont*yj
3444                 gacont_hbr(3,num_conti,i)=fprimcont*zj
3445                 do k=1,3
3446 c
3447 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3448 c          following the change of gradient-summation algorithm.
3449 c
3450 cgrad                  ghalfp=0.5D0*gggp(k)
3451 cgrad                  ghalfm=0.5D0*gggm(k)
3452                   gacontp_hb1(k,num_conti,i)=!ghalfp
3453      &              +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3454      &              + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3455                   gacontp_hb2(k,num_conti,i)=!ghalfp
3456      &              +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3457      &              + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3458                   gacontp_hb3(k,num_conti,i)=gggp(k)
3459                   gacontm_hb1(k,num_conti,i)=!ghalfm
3460      &              +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3461      &              + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3462                   gacontm_hb2(k,num_conti,i)=!ghalfm
3463      &              +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3464      &              + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3465                   gacontm_hb3(k,num_conti,i)=gggm(k)
3466                 enddo
3467 C Diagnostics. Comment out or remove after debugging!
3468 cdiag           do k=1,3
3469 cdiag             gacontp_hb1(k,num_conti,i)=0.0D0
3470 cdiag             gacontp_hb2(k,num_conti,i)=0.0D0
3471 cdiag             gacontp_hb3(k,num_conti,i)=0.0D0
3472 cdiag             gacontm_hb1(k,num_conti,i)=0.0D0
3473 cdiag             gacontm_hb2(k,num_conti,i)=0.0D0
3474 cdiag             gacontm_hb3(k,num_conti,i)=0.0D0
3475 cdiag           enddo
3476               ENDIF ! wcorr
3477               endif  ! num_conti.le.maxconts
3478             endif  ! fcont.gt.0
3479           endif    ! j.gt.i+1
3480           if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3481             do k=1,4
3482               do l=1,3
3483                 ghalf=0.5d0*agg(l,k)
3484                 aggi(l,k)=aggi(l,k)+ghalf
3485                 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3486                 aggj(l,k)=aggj(l,k)+ghalf
3487               enddo
3488             enddo
3489             if (j.eq.nres-1 .and. i.lt.j-2) then
3490               do k=1,4
3491                 do l=1,3
3492                   aggj1(l,k)=aggj1(l,k)+agg(l,k)
3493                 enddo
3494               enddo
3495             endif
3496           endif
3497 c          t_eelecij=t_eelecij+MPI_Wtime()-time00
3498       return
3499       end
3500 C-----------------------------------------------------------------------------
3501       subroutine eturn3(i,eello_turn3)
3502 C Third- and fourth-order contributions from turns
3503       implicit real*8 (a-h,o-z)
3504       include 'DIMENSIONS'
3505       include 'COMMON.IOUNITS'
3506       include 'COMMON.GEO'
3507       include 'COMMON.VAR'
3508       include 'COMMON.LOCAL'
3509       include 'COMMON.CHAIN'
3510       include 'COMMON.DERIV'
3511       include 'COMMON.INTERACT'
3512       include 'COMMON.CONTACTS'
3513       include 'COMMON.TORSION'
3514       include 'COMMON.VECTORS'
3515       include 'COMMON.FFIELD'
3516       include 'COMMON.CONTROL'
3517       dimension ggg(3)
3518       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3519      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3520      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3521       double precision agg(3,4),aggi(3,4),aggi1(3,4),
3522      &    aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3523       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3524      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3525      &    num_conti,j1,j2
3526       j=i+2
3527 c      write (iout,*) "eturn3",i,j,j1,j2
3528       a_temp(1,1)=a22
3529       a_temp(1,2)=a23
3530       a_temp(2,1)=a32
3531       a_temp(2,2)=a33
3532 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3533 C
3534 C               Third-order contributions
3535 C
3536 C                 (i+2)o----(i+3)
3537 C                      | |
3538 C                      | |
3539 C                 (i+1)o----i
3540 C
3541 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3542 cd        call checkint_turn3(i,a_temp,eello_turn3_num)
3543         call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3544         call transpose2(auxmat(1,1),auxmat1(1,1))
3545         call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3546         eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3547         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3548      &          'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3549 cd        write (2,*) 'i,',i,' j',j,'eello_turn3',
3550 cd     &    0.5d0*(pizda(1,1)+pizda(2,2)),
3551 cd     &    ' eello_turn3_num',4*eello_turn3_num
3552 C Derivatives in gamma(i)
3553         call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3554         call transpose2(auxmat2(1,1),auxmat3(1,1))
3555         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3556         gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3557 C Derivatives in gamma(i+1)
3558         call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3559         call transpose2(auxmat2(1,1),auxmat3(1,1))
3560         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3561         gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3562      &    +0.5d0*(pizda(1,1)+pizda(2,2))
3563 C Cartesian derivatives
3564         do l=1,3
3565 c            ghalf1=0.5d0*agg(l,1)
3566 c            ghalf2=0.5d0*agg(l,2)
3567 c            ghalf3=0.5d0*agg(l,3)
3568 c            ghalf4=0.5d0*agg(l,4)
3569           a_temp(1,1)=aggi(l,1)!+ghalf1
3570           a_temp(1,2)=aggi(l,2)!+ghalf2
3571           a_temp(2,1)=aggi(l,3)!+ghalf3
3572           a_temp(2,2)=aggi(l,4)!+ghalf4
3573           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3574           gcorr3_turn(l,i)=gcorr3_turn(l,i)
3575      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3576           a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3577           a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3578           a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3579           a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3580           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3581           gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3582      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3583           a_temp(1,1)=aggj(l,1)!+ghalf1
3584           a_temp(1,2)=aggj(l,2)!+ghalf2
3585           a_temp(2,1)=aggj(l,3)!+ghalf3
3586           a_temp(2,2)=aggj(l,4)!+ghalf4
3587           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3588           gcorr3_turn(l,j)=gcorr3_turn(l,j)
3589      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3590           a_temp(1,1)=aggj1(l,1)
3591           a_temp(1,2)=aggj1(l,2)
3592           a_temp(2,1)=aggj1(l,3)
3593           a_temp(2,2)=aggj1(l,4)
3594           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3595           gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3596      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3597         enddo
3598       return
3599       end
3600 C-------------------------------------------------------------------------------
3601       subroutine eturn4(i,eello_turn4)
3602 C Third- and fourth-order contributions from turns
3603       implicit real*8 (a-h,o-z)
3604       include 'DIMENSIONS'
3605       include 'COMMON.IOUNITS'
3606       include 'COMMON.GEO'
3607       include 'COMMON.VAR'
3608       include 'COMMON.LOCAL'
3609       include 'COMMON.CHAIN'
3610       include 'COMMON.DERIV'
3611       include 'COMMON.INTERACT'
3612       include 'COMMON.CONTACTS'
3613       include 'COMMON.TORSION'
3614       include 'COMMON.VECTORS'
3615       include 'COMMON.FFIELD'
3616       include 'COMMON.CONTROL'
3617       dimension ggg(3)
3618       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3619      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3620      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3621       double precision agg(3,4),aggi(3,4),aggi1(3,4),
3622      &    aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3623       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3624      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3625      &    num_conti,j1,j2
3626       j=i+3
3627 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3628 C
3629 C               Fourth-order contributions
3630 C
3631 C                 (i+3)o----(i+4)
3632 C                     /  |
3633 C               (i+2)o   |
3634 C                     \  |
3635 C                 (i+1)o----i
3636 C
3637 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3638 cd        call checkint_turn4(i,a_temp,eello_turn4_num)
3639 c        write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3640         a_temp(1,1)=a22
3641         a_temp(1,2)=a23
3642         a_temp(2,1)=a32
3643         a_temp(2,2)=a33
3644         iti1=itortyp(itype(i+1))
3645         iti2=itortyp(itype(i+2))
3646         iti3=itortyp(itype(i+3))
3647 c        write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3648         call transpose2(EUg(1,1,i+1),e1t(1,1))
3649         call transpose2(Eug(1,1,i+2),e2t(1,1))
3650         call transpose2(Eug(1,1,i+3),e3t(1,1))
3651         call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3652         call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3653         s1=scalar2(b1(1,iti2),auxvec(1))
3654         call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3655         call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3656         s2=scalar2(b1(1,iti1),auxvec(1))
3657         call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3658         call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3659         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3660         eello_turn4=eello_turn4-(s1+s2+s3)
3661         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3662      &      'eturn4',i,j,-(s1+s2+s3)
3663 cd        write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3664 cd     &    ' eello_turn4_num',8*eello_turn4_num
3665 C Derivatives in gamma(i)
3666         call transpose2(EUgder(1,1,i+1),e1tder(1,1))
3667         call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
3668         call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
3669         s1=scalar2(b1(1,iti2),auxvec(1))
3670         call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
3671         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3672         gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
3673 C Derivatives in gamma(i+1)
3674         call transpose2(EUgder(1,1,i+2),e2tder(1,1))
3675         call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
3676         s2=scalar2(b1(1,iti1),auxvec(1))
3677         call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
3678         call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
3679         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3680         gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
3681 C Derivatives in gamma(i+2)
3682         call transpose2(EUgder(1,1,i+3),e3tder(1,1))
3683         call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
3684         s1=scalar2(b1(1,iti2),auxvec(1))
3685         call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
3686         call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
3687         s2=scalar2(b1(1,iti1),auxvec(1))
3688         call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
3689         call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
3690         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3691         gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
3692 C Cartesian derivatives
3693 C Derivatives of this turn contributions in DC(i+2)
3694         if (j.lt.nres-1) then
3695           do l=1,3
3696             a_temp(1,1)=agg(l,1)
3697             a_temp(1,2)=agg(l,2)
3698             a_temp(2,1)=agg(l,3)
3699             a_temp(2,2)=agg(l,4)
3700             call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3701             call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3702             s1=scalar2(b1(1,iti2),auxvec(1))
3703             call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3704             call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3705             s2=scalar2(b1(1,iti1),auxvec(1))
3706             call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3707             call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3708             s3=0.5d0*(pizda(1,1)+pizda(2,2))
3709             ggg(l)=-(s1+s2+s3)
3710             gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
3711           enddo
3712         endif
3713 C Remaining derivatives of this turn contribution
3714         do l=1,3
3715           a_temp(1,1)=aggi(l,1)
3716           a_temp(1,2)=aggi(l,2)
3717           a_temp(2,1)=aggi(l,3)
3718           a_temp(2,2)=aggi(l,4)
3719           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3720           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3721           s1=scalar2(b1(1,iti2),auxvec(1))
3722           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3723           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3724           s2=scalar2(b1(1,iti1),auxvec(1))
3725           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3726           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3727           s3=0.5d0*(pizda(1,1)+pizda(2,2))
3728           gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
3729           a_temp(1,1)=aggi1(l,1)
3730           a_temp(1,2)=aggi1(l,2)
3731           a_temp(2,1)=aggi1(l,3)
3732           a_temp(2,2)=aggi1(l,4)
3733           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3734           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3735           s1=scalar2(b1(1,iti2),auxvec(1))
3736           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3737           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3738           s2=scalar2(b1(1,iti1),auxvec(1))
3739           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3740           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3741           s3=0.5d0*(pizda(1,1)+pizda(2,2))
3742           gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
3743           a_temp(1,1)=aggj(l,1)
3744           a_temp(1,2)=aggj(l,2)
3745           a_temp(2,1)=aggj(l,3)
3746           a_temp(2,2)=aggj(l,4)
3747           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3748           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3749           s1=scalar2(b1(1,iti2),auxvec(1))
3750           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3751           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3752           s2=scalar2(b1(1,iti1),auxvec(1))
3753           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3754           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3755           s3=0.5d0*(pizda(1,1)+pizda(2,2))
3756           gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
3757           a_temp(1,1)=aggj1(l,1)
3758           a_temp(1,2)=aggj1(l,2)
3759           a_temp(2,1)=aggj1(l,3)
3760           a_temp(2,2)=aggj1(l,4)
3761           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3762           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3763           s1=scalar2(b1(1,iti2),auxvec(1))
3764           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3765           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3766           s2=scalar2(b1(1,iti1),auxvec(1))
3767           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3768           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3769           s3=0.5d0*(pizda(1,1)+pizda(2,2))
3770 c          write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
3771           gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
3772         enddo
3773       return
3774       end
3775 C-----------------------------------------------------------------------------
3776       subroutine vecpr(u,v,w)
3777       implicit real*8(a-h,o-z)
3778       dimension u(3),v(3),w(3)
3779       w(1)=u(2)*v(3)-u(3)*v(2)
3780       w(2)=-u(1)*v(3)+u(3)*v(1)
3781       w(3)=u(1)*v(2)-u(2)*v(1)
3782       return
3783       end
3784 C-----------------------------------------------------------------------------
3785       subroutine unormderiv(u,ugrad,unorm,ungrad)
3786 C This subroutine computes the derivatives of a normalized vector u, given
3787 C the derivatives computed without normalization conditions, ugrad. Returns
3788 C ungrad.
3789       implicit none
3790       double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
3791       double precision vec(3)
3792       double precision scalar
3793       integer i,j
3794 c      write (2,*) 'ugrad',ugrad
3795 c      write (2,*) 'u',u
3796       do i=1,3
3797         vec(i)=scalar(ugrad(1,i),u(1))
3798       enddo
3799 c      write (2,*) 'vec',vec
3800       do i=1,3
3801         do j=1,3
3802           ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
3803         enddo
3804       enddo
3805 c      write (2,*) 'ungrad',ungrad
3806       return
3807       end
3808 C-----------------------------------------------------------------------------
3809       subroutine escp_soft_sphere(evdw2,evdw2_14)
3810 C
3811 C This subroutine calculates the excluded-volume interaction energy between
3812 C peptide-group centers and side chains and its gradient in virtual-bond and
3813 C side-chain vectors.
3814 C
3815       implicit real*8 (a-h,o-z)
3816       include 'DIMENSIONS'
3817       include 'COMMON.GEO'
3818       include 'COMMON.VAR'
3819       include 'COMMON.LOCAL'
3820       include 'COMMON.CHAIN'
3821       include 'COMMON.DERIV'
3822       include 'COMMON.INTERACT'
3823       include 'COMMON.FFIELD'
3824       include 'COMMON.IOUNITS'
3825       include 'COMMON.CONTROL'
3826       dimension ggg(3)
3827       evdw2=0.0D0
3828       evdw2_14=0.0d0
3829       r0_scp=4.5d0
3830 cd    print '(a)','Enter ESCP'
3831 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
3832       do i=iatscp_s,iatscp_e
3833         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
3834         iteli=itel(i)
3835         xi=0.5D0*(c(1,i)+c(1,i+1))
3836         yi=0.5D0*(c(2,i)+c(2,i+1))
3837         zi=0.5D0*(c(3,i)+c(3,i+1))
3838
3839         do iint=1,nscp_gr(i)
3840
3841         do j=iscpstart(i,iint),iscpend(i,iint)
3842           if (itype(j).eq.ntyp1) cycle
3843           itypj=iabs(itype(j))
3844 C Uncomment following three lines for SC-p interactions
3845 c         xj=c(1,nres+j)-xi
3846 c         yj=c(2,nres+j)-yi
3847 c         zj=c(3,nres+j)-zi
3848 C Uncomment following three lines for Ca-p interactions
3849           xj=c(1,j)-xi
3850           yj=c(2,j)-yi
3851           zj=c(3,j)-zi
3852           rij=xj*xj+yj*yj+zj*zj
3853           r0ij=r0_scp
3854           r0ijsq=r0ij*r0ij
3855           if (rij.lt.r0ijsq) then
3856             evdwij=0.25d0*(rij-r0ijsq)**2
3857             fac=rij-r0ijsq
3858           else
3859             evdwij=0.0d0
3860             fac=0.0d0
3861           endif
3862           evdw2=evdw2+evdwij
3863 C
3864 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
3865 C
3866           ggg(1)=xj*fac
3867           ggg(2)=yj*fac
3868           ggg(3)=zj*fac
3869 cgrad          if (j.lt.i) then
3870 cd          write (iout,*) 'j<i'
3871 C Uncomment following three lines for SC-p interactions
3872 c           do k=1,3
3873 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
3874 c           enddo
3875 cgrad          else
3876 cd          write (iout,*) 'j>i'
3877 cgrad            do k=1,3
3878 cgrad              ggg(k)=-ggg(k)
3879 C Uncomment following line for SC-p interactions
3880 c             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
3881 cgrad            enddo
3882 cgrad          endif
3883 cgrad          do k=1,3
3884 cgrad            gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
3885 cgrad          enddo
3886 cgrad          kstart=min0(i+1,j)
3887 cgrad          kend=max0(i-1,j-1)
3888 cd        write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
3889 cd        write (iout,*) ggg(1),ggg(2),ggg(3)
3890 cgrad          do k=kstart,kend
3891 cgrad            do l=1,3
3892 cgrad              gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
3893 cgrad            enddo
3894 cgrad          enddo
3895           do k=1,3
3896             gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
3897             gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
3898           enddo
3899         enddo
3900
3901         enddo ! iint
3902       enddo ! i
3903       return
3904       end
3905 C-----------------------------------------------------------------------------
3906       subroutine escp(evdw2,evdw2_14)
3907 C
3908 C This subroutine calculates the excluded-volume interaction energy between
3909 C peptide-group centers and side chains and its gradient in virtual-bond and
3910 C side-chain vectors.
3911 C
3912       implicit real*8 (a-h,o-z)
3913       include 'DIMENSIONS'
3914       include 'COMMON.GEO'
3915       include 'COMMON.VAR'
3916       include 'COMMON.LOCAL'
3917       include 'COMMON.CHAIN'
3918       include 'COMMON.DERIV'
3919       include 'COMMON.INTERACT'
3920       include 'COMMON.FFIELD'
3921       include 'COMMON.IOUNITS'
3922       include 'COMMON.CONTROL'
3923       dimension ggg(3)
3924       evdw2=0.0D0
3925       evdw2_14=0.0d0
3926 cd    print '(a)','Enter ESCP'
3927 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
3928       do i=iatscp_s,iatscp_e
3929         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
3930         iteli=itel(i)
3931         xi=0.5D0*(c(1,i)+c(1,i+1))
3932         yi=0.5D0*(c(2,i)+c(2,i+1))
3933         zi=0.5D0*(c(3,i)+c(3,i+1))
3934
3935         do iint=1,nscp_gr(i)
3936
3937         do j=iscpstart(i,iint),iscpend(i,iint)
3938           itypj=iabs(itype(j))
3939           if (itypj.eq.ntyp1) cycle
3940 C Uncomment following three lines for SC-p interactions
3941 c         xj=c(1,nres+j)-xi
3942 c         yj=c(2,nres+j)-yi
3943 c         zj=c(3,nres+j)-zi
3944 C Uncomment following three lines for Ca-p interactions
3945           xj=c(1,j)-xi
3946           yj=c(2,j)-yi
3947           zj=c(3,j)-zi
3948           rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
3949           fac=rrij**expon2
3950           e1=fac*fac*aad(itypj,iteli)
3951           e2=fac*bad(itypj,iteli)
3952           if (iabs(j-i) .le. 2) then
3953             e1=scal14*e1
3954             e2=scal14*e2
3955             evdw2_14=evdw2_14+e1+e2
3956           endif
3957           evdwij=e1+e2
3958           evdw2=evdw2+evdwij
3959           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3960      &        'evdw2',i,j,evdwij
3961 C
3962 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
3963 C
3964           fac=-(evdwij+e1)*rrij
3965           ggg(1)=xj*fac
3966           ggg(2)=yj*fac
3967           ggg(3)=zj*fac
3968 cgrad          if (j.lt.i) then
3969 cd          write (iout,*) 'j<i'
3970 C Uncomment following three lines for SC-p interactions
3971 c           do k=1,3
3972 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
3973 c           enddo
3974 cgrad          else
3975 cd          write (iout,*) 'j>i'
3976 cgrad            do k=1,3
3977 cgrad              ggg(k)=-ggg(k)
3978 C Uncomment following line for SC-p interactions
3979 ccgrad             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
3980 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
3981 cgrad            enddo
3982 cgrad          endif
3983 cgrad          do k=1,3
3984 cgrad            gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
3985 cgrad          enddo
3986 cgrad          kstart=min0(i+1,j)
3987 cgrad          kend=max0(i-1,j-1)
3988 cd        write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
3989 cd        write (iout,*) ggg(1),ggg(2),ggg(3)
3990 cgrad          do k=kstart,kend
3991 cgrad            do l=1,3
3992 cgrad              gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
3993 cgrad            enddo
3994 cgrad          enddo
3995           do k=1,3
3996             gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
3997             gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
3998           enddo
3999         enddo
4000
4001         enddo ! iint
4002       enddo ! i
4003       do i=1,nct
4004         do j=1,3
4005           gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4006           gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4007           gradx_scp(j,i)=expon*gradx_scp(j,i)
4008         enddo
4009       enddo
4010 C******************************************************************************
4011 C
4012 C                              N O T E !!!
4013 C
4014 C To save time the factor EXPON has been extracted from ALL components
4015 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4016 C use!
4017 C
4018 C******************************************************************************
4019       return
4020       end
4021 C--------------------------------------------------------------------------
4022       subroutine edis(ehpb)
4023 C
4024 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4025 C
4026       implicit real*8 (a-h,o-z)
4027       include 'DIMENSIONS'
4028       include 'COMMON.SBRIDGE'
4029       include 'COMMON.CHAIN'
4030       include 'COMMON.DERIV'
4031       include 'COMMON.VAR'
4032       include 'COMMON.INTERACT'
4033       include 'COMMON.IOUNITS'
4034       dimension ggg(3)
4035       ehpb=0.0D0
4036 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4037 cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
4038       if (link_end.eq.0) return
4039       do i=link_start,link_end
4040 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4041 C CA-CA distance used in regularization of structure.
4042         ii=ihpb(i)
4043         jj=jhpb(i)
4044 C iii and jjj point to the residues for which the distance is assigned.
4045         if (ii.gt.nres) then
4046           iii=ii-nres
4047           jjj=jj-nres
4048         else
4049           iii=ii
4050           jjj=jj
4051         endif
4052 cd        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
4053 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4054 C    distance and angle dependent SS bond potential.
4055         if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
4056      & iabs(itype(jjj)).eq.1) then
4057           call ssbond_ene(iii,jjj,eij)
4058           ehpb=ehpb+2*eij
4059 cd          write (iout,*) "eij",eij
4060         else
4061 C Calculate the distance between the two points and its difference from the
4062 C target distance.
4063         dd=dist(ii,jj)
4064         rdis=dd-dhpb(i)
4065 C Get the force constant corresponding to this distance.
4066         waga=forcon(i)
4067 C Calculate the contribution to energy.
4068         ehpb=ehpb+waga*rdis*rdis
4069 C
4070 C Evaluate gradient.
4071 C
4072         fac=waga*rdis/dd
4073 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4074 cd   &   ' waga=',waga,' fac=',fac
4075         do j=1,3
4076           ggg(j)=fac*(c(j,jj)-c(j,ii))
4077         enddo
4078 cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4079 C If this is a SC-SC distance, we need to calculate the contributions to the
4080 C Cartesian gradient in the SC vectors (ghpbx).
4081         if (iii.lt.ii) then
4082           do j=1,3
4083             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4084             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4085           enddo
4086         endif
4087 cgrad        do j=iii,jjj-1
4088 cgrad          do k=1,3
4089 cgrad            ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4090 cgrad          enddo
4091 cgrad        enddo
4092         do k=1,3
4093           ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4094           ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4095         enddo
4096         endif
4097       enddo
4098       ehpb=0.5D0*ehpb
4099       return
4100       end
4101 C--------------------------------------------------------------------------
4102       subroutine ssbond_ene(i,j,eij)
4103 C
4104 C Calculate the distance and angle dependent SS-bond potential energy
4105 C using a free-energy function derived based on RHF/6-31G** ab initio
4106 C calculations of diethyl disulfide.
4107 C
4108 C A. Liwo and U. Kozlowska, 11/24/03
4109 C
4110       implicit real*8 (a-h,o-z)
4111       include 'DIMENSIONS'
4112       include 'COMMON.SBRIDGE'
4113       include 'COMMON.CHAIN'
4114       include 'COMMON.DERIV'
4115       include 'COMMON.LOCAL'
4116       include 'COMMON.INTERACT'
4117       include 'COMMON.VAR'
4118       include 'COMMON.IOUNITS'
4119       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4120       itypi=iabs(itype(i))
4121       xi=c(1,nres+i)
4122       yi=c(2,nres+i)
4123       zi=c(3,nres+i)
4124       dxi=dc_norm(1,nres+i)
4125       dyi=dc_norm(2,nres+i)
4126       dzi=dc_norm(3,nres+i)
4127 c      dsci_inv=dsc_inv(itypi)
4128       dsci_inv=vbld_inv(nres+i)
4129       itypj=iabs(itype(j))
4130 c      dscj_inv=dsc_inv(itypj)
4131       dscj_inv=vbld_inv(nres+j)
4132       xj=c(1,nres+j)-xi
4133       yj=c(2,nres+j)-yi
4134       zj=c(3,nres+j)-zi
4135       dxj=dc_norm(1,nres+j)
4136       dyj=dc_norm(2,nres+j)
4137       dzj=dc_norm(3,nres+j)
4138       rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4139       rij=dsqrt(rrij)
4140       erij(1)=xj*rij
4141       erij(2)=yj*rij
4142       erij(3)=zj*rij
4143       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4144       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4145       om12=dxi*dxj+dyi*dyj+dzi*dzj
4146       do k=1,3
4147         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4148         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4149       enddo
4150       rij=1.0d0/rij
4151       deltad=rij-d0cm
4152       deltat1=1.0d0-om1
4153       deltat2=1.0d0+om2
4154       deltat12=om2-om1+2.0d0
4155       cosphi=om12-om1*om2
4156       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4157      &  +akct*deltad*deltat12
4158      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4159 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4160 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4161 c     &  " deltat12",deltat12," eij",eij
4162       ed=2*akcm*deltad+akct*deltat12
4163       pom1=akct*deltad
4164       pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4165       eom1=-2*akth*deltat1-pom1-om2*pom2
4166       eom2= 2*akth*deltat2+pom1-om1*pom2
4167       eom12=pom2
4168       do k=1,3
4169         ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4170         ghpbx(k,i)=ghpbx(k,i)-ggk
4171      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4172      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4173         ghpbx(k,j)=ghpbx(k,j)+ggk
4174      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4175      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4176         ghpbc(k,i)=ghpbc(k,i)-ggk
4177         ghpbc(k,j)=ghpbc(k,j)+ggk
4178       enddo
4179 C
4180 C Calculate the components of the gradient in DC and X
4181 C
4182 cgrad      do k=i,j-1
4183 cgrad        do l=1,3
4184 cgrad          ghpbc(l,k)=ghpbc(l,k)+gg(l)
4185 cgrad        enddo
4186 cgrad      enddo
4187       return
4188       end
4189 C--------------------------------------------------------------------------
4190       subroutine ebond(estr)
4191 c
4192 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4193 c
4194       implicit real*8 (a-h,o-z)
4195       include 'DIMENSIONS'
4196       include 'COMMON.LOCAL'
4197       include 'COMMON.GEO'
4198       include 'COMMON.INTERACT'
4199       include 'COMMON.DERIV'
4200       include 'COMMON.VAR'
4201       include 'COMMON.CHAIN'
4202       include 'COMMON.IOUNITS'
4203       include 'COMMON.NAMES'
4204       include 'COMMON.FFIELD'
4205       include 'COMMON.CONTROL'
4206       include 'COMMON.SETUP'
4207       double precision u(3),ud(3)
4208       estr=0.0d0
4209       estr1=0.0d0
4210       do i=ibondp_start,ibondp_end
4211         if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
4212           estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
4213           do j=1,3
4214           gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
4215      &      *dc(j,i-1)/vbld(i)
4216           enddo
4217           if (energy_dec) write(iout,*)
4218      &       "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
4219         else
4220         diff = vbld(i)-vbldp0
4221         if (energy_dec) write (iout,*)
4222      &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
4223         estr=estr+diff*diff
4224         do j=1,3
4225           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4226         enddo
4227 c        write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4228         endif
4229       enddo
4230       estr=0.5d0*AKP*estr+estr1
4231 c
4232 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4233 c
4234       do i=ibond_start,ibond_end
4235         iti=iabs(itype(i))
4236         if (iti.ne.10 .and. iti.ne.ntyp1) then
4237           nbi=nbondterm(iti)
4238           if (nbi.eq.1) then
4239             diff=vbld(i+nres)-vbldsc0(1,iti)
4240             if (energy_dec) write (iout,*)
4241      &      "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4242      &      AKSC(1,iti),AKSC(1,iti)*diff*diff
4243             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4244             do j=1,3
4245               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4246             enddo
4247           else
4248             do j=1,nbi
4249               diff=vbld(i+nres)-vbldsc0(j,iti)
4250               ud(j)=aksc(j,iti)*diff
4251               u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4252             enddo
4253             uprod=u(1)
4254             do j=2,nbi
4255               uprod=uprod*u(j)
4256             enddo
4257             usum=0.0d0
4258             usumsqder=0.0d0
4259             do j=1,nbi
4260               uprod1=1.0d0
4261               uprod2=1.0d0
4262               do k=1,nbi
4263                 if (k.ne.j) then
4264                   uprod1=uprod1*u(k)
4265                   uprod2=uprod2*u(k)*u(k)
4266                 endif
4267               enddo
4268               usum=usum+uprod1
4269               usumsqder=usumsqder+ud(j)*uprod2
4270             enddo
4271             estr=estr+uprod/usum
4272             do j=1,3
4273              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4274             enddo
4275           endif
4276         endif
4277       enddo
4278       return
4279       end
4280 #ifdef CRYST_THETA
4281 C--------------------------------------------------------------------------
4282       subroutine ebend(etheta)
4283 C
4284 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4285 C angles gamma and its derivatives in consecutive thetas and gammas.
4286 C
4287       implicit real*8 (a-h,o-z)
4288       include 'DIMENSIONS'
4289       include 'COMMON.LOCAL'
4290       include 'COMMON.GEO'
4291       include 'COMMON.INTERACT'
4292       include 'COMMON.DERIV'
4293       include 'COMMON.VAR'
4294       include 'COMMON.CHAIN'
4295       include 'COMMON.IOUNITS'
4296       include 'COMMON.NAMES'
4297       include 'COMMON.FFIELD'
4298       include 'COMMON.CONTROL'
4299       common /calcthet/ term1,term2,termm,diffak,ratak,
4300      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4301      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4302       double precision y(2),z(2)
4303       delta=0.02d0*pi
4304 c      time11=dexp(-2*time)
4305 c      time12=1.0d0
4306       etheta=0.0D0
4307 c     write (*,'(a,i2)') 'EBEND ICG=',icg
4308       do i=ithet_start,ithet_end
4309         if (itype(i-1).eq.ntyp1) cycle
4310 C Zero the energy function and its derivative at 0 or pi.
4311         call splinthet(theta(i),0.5d0*delta,ss,ssd)
4312         it=itype(i-1)
4313         ichir1=isign(1,itype(i-2))
4314         ichir2=isign(1,itype(i))
4315          if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
4316          if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
4317          if (itype(i-1).eq.10) then
4318           itype1=isign(10,itype(i-2))
4319           ichir11=isign(1,itype(i-2))
4320           ichir12=isign(1,itype(i-2))
4321           itype2=isign(10,itype(i))
4322           ichir21=isign(1,itype(i))
4323           ichir22=isign(1,itype(i))
4324          endif
4325
4326         if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
4327 #ifdef OSF
4328           phii=phi(i)
4329           if (phii.ne.phii) phii=150.0
4330 #else
4331           phii=phi(i)
4332 #endif
4333           y(1)=dcos(phii)
4334           y(2)=dsin(phii)
4335         else
4336           y(1)=0.0D0
4337           y(2)=0.0D0
4338         endif
4339         if (i.lt.nres .and. itype(i).ne.ntyp1) then
4340 #ifdef OSF
4341           phii1=phi(i+1)
4342           if (phii1.ne.phii1) phii1=150.0
4343           phii1=pinorm(phii1)
4344           z(1)=cos(phii1)
4345 #else
4346           phii1=phi(i+1)
4347           z(1)=dcos(phii1)
4348 #endif
4349           z(2)=dsin(phii1)
4350         else
4351           z(1)=0.0D0
4352           z(2)=0.0D0
4353         endif
4354 C Calculate the "mean" value of theta from the part of the distribution
4355 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4356 C In following comments this theta will be referred to as t_c.
4357         thet_pred_mean=0.0d0
4358         do k=1,2
4359             athetk=athet(k,it,ichir1,ichir2)
4360             bthetk=bthet(k,it,ichir1,ichir2)
4361           if (it.eq.10) then
4362              athetk=athet(k,itype1,ichir11,ichir12)
4363              bthetk=bthet(k,itype2,ichir21,ichir22)
4364           endif
4365          thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4366         enddo
4367         dthett=thet_pred_mean*ssd
4368         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4369 C Derivatives of the "mean" values in gamma1 and gamma2.
4370         dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
4371      &+athet(2,it,ichir1,ichir2)*y(1))*ss
4372          dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
4373      &          +bthet(2,it,ichir1,ichir2)*z(1))*ss
4374          if (it.eq.10) then
4375       dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
4376      &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
4377         dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
4378      &         +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
4379          endif
4380         if (theta(i).gt.pi-delta) then
4381           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4382      &         E_tc0)
4383           call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4384           call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4385           call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4386      &        E_theta)
4387           call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4388      &        E_tc)
4389         else if (theta(i).lt.delta) then
4390           call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4391           call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4392           call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4393      &        E_theta)
4394           call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4395           call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4396      &        E_tc)
4397         else
4398           call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4399      &        E_theta,E_tc)
4400         endif
4401         etheta=etheta+ethetai
4402         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4403      &      'ebend',i,ethetai
4404         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4405         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4406         gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
4407       enddo
4408 C Ufff.... We've done all this!!!
4409       return
4410       end
4411 C---------------------------------------------------------------------------
4412       subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4413      &     E_tc)
4414       implicit real*8 (a-h,o-z)
4415       include 'DIMENSIONS'
4416       include 'COMMON.LOCAL'
4417       include 'COMMON.IOUNITS'
4418       common /calcthet/ term1,term2,termm,diffak,ratak,
4419      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4420      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4421 C Calculate the contributions to both Gaussian lobes.
4422 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4423 C The "polynomial part" of the "standard deviation" of this part of
4424 C the distribution.
4425         sig=polthet(3,it)
4426         do j=2,0,-1
4427           sig=sig*thet_pred_mean+polthet(j,it)
4428         enddo
4429 C Derivative of the "interior part" of the "standard deviation of the"
4430 C gamma-dependent Gaussian lobe in t_c.
4431         sigtc=3*polthet(3,it)
4432         do j=2,1,-1
4433           sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4434         enddo
4435         sigtc=sig*sigtc
4436 C Set the parameters of both Gaussian lobes of the distribution.
4437 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4438         fac=sig*sig+sigc0(it)
4439         sigcsq=fac+fac
4440         sigc=1.0D0/sigcsq
4441 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4442         sigsqtc=-4.0D0*sigcsq*sigtc
4443 c       print *,i,sig,sigtc,sigsqtc
4444 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4445         sigtc=-sigtc/(fac*fac)
4446 C Following variable is sigma(t_c)**(-2)
4447         sigcsq=sigcsq*sigcsq
4448         sig0i=sig0(it)
4449         sig0inv=1.0D0/sig0i**2
4450         delthec=thetai-thet_pred_mean
4451         delthe0=thetai-theta0i
4452         term1=-0.5D0*sigcsq*delthec*delthec
4453         term2=-0.5D0*sig0inv*delthe0*delthe0
4454 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4455 C NaNs in taking the logarithm. We extract the largest exponent which is added
4456 C to the energy (this being the log of the distribution) at the end of energy
4457 C term evaluation for this virtual-bond angle.
4458         if (term1.gt.term2) then
4459           termm=term1
4460           term2=dexp(term2-termm)
4461           term1=1.0d0
4462         else
4463           termm=term2
4464           term1=dexp(term1-termm)
4465           term2=1.0d0
4466         endif
4467 C The ratio between the gamma-independent and gamma-dependent lobes of
4468 C the distribution is a Gaussian function of thet_pred_mean too.
4469         diffak=gthet(2,it)-thet_pred_mean
4470         ratak=diffak/gthet(3,it)**2
4471         ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4472 C Let's differentiate it in thet_pred_mean NOW.
4473         aktc=ak*ratak
4474 C Now put together the distribution terms to make complete distribution.
4475         termexp=term1+ak*term2
4476         termpre=sigc+ak*sig0i
4477 C Contribution of the bending energy from this theta is just the -log of
4478 C the sum of the contributions from the two lobes and the pre-exponential
4479 C factor. Simple enough, isn't it?
4480         ethetai=(-dlog(termexp)-termm+dlog(termpre))
4481 C NOW the derivatives!!!
4482 C 6/6/97 Take into account the deformation.
4483         E_theta=(delthec*sigcsq*term1
4484      &       +ak*delthe0*sig0inv*term2)/termexp
4485         E_tc=((sigtc+aktc*sig0i)/termpre
4486      &      -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4487      &       aktc*term2)/termexp)
4488       return
4489       end
4490 c-----------------------------------------------------------------------------
4491       subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4492       implicit real*8 (a-h,o-z)
4493       include 'DIMENSIONS'
4494       include 'COMMON.LOCAL'
4495       include 'COMMON.IOUNITS'
4496       common /calcthet/ term1,term2,termm,diffak,ratak,
4497      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4498      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4499       delthec=thetai-thet_pred_mean
4500       delthe0=thetai-theta0i
4501 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4502       t3 = thetai-thet_pred_mean
4503       t6 = t3**2
4504       t9 = term1
4505       t12 = t3*sigcsq
4506       t14 = t12+t6*sigsqtc
4507       t16 = 1.0d0
4508       t21 = thetai-theta0i
4509       t23 = t21**2
4510       t26 = term2
4511       t27 = t21*t26
4512       t32 = termexp
4513       t40 = t32**2
4514       E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4515      & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4516      & *(-t12*t9-ak*sig0inv*t27)
4517       return
4518       end
4519 #else
4520 C--------------------------------------------------------------------------
4521       subroutine ebend(etheta)
4522 C
4523 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4524 C angles gamma and its derivatives in consecutive thetas and gammas.
4525 C ab initio-derived potentials from
4526 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4527 C
4528       implicit real*8 (a-h,o-z)
4529       include 'DIMENSIONS'
4530       include 'COMMON.LOCAL'
4531       include 'COMMON.GEO'
4532       include 'COMMON.INTERACT'
4533       include 'COMMON.DERIV'
4534       include 'COMMON.VAR'
4535       include 'COMMON.CHAIN'
4536       include 'COMMON.IOUNITS'
4537       include 'COMMON.NAMES'
4538       include 'COMMON.FFIELD'
4539       include 'COMMON.CONTROL'
4540       double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4541      & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4542      & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4543      & sinph1ph2(maxdouble,maxdouble)
4544       logical lprn /.false./, lprn1 /.false./
4545       etheta=0.0D0
4546       do i=ithet_start,ithet_end
4547         if (itype(i-1).eq.ntyp1) cycle
4548         if (iabs(itype(i+1)).eq.20) iblock=2
4549         if (iabs(itype(i+1)).ne.20) iblock=1
4550         dethetai=0.0d0
4551         dephii=0.0d0
4552         dephii1=0.0d0
4553         theti2=0.5d0*theta(i)
4554         ityp2=ithetyp((itype(i-1)))
4555         do k=1,nntheterm
4556           coskt(k)=dcos(k*theti2)
4557           sinkt(k)=dsin(k*theti2)
4558         enddo
4559         if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
4560 #ifdef OSF
4561           phii=phi(i)
4562           if (phii.ne.phii) phii=150.0
4563 #else
4564           phii=phi(i)
4565 #endif
4566           ityp1=ithetyp((itype(i-2)))
4567 C propagation of chirality for glycine type
4568           do k=1,nsingle
4569             cosph1(k)=dcos(k*phii)
4570             sinph1(k)=dsin(k*phii)
4571           enddo
4572         else
4573           phii=0.0d0
4574           ityp1=nthetyp+1
4575           do k=1,nsingle
4576             cosph1(k)=0.0d0
4577             sinph1(k)=0.0d0
4578           enddo
4579         endif
4580         if (i.lt.nres .and. itype(i).ne.ntyp1) then
4581 #ifdef OSF
4582           phii1=phi(i+1)
4583           if (phii1.ne.phii1) phii1=150.0
4584           phii1=pinorm(phii1)
4585 #else
4586           phii1=phi(i+1)
4587 #endif
4588           ityp3=ithetyp((itype(i)))
4589           do k=1,nsingle
4590             cosph2(k)=dcos(k*phii1)
4591             sinph2(k)=dsin(k*phii1)
4592           enddo
4593         else
4594           phii1=0.0d0
4595           ityp3=nthetyp+1
4596           do k=1,nsingle
4597             cosph2(k)=0.0d0
4598             sinph2(k)=0.0d0
4599           enddo
4600         endif
4601         ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
4602         do k=1,ndouble
4603           do l=1,k-1
4604             ccl=cosph1(l)*cosph2(k-l)
4605             ssl=sinph1(l)*sinph2(k-l)
4606             scl=sinph1(l)*cosph2(k-l)
4607             csl=cosph1(l)*sinph2(k-l)
4608             cosph1ph2(l,k)=ccl-ssl
4609             cosph1ph2(k,l)=ccl+ssl
4610             sinph1ph2(l,k)=scl+csl
4611             sinph1ph2(k,l)=scl-csl
4612           enddo
4613         enddo
4614         if (lprn) then
4615         write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4616      &    " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4617         write (iout,*) "coskt and sinkt"
4618         do k=1,nntheterm
4619           write (iout,*) k,coskt(k),sinkt(k)
4620         enddo
4621         endif
4622         do k=1,ntheterm
4623           ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
4624           dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
4625      &      *coskt(k)
4626           if (lprn)
4627      &    write (iout,*) "k",k,"
4628      &     aathet",aathet(k,ityp1,ityp2,ityp3,iblock),
4629      &     " ethetai",ethetai
4630         enddo
4631         if (lprn) then
4632         write (iout,*) "cosph and sinph"
4633         do k=1,nsingle
4634           write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4635         enddo
4636         write (iout,*) "cosph1ph2 and sinph2ph2"
4637         do k=2,ndouble
4638           do l=1,k-1
4639             write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4640      &         sinph1ph2(l,k),sinph1ph2(k,l)
4641           enddo
4642         enddo
4643         write(iout,*) "ethetai",ethetai
4644         endif
4645         do m=1,ntheterm2
4646           do k=1,nsingle
4647             aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
4648      &         +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
4649      &         +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
4650      &         +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
4651             ethetai=ethetai+sinkt(m)*aux
4652             dethetai=dethetai+0.5d0*m*aux*coskt(m)
4653             dephii=dephii+k*sinkt(m)*(
4654      &          ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
4655      &          bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
4656             dephii1=dephii1+k*sinkt(m)*(
4657      &          eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
4658      &          ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
4659             if (lprn)
4660      &      write (iout,*) "m",m," k",k," bbthet",
4661      &         bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
4662      &         ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
4663      &         ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
4664      &         eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
4665           enddo
4666         enddo
4667         if (lprn)
4668      &  write(iout,*) "ethetai",ethetai
4669         do m=1,ntheterm3
4670           do k=2,ndouble
4671             do l=1,k-1
4672               aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
4673      &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
4674      &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
4675      &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
4676               ethetai=ethetai+sinkt(m)*aux
4677               dethetai=dethetai+0.5d0*m*coskt(m)*aux
4678               dephii=dephii+l*sinkt(m)*(
4679      &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
4680      &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
4681      &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
4682      &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
4683               dephii1=dephii1+(k-l)*sinkt(m)*(
4684      &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
4685      &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
4686      &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
4687      &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
4688               if (lprn) then
4689               write (iout,*) "m",m," k",k," l",l," ffthet",
4690      &            ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
4691      &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
4692      &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
4693      &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
4694      &            " ethetai",ethetai
4695               write (iout,*) cosph1ph2(l,k)*sinkt(m),
4696      &            cosph1ph2(k,l)*sinkt(m),
4697      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4698               endif
4699             enddo
4700           enddo
4701         enddo
4702 10      continue
4703 c        lprn1=.true.
4704         if (lprn1)
4705      &    write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4706      &   i,theta(i)*rad2deg,phii*rad2deg,
4707      &   phii1*rad2deg,ethetai
4708 c        lprn1=.false.
4709         etheta=etheta+ethetai
4710         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4711         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4712         gloc(nphi+i-2,icg)=wang*dethetai
4713       enddo
4714       return
4715       end
4716 #endif
4717 #ifdef CRYST_SC
4718 c-----------------------------------------------------------------------------
4719       subroutine esc(escloc)
4720 C Calculate the local energy of a side chain and its derivatives in the
4721 C corresponding virtual-bond valence angles THETA and the spherical angles
4722 C ALPHA and OMEGA.
4723       implicit real*8 (a-h,o-z)
4724       include 'DIMENSIONS'
4725       include 'COMMON.GEO'
4726       include 'COMMON.LOCAL'
4727       include 'COMMON.VAR'
4728       include 'COMMON.INTERACT'
4729       include 'COMMON.DERIV'
4730       include 'COMMON.CHAIN'
4731       include 'COMMON.IOUNITS'
4732       include 'COMMON.NAMES'
4733       include 'COMMON.FFIELD'
4734       include 'COMMON.CONTROL'
4735       double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4736      &     ddersc0(3),ddummy(3),xtemp(3),temp(3)
4737       common /sccalc/ time11,time12,time112,theti,it,nlobit
4738       delta=0.02d0*pi
4739       escloc=0.0D0
4740 c     write (iout,'(a)') 'ESC'
4741       do i=loc_start,loc_end
4742         it=itype(i)
4743         if (it.eq.ntyp1) cycle
4744         if (it.eq.10) goto 1
4745         nlobit=nlob(iabs(it))
4746 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
4747 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4748         theti=theta(i+1)-pipol
4749         x(1)=dtan(theti)
4750         x(2)=alph(i)
4751         x(3)=omeg(i)
4752
4753         if (x(2).gt.pi-delta) then
4754           xtemp(1)=x(1)
4755           xtemp(2)=pi-delta
4756           xtemp(3)=x(3)
4757           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4758           xtemp(2)=pi
4759           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4760           call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4761      &        escloci,dersc(2))
4762           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4763      &        ddersc0(1),dersc(1))
4764           call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4765      &        ddersc0(3),dersc(3))
4766           xtemp(2)=pi-delta
4767           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4768           xtemp(2)=pi
4769           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4770           call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4771      &            dersc0(2),esclocbi,dersc02)
4772           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4773      &            dersc12,dersc01)
4774           call splinthet(x(2),0.5d0*delta,ss,ssd)
4775           dersc0(1)=dersc01
4776           dersc0(2)=dersc02
4777           dersc0(3)=0.0d0
4778           do k=1,3
4779             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4780           enddo
4781           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4782 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
4783 c    &             esclocbi,ss,ssd
4784           escloci=ss*escloci+(1.0d0-ss)*esclocbi
4785 c         escloci=esclocbi
4786 c         write (iout,*) escloci
4787         else if (x(2).lt.delta) then
4788           xtemp(1)=x(1)
4789           xtemp(2)=delta
4790           xtemp(3)=x(3)
4791           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4792           xtemp(2)=0.0d0
4793           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4794           call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
4795      &        escloci,dersc(2))
4796           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
4797      &        ddersc0(1),dersc(1))
4798           call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
4799      &        ddersc0(3),dersc(3))
4800           xtemp(2)=delta
4801           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4802           xtemp(2)=0.0d0
4803           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4804           call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
4805      &            dersc0(2),esclocbi,dersc02)
4806           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
4807      &            dersc12,dersc01)
4808           dersc0(1)=dersc01
4809           dersc0(2)=dersc02
4810           dersc0(3)=0.0d0
4811           call splinthet(x(2),0.5d0*delta,ss,ssd)
4812           do k=1,3
4813             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4814           enddo
4815           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4816 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
4817 c    &             esclocbi,ss,ssd
4818           escloci=ss*escloci+(1.0d0-ss)*esclocbi
4819 c         write (iout,*) escloci
4820         else
4821           call enesc(x,escloci,dersc,ddummy,.false.)
4822         endif
4823
4824         escloc=escloc+escloci
4825         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4826      &     'escloc',i,escloci
4827 c       write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
4828
4829         gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
4830      &   wscloc*dersc(1)
4831         gloc(ialph(i,1),icg)=wscloc*dersc(2)
4832         gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
4833     1   continue
4834       enddo
4835       return
4836       end
4837 C---------------------------------------------------------------------------
4838       subroutine enesc(x,escloci,dersc,ddersc,mixed)
4839       implicit real*8 (a-h,o-z)
4840       include 'DIMENSIONS'
4841       include 'COMMON.GEO'
4842       include 'COMMON.LOCAL'
4843       include 'COMMON.IOUNITS'
4844       common /sccalc/ time11,time12,time112,theti,it,nlobit
4845       double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
4846       double precision contr(maxlob,-1:1)
4847       logical mixed
4848 c       write (iout,*) 'it=',it,' nlobit=',nlobit
4849         escloc_i=0.0D0
4850         do j=1,3
4851           dersc(j)=0.0D0
4852           if (mixed) ddersc(j)=0.0d0
4853         enddo
4854         x3=x(3)
4855
4856 C Because of periodicity of the dependence of the SC energy in omega we have
4857 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
4858 C To avoid underflows, first compute & store the exponents.
4859
4860         do iii=-1,1
4861
4862           x(3)=x3+iii*dwapi
4863
4864           do j=1,nlobit
4865             do k=1,3
4866               z(k)=x(k)-censc(k,j,it)
4867             enddo
4868             do k=1,3
4869               Axk=0.0D0
4870               do l=1,3
4871                 Axk=Axk+gaussc(l,k,j,it)*z(l)
4872               enddo
4873               Ax(k,j,iii)=Axk
4874             enddo
4875             expfac=0.0D0
4876             do k=1,3
4877               expfac=expfac+Ax(k,j,iii)*z(k)
4878             enddo
4879             contr(j,iii)=expfac
4880           enddo ! j
4881
4882         enddo ! iii
4883
4884         x(3)=x3
4885 C As in the case of ebend, we want to avoid underflows in exponentiation and
4886 C subsequent NaNs and INFs in energy calculation.
4887 C Find the largest exponent
4888         emin=contr(1,-1)
4889         do iii=-1,1
4890           do j=1,nlobit
4891             if (emin.gt.contr(j,iii)) emin=contr(j,iii)
4892           enddo
4893         enddo
4894         emin=0.5D0*emin
4895 cd      print *,'it=',it,' emin=',emin
4896
4897 C Compute the contribution to SC energy and derivatives
4898         do iii=-1,1
4899
4900           do j=1,nlobit
4901 #ifdef OSF
4902             adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin
4903             if(adexp.ne.adexp) adexp=1.0
4904             expfac=dexp(adexp)
4905 #else
4906             expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
4907 #endif
4908 cd          print *,'j=',j,' expfac=',expfac
4909             escloc_i=escloc_i+expfac
4910             do k=1,3
4911               dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
4912             enddo
4913             if (mixed) then
4914               do k=1,3,2
4915                 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
4916      &            +gaussc(k,2,j,it))*expfac
4917               enddo
4918             endif
4919           enddo
4920
4921         enddo ! iii
4922
4923         dersc(1)=dersc(1)/cos(theti)**2
4924         ddersc(1)=ddersc(1)/cos(theti)**2
4925         ddersc(3)=ddersc(3)
4926
4927         escloci=-(dlog(escloc_i)-emin)
4928         do j=1,3
4929           dersc(j)=dersc(j)/escloc_i
4930         enddo
4931         if (mixed) then
4932           do j=1,3,2
4933             ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
4934           enddo
4935         endif
4936       return
4937       end
4938 C------------------------------------------------------------------------------
4939       subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
4940       implicit real*8 (a-h,o-z)
4941       include 'DIMENSIONS'
4942       include 'COMMON.GEO'
4943       include 'COMMON.LOCAL'
4944       include 'COMMON.IOUNITS'
4945       common /sccalc/ time11,time12,time112,theti,it,nlobit
4946       double precision x(3),z(3),Ax(3,maxlob),dersc(3)
4947       double precision contr(maxlob)
4948       logical mixed
4949
4950       escloc_i=0.0D0
4951
4952       do j=1,3
4953         dersc(j)=0.0D0
4954       enddo
4955
4956       do j=1,nlobit
4957         do k=1,2
4958           z(k)=x(k)-censc(k,j,it)
4959         enddo
4960         z(3)=dwapi
4961         do k=1,3
4962           Axk=0.0D0
4963           do l=1,3
4964             Axk=Axk+gaussc(l,k,j,it)*z(l)
4965           enddo
4966           Ax(k,j)=Axk
4967         enddo
4968         expfac=0.0D0
4969         do k=1,3
4970           expfac=expfac+Ax(k,j)*z(k)
4971         enddo
4972         contr(j)=expfac
4973       enddo ! j
4974
4975 C As in the case of ebend, we want to avoid underflows in exponentiation and
4976 C subsequent NaNs and INFs in energy calculation.
4977 C Find the largest exponent
4978       emin=contr(1)
4979       do j=1,nlobit
4980         if (emin.gt.contr(j)) emin=contr(j)
4981       enddo
4982       emin=0.5D0*emin
4983
4984 C Compute the contribution to SC energy and derivatives
4985
4986       dersc12=0.0d0
4987       do j=1,nlobit
4988         expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
4989         escloc_i=escloc_i+expfac
4990         do k=1,2
4991           dersc(k)=dersc(k)+Ax(k,j)*expfac
4992         enddo
4993         if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
4994      &            +gaussc(1,2,j,it))*expfac
4995         dersc(3)=0.0d0
4996       enddo
4997
4998       dersc(1)=dersc(1)/cos(theti)**2
4999       dersc12=dersc12/cos(theti)**2
5000       escloci=-(dlog(escloc_i)-emin)
5001       do j=1,2
5002         dersc(j)=dersc(j)/escloc_i
5003       enddo
5004       if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5005       return
5006       end
5007 #else
5008 c----------------------------------------------------------------------------------
5009       subroutine esc(escloc)
5010 C Calculate the local energy of a side chain and its derivatives in the
5011 C corresponding virtual-bond valence angles THETA and the spherical angles
5012 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5013 C added by Urszula Kozlowska. 07/11/2007
5014 C
5015       implicit real*8 (a-h,o-z)
5016       include 'DIMENSIONS'
5017       include 'COMMON.GEO'
5018       include 'COMMON.LOCAL'
5019       include 'COMMON.VAR'
5020       include 'COMMON.SCROT'
5021       include 'COMMON.INTERACT'
5022       include 'COMMON.DERIV'
5023       include 'COMMON.CHAIN'
5024       include 'COMMON.IOUNITS'
5025       include 'COMMON.NAMES'
5026       include 'COMMON.FFIELD'
5027       include 'COMMON.CONTROL'
5028       include 'COMMON.VECTORS'
5029       double precision x_prime(3),y_prime(3),z_prime(3)
5030      &    , sumene,dsc_i,dp2_i,x(65),
5031      &     xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5032      &    de_dxx,de_dyy,de_dzz,de_dt
5033       double precision s1_t,s1_6_t,s2_t,s2_6_t
5034       double precision
5035      & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5036      & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5037      & dt_dCi(3),dt_dCi1(3)
5038       common /sccalc/ time11,time12,time112,theti,it,nlobit
5039       delta=0.02d0*pi
5040       escloc=0.0D0
5041       do i=loc_start,loc_end
5042         if (itype(i).eq.ntyp1) cycle
5043         costtab(i+1) =dcos(theta(i+1))
5044         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5045         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5046         sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5047         cosfac2=0.5d0/(1.0d0+costtab(i+1))
5048         cosfac=dsqrt(cosfac2)
5049         sinfac2=0.5d0/(1.0d0-costtab(i+1))
5050         sinfac=dsqrt(sinfac2)
5051         it=itype(i)
5052         if (it.eq.10) goto 1
5053 c
5054 C  Compute the axes of tghe local cartesian coordinates system; store in
5055 c   x_prime, y_prime and z_prime
5056 c
5057         do j=1,3
5058           x_prime(j) = 0.00
5059           y_prime(j) = 0.00
5060           z_prime(j) = 0.00
5061         enddo
5062 C        write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5063 C     &   dc_norm(3,i+nres)
5064         do j = 1,3
5065           x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5066           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5067         enddo
5068         do j = 1,3
5069           z_prime(j) = -uz(j,i-1)*dsign(1.0,dfloat(itype(i)))
5070         enddo
5071 c       write (2,*) "i",i
5072 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
5073 c       write (2,*) "y_prime",(y_prime(j),j=1,3)
5074 c       write (2,*) "z_prime",(z_prime(j),j=1,3)
5075 c       write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5076 c      & " xy",scalar(x_prime(1),y_prime(1)),
5077 c      & " xz",scalar(x_prime(1),z_prime(1)),
5078 c      & " yy",scalar(y_prime(1),y_prime(1)),
5079 c      & " yz",scalar(y_prime(1),z_prime(1)),
5080 c      & " zz",scalar(z_prime(1),z_prime(1))
5081 c
5082 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5083 C to local coordinate system. Store in xx, yy, zz.
5084 c
5085         xx=0.0d0
5086         yy=0.0d0
5087         zz=0.0d0
5088         do j = 1,3
5089           xx = xx + x_prime(j)*dc_norm(j,i+nres)
5090           yy = yy + y_prime(j)*dc_norm(j,i+nres)
5091           zz = zz + z_prime(j)*dc_norm(j,i+nres)
5092         enddo
5093
5094         xxtab(i)=xx
5095         yytab(i)=yy
5096         zztab(i)=zz
5097 C
5098 C Compute the energy of the ith side cbain
5099 C
5100 c        write (2,*) "xx",xx," yy",yy," zz",zz
5101         it=iabs(itype(i))
5102         do j = 1,65
5103           x(j) = sc_parmin(j,it)
5104         enddo
5105 #ifdef CHECK_COORD
5106 Cc diagnostics - remove later
5107         xx1 = dcos(alph(2))
5108         yy1 = dsin(alph(2))*dcos(omeg(2))
5109         zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
5110         write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5111      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5112      &    xx1,yy1,zz1
5113 C,"  --- ", xx_w,yy_w,zz_w
5114 c end diagnostics
5115 #endif
5116         sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5117      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5118      &   + x(10)*yy*zz
5119         sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5120      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5121      & + x(20)*yy*zz
5122         sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5123      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5124      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5125      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5126      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5127      &  +x(40)*xx*yy*zz
5128         sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5129      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5130      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5131      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5132      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5133      &  +x(60)*xx*yy*zz
5134         dsc_i   = 0.743d0+x(61)
5135         dp2_i   = 1.9d0+x(62)
5136         dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5137      &          *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5138         dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5139      &          *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5140         s1=(1+x(63))/(0.1d0 + dscp1)
5141         s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5142         s2=(1+x(65))/(0.1d0 + dscp2)
5143         s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5144         sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5145      & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5146 c        write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5147 c     &   sumene4,
5148 c     &   dscp1,dscp2,sumene
5149 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5150         escloc = escloc + sumene
5151 c        write (2,*) "i",i," escloc",sumene,escloc
5152 c#define DEBUG
5153 #ifdef DEBUG
5154 C
5155 C This section to check the numerical derivatives of the energy of ith side
5156 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5157 C #define DEBUG in the code to turn it on.
5158 C
5159         write (2,*) "sumene               =",sumene
5160         aincr=1.0d-7
5161         xxsave=xx
5162         xx=xx+aincr
5163         write (2,*) xx,yy,zz
5164         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5165         de_dxx_num=(sumenep-sumene)/aincr
5166         xx=xxsave
5167         write (2,*) "xx+ sumene from enesc=",sumenep
5168         yysave=yy
5169         yy=yy+aincr
5170         write (2,*) xx,yy,zz
5171         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5172         de_dyy_num=(sumenep-sumene)/aincr
5173         yy=yysave
5174         write (2,*) "yy+ sumene from enesc=",sumenep
5175         zzsave=zz
5176         zz=zz+aincr
5177         write (2,*) xx,yy,zz
5178         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5179         de_dzz_num=(sumenep-sumene)/aincr
5180         zz=zzsave
5181         write (2,*) "zz+ sumene from enesc=",sumenep
5182         costsave=cost2tab(i+1)
5183         sintsave=sint2tab(i+1)
5184         cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5185         sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5186         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5187         de_dt_num=(sumenep-sumene)/aincr
5188         write (2,*) " t+ sumene from enesc=",sumenep
5189         cost2tab(i+1)=costsave
5190         sint2tab(i+1)=sintsave
5191 C End of diagnostics section.
5192 #endif
5193 C
5194 C Compute the gradient of esc
5195 C
5196 c        zz=zz*dsign(1.0,dfloat(itype(i)))
5197         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5198         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5199         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5200         pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5201         pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5202         pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5203         pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5204         pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5205         pom1=(sumene3*sint2tab(i+1)+sumene1)
5206      &     *(pom_s1/dscp1+pom_s16*dscp1**4)
5207         pom2=(sumene4*cost2tab(i+1)+sumene2)
5208      &     *(pom_s2/dscp2+pom_s26*dscp2**4)
5209         sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5210         sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5211      &  +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5212      &  +x(40)*yy*zz
5213         sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5214         sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5215      &  +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5216      &  +x(60)*yy*zz
5217         de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5218      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5219      &        +(pom1+pom2)*pom_dx
5220 #ifdef DEBUG
5221         write(2,*), "de_dxx = ", de_dxx,de_dxx_num,itype(i)
5222 #endif
5223 C
5224         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5225         sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5226      &  +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5227      &  +x(40)*xx*zz
5228         sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5229         sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5230      &  +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5231      &  +x(59)*zz**2 +x(60)*xx*zz
5232         de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5233      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5234      &        +(pom1-pom2)*pom_dy
5235 #ifdef DEBUG
5236         write(2,*), "de_dyy = ", de_dyy,de_dyy_num,itype(i)
5237 #endif
5238 C
5239         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5240      &  +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5241      &  +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5242      &  +(x(4) + 2*x(7)*zz+  x(8)*xx + x(10)*yy)*(s1+s1_6)
5243      &  +(x(44)+2*x(47)*zz +x(48)*xx   +x(50)*yy  +3*x(53)*zz**2
5244      &  +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5245      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5246      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
5247 #ifdef DEBUG
5248         write(2,*), "de_dzz = ", de_dzz,de_dzz_num,itype(i)
5249 #endif
5250 C
5251         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5252      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5253      &  +pom1*pom_dt1+pom2*pom_dt2
5254 #ifdef DEBUG
5255         write(2,*), "de_dt = ", de_dt,de_dt_num,itype(i)
5256 #endif
5257 c#undef DEBUG
5258 c
5259 C
5260        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5261        cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5262        cosfac2xx=cosfac2*xx
5263        sinfac2yy=sinfac2*yy
5264        do k = 1,3
5265          dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5266      &      vbld_inv(i+1)
5267          dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5268      &      vbld_inv(i)
5269          pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5270          pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5271 c         write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5272 c     &    " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5273 c         write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5274 c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5275          dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5276          dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5277          dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5278          dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5279          dZZ_Ci1(k)=0.0d0
5280          dZZ_Ci(k)=0.0d0
5281          do j=1,3
5282            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
5283      &     *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
5284            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
5285      &     *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
5286          enddo
5287
5288          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5289          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5290          dZZ_XYZ(k)=vbld_inv(i+nres)*
5291      &   (z_prime(k)-zz*dC_norm(k,i+nres))
5292 c
5293          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5294          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5295        enddo
5296
5297        do k=1,3
5298          dXX_Ctab(k,i)=dXX_Ci(k)
5299          dXX_C1tab(k,i)=dXX_Ci1(k)
5300          dYY_Ctab(k,i)=dYY_Ci(k)
5301          dYY_C1tab(k,i)=dYY_Ci1(k)
5302          dZZ_Ctab(k,i)=dZZ_Ci(k)
5303          dZZ_C1tab(k,i)=dZZ_Ci1(k)
5304          dXX_XYZtab(k,i)=dXX_XYZ(k)
5305          dYY_XYZtab(k,i)=dYY_XYZ(k)
5306          dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5307        enddo
5308
5309        do k = 1,3
5310 c         write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5311 c     &    dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5312 c         write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5313 c     &    dyy_ci(k)," dzz_ci",dzz_ci(k)
5314 c         write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5315 c     &    dt_dci(k)
5316 c         write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5317 c     &    dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5318          gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5319      &    +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5320          gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5321      &    +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5322          gsclocx(k,i)=                 de_dxx*dxx_XYZ(k)
5323      &    +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5324        enddo
5325 c       write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5326 c     &  (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5327
5328 C to check gradient call subroutine check_grad
5329
5330     1 continue
5331       enddo
5332       return
5333       end
5334 c------------------------------------------------------------------------------
5335       double precision function enesc(x,xx,yy,zz,cost2,sint2)
5336       implicit none
5337       double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5338      & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5339       sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5340      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5341      &   + x(10)*yy*zz
5342       sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5343      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5344      & + x(20)*yy*zz
5345       sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5346      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5347      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5348      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5349      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5350      &  +x(40)*xx*yy*zz
5351       sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5352      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5353      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5354      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5355      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5356      &  +x(60)*xx*yy*zz
5357       dsc_i   = 0.743d0+x(61)
5358       dp2_i   = 1.9d0+x(62)
5359       dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5360      &          *(xx*cost2+yy*sint2))
5361       dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5362      &          *(xx*cost2-yy*sint2))
5363       s1=(1+x(63))/(0.1d0 + dscp1)
5364       s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5365       s2=(1+x(65))/(0.1d0 + dscp2)
5366       s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5367       sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5368      & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5369       enesc=sumene
5370       return
5371       end
5372 #endif
5373 c------------------------------------------------------------------------------
5374       subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5375 C
5376 C This procedure calculates two-body contact function g(rij) and its derivative:
5377 C
5378 C           eps0ij                                     !       x < -1
5379 C g(rij) =  esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5)  ! -1 =< x =< 1
5380 C            0                                         !       x > 1
5381 C
5382 C where x=(rij-r0ij)/delta
5383 C
5384 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5385 C
5386       implicit none
5387       double precision rij,r0ij,eps0ij,fcont,fprimcont
5388       double precision x,x2,x4,delta
5389 c     delta=0.02D0*r0ij
5390 c      delta=0.2D0*r0ij
5391       x=(rij-r0ij)/delta
5392       if (x.lt.-1.0D0) then
5393         fcont=eps0ij
5394         fprimcont=0.0D0
5395       else if (x.le.1.0D0) then
5396         x2=x*x
5397         x4=x2*x2
5398         fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5399         fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5400       else
5401         fcont=0.0D0
5402         fprimcont=0.0D0
5403       endif
5404       return
5405       end
5406 c------------------------------------------------------------------------------
5407       subroutine splinthet(theti,delta,ss,ssder)
5408       implicit real*8 (a-h,o-z)
5409       include 'DIMENSIONS'
5410       include 'COMMON.VAR'
5411       include 'COMMON.GEO'
5412       thetup=pi-delta
5413       thetlow=delta
5414       if (theti.gt.pipol) then
5415         call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5416       else
5417         call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5418         ssder=-ssder
5419       endif
5420       return
5421       end
5422 c------------------------------------------------------------------------------
5423       subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5424       implicit none
5425       double precision x,x0,delta,f0,f1,fprim0,f,fprim
5426       double precision ksi,ksi2,ksi3,a1,a2,a3
5427       a1=fprim0*delta/(f1-f0)
5428       a2=3.0d0-2.0d0*a1
5429       a3=a1-2.0d0
5430       ksi=(x-x0)/delta
5431       ksi2=ksi*ksi
5432       ksi3=ksi2*ksi
5433       f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5434       fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5435       return
5436       end
5437 c------------------------------------------------------------------------------
5438       subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5439       implicit none
5440       double precision x,x0,delta,f0x,f1x,fprim0x,fx
5441       double precision ksi,ksi2,ksi3,a1,a2,a3
5442       ksi=(x-x0)/delta
5443       ksi2=ksi*ksi
5444       ksi3=ksi2*ksi
5445       a1=fprim0x*delta
5446       a2=3*(f1x-f0x)-2*fprim0x*delta
5447       a3=fprim0x*delta-2*(f1x-f0x)
5448       fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5449       return
5450       end
5451 C-----------------------------------------------------------------------------
5452 #ifdef CRYST_TOR
5453 C-----------------------------------------------------------------------------
5454       subroutine etor(etors,edihcnstr)
5455       implicit real*8 (a-h,o-z)
5456       include 'DIMENSIONS'
5457       include 'COMMON.VAR'
5458       include 'COMMON.GEO'
5459       include 'COMMON.LOCAL'
5460       include 'COMMON.TORSION'
5461       include 'COMMON.INTERACT'
5462       include 'COMMON.DERIV'
5463       include 'COMMON.CHAIN'
5464       include 'COMMON.NAMES'
5465       include 'COMMON.IOUNITS'
5466       include 'COMMON.FFIELD'
5467       include 'COMMON.TORCNSTR'
5468       include 'COMMON.CONTROL'
5469       logical lprn
5470 C Set lprn=.true. for debugging
5471       lprn=.false.
5472 c      lprn=.true.
5473       etors=0.0D0
5474       do i=iphi_start,iphi_end
5475       etors_ii=0.0D0
5476         if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
5477      &      .or. itype(i).eq.ntyp1) cycle
5478         itori=itortyp(itype(i-2))
5479         itori1=itortyp(itype(i-1))
5480         phii=phi(i)
5481         gloci=0.0D0
5482 C Proline-Proline pair is a special case...
5483         if (itori.eq.3 .and. itori1.eq.3) then
5484           if (phii.gt.-dwapi3) then
5485             cosphi=dcos(3*phii)
5486             fac=1.0D0/(1.0D0-cosphi)
5487             etorsi=v1(1,3,3)*fac
5488             etorsi=etorsi+etorsi
5489             etors=etors+etorsi-v1(1,3,3)
5490             if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5491             gloci=gloci-3*fac*etorsi*dsin(3*phii)
5492           endif
5493           do j=1,3
5494             v1ij=v1(j+1,itori,itori1)
5495             v2ij=v2(j+1,itori,itori1)
5496             cosphi=dcos(j*phii)
5497             sinphi=dsin(j*phii)
5498             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5499             if (energy_dec) etors_ii=etors_ii+
5500      &                              v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5501             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5502           enddo
5503         else
5504           do j=1,nterm_old
5505             v1ij=v1(j,itori,itori1)
5506             v2ij=v2(j,itori,itori1)
5507             cosphi=dcos(j*phii)
5508             sinphi=dsin(j*phii)
5509             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5510             if (energy_dec) etors_ii=etors_ii+
5511      &                  v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5512             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5513           enddo
5514         endif
5515         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5516              'etor',i,etors_ii
5517         if (lprn)
5518      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5519      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5520      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5521         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5522 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5523       enddo
5524 ! 6/20/98 - dihedral angle constraints
5525       edihcnstr=0.0d0
5526       do i=1,ndih_constr
5527         itori=idih_constr(i)
5528         phii=phi(itori)
5529         difi=phii-phi0(i)
5530         if (difi.gt.drange(i)) then
5531           difi=difi-drange(i)
5532           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5533           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5534         else if (difi.lt.-drange(i)) then
5535           difi=difi+drange(i)
5536           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5537           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5538         endif
5539 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5540 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5541       enddo
5542 !      write (iout,*) 'edihcnstr',edihcnstr
5543       return
5544       end
5545 c------------------------------------------------------------------------------
5546       subroutine etor_d(etors_d)
5547       etors_d=0.0d0
5548       return
5549       end
5550 c----------------------------------------------------------------------------
5551 #else
5552       subroutine etor(etors,edihcnstr)
5553       implicit real*8 (a-h,o-z)
5554       include 'DIMENSIONS'
5555       include 'COMMON.VAR'
5556       include 'COMMON.GEO'
5557       include 'COMMON.LOCAL'
5558       include 'COMMON.TORSION'
5559       include 'COMMON.INTERACT'
5560       include 'COMMON.DERIV'
5561       include 'COMMON.CHAIN'
5562       include 'COMMON.NAMES'
5563       include 'COMMON.IOUNITS'
5564       include 'COMMON.FFIELD'
5565       include 'COMMON.TORCNSTR'
5566       include 'COMMON.CONTROL'
5567       logical lprn
5568 C Set lprn=.true. for debugging
5569       lprn=.false.
5570 c     lprn=.true.
5571       etors=0.0D0
5572       do i=iphi_start,iphi_end
5573         if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
5574      &       .or. itype(i).eq.ntyp1) cycle
5575         etors_ii=0.0D0
5576          if (iabs(itype(i)).eq.20) then
5577          iblock=2
5578          else
5579          iblock=1
5580          endif
5581         itori=itortyp(itype(i-2))
5582         itori1=itortyp(itype(i-1))
5583         phii=phi(i)
5584         gloci=0.0D0
5585 C Regular cosine and sine terms
5586         do j=1,nterm(itori,itori1,iblock)
5587           v1ij=v1(j,itori,itori1,iblock)
5588           v2ij=v2(j,itori,itori1,iblock)
5589           cosphi=dcos(j*phii)
5590           sinphi=dsin(j*phii)
5591           etors=etors+v1ij*cosphi+v2ij*sinphi
5592           if (energy_dec) etors_ii=etors_ii+
5593      &                v1ij*cosphi+v2ij*sinphi
5594           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5595         enddo
5596 C Lorentz terms
5597 C                         v1
5598 C  E = SUM ----------------------------------- - v1
5599 C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5600 C
5601         cosphi=dcos(0.5d0*phii)
5602         sinphi=dsin(0.5d0*phii)
5603         do j=1,nlor(itori,itori1,iblock)
5604           vl1ij=vlor1(j,itori,itori1)
5605           vl2ij=vlor2(j,itori,itori1)
5606           vl3ij=vlor3(j,itori,itori1)
5607           pom=vl2ij*cosphi+vl3ij*sinphi
5608           pom1=1.0d0/(pom*pom+1.0d0)
5609           etors=etors+vl1ij*pom1
5610           if (energy_dec) etors_ii=etors_ii+
5611      &                vl1ij*pom1
5612           pom=-pom*pom1*pom1
5613           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5614         enddo
5615 C Subtract the constant term
5616         etors=etors-v0(itori,itori1,iblock)
5617           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5618      &         'etor',i,etors_ii-v0(itori,itori1,iblock)
5619         if (lprn)
5620      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5621      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5622      &  (v1(j,itori,itori1,iblock),j=1,6),
5623      &  (v2(j,itori,itori1,iblock),j=1,6)
5624         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5625 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5626       enddo
5627 ! 6/20/98 - dihedral angle constraints
5628       edihcnstr=0.0d0
5629 c      do i=1,ndih_constr
5630       do i=idihconstr_start,idihconstr_end
5631         itori=idih_constr(i)
5632         phii=phi(itori)
5633         difi=pinorm(phii-phi0(i))
5634         if (difi.gt.drange(i)) then
5635           difi=difi-drange(i)
5636           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5637           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5638         else if (difi.lt.-drange(i)) then
5639           difi=difi+drange(i)
5640           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5641           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5642         else
5643           difi=0.0
5644         endif
5645 cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5646 cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
5647 cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5648       enddo
5649 cd       write (iout,*) 'edihcnstr',edihcnstr
5650       return
5651       end
5652 c----------------------------------------------------------------------------
5653       subroutine etor_d(etors_d)
5654 C 6/23/01 Compute double torsional energy
5655       implicit real*8 (a-h,o-z)
5656       include 'DIMENSIONS'
5657       include 'COMMON.VAR'
5658       include 'COMMON.GEO'
5659       include 'COMMON.LOCAL'
5660       include 'COMMON.TORSION'
5661       include 'COMMON.INTERACT'
5662       include 'COMMON.DERIV'
5663       include 'COMMON.CHAIN'
5664       include 'COMMON.NAMES'
5665       include 'COMMON.IOUNITS'
5666       include 'COMMON.FFIELD'
5667       include 'COMMON.TORCNSTR'
5668       logical lprn
5669 C Set lprn=.true. for debugging
5670       lprn=.false.
5671 c     lprn=.true.
5672       etors_d=0.0D0
5673 c      write(iout,*) "a tu??"
5674       do i=iphid_start,iphid_end
5675         if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
5676      &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
5677         itori=itortyp(itype(i-2))
5678         itori1=itortyp(itype(i-1))
5679         itori2=itortyp(itype(i))
5680         phii=phi(i)
5681         phii1=phi(i+1)
5682         gloci1=0.0D0
5683         gloci2=0.0D0
5684         iblock=1
5685         if (iabs(itype(i+1)).eq.20) iblock=2
5686
5687 C Regular cosine and sine terms
5688         do j=1,ntermd_1(itori,itori1,itori2,iblock)
5689           v1cij=v1c(1,j,itori,itori1,itori2,iblock)
5690           v1sij=v1s(1,j,itori,itori1,itori2,iblock)
5691           v2cij=v1c(2,j,itori,itori1,itori2,iblock)
5692           v2sij=v1s(2,j,itori,itori1,itori2,iblock)
5693           cosphi1=dcos(j*phii)
5694           sinphi1=dsin(j*phii)
5695           cosphi2=dcos(j*phii1)
5696           sinphi2=dsin(j*phii1)
5697           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5698      &     v2cij*cosphi2+v2sij*sinphi2
5699           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5700           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5701         enddo
5702         do k=2,ntermd_2(itori,itori1,itori2,iblock)
5703           do l=1,k-1
5704             v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
5705             v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
5706             v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
5707             v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
5708             cosphi1p2=dcos(l*phii+(k-l)*phii1)
5709             cosphi1m2=dcos(l*phii-(k-l)*phii1)
5710             sinphi1p2=dsin(l*phii+(k-l)*phii1)
5711             sinphi1m2=dsin(l*phii-(k-l)*phii1)
5712             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5713      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
5714             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5715      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5716             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5717      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5718           enddo
5719         enddo
5720         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5721         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5722       enddo
5723       return
5724       end
5725 #endif
5726 c------------------------------------------------------------------------------
5727       subroutine eback_sc_corr(esccor)
5728 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5729 c        conformational states; temporarily implemented as differences
5730 c        between UNRES torsional potentials (dependent on three types of
5731 c        residues) and the torsional potentials dependent on all 20 types
5732 c        of residues computed from AM1  energy surfaces of terminally-blocked
5733 c        amino-acid residues.
5734       implicit real*8 (a-h,o-z)
5735       include 'DIMENSIONS'
5736       include 'COMMON.VAR'
5737       include 'COMMON.GEO'
5738       include 'COMMON.LOCAL'
5739       include 'COMMON.TORSION'
5740       include 'COMMON.SCCOR'
5741       include 'COMMON.INTERACT'
5742       include 'COMMON.DERIV'
5743       include 'COMMON.CHAIN'
5744       include 'COMMON.NAMES'
5745       include 'COMMON.IOUNITS'
5746       include 'COMMON.FFIELD'
5747       include 'COMMON.CONTROL'
5748       logical lprn
5749 C Set lprn=.true. for debugging
5750       lprn=.false.
5751 c      lprn=.true.
5752 c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end
5753       esccor=0.0D0
5754       do i=itau_start,itau_end
5755         if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
5756         esccor_ii=0.0D0
5757         isccori=isccortyp(itype(i-2))
5758         isccori1=isccortyp(itype(i-1))
5759 c      write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
5760         phii=phi(i)
5761         do intertyp=1,3 !intertyp
5762 cc Added 09 May 2012 (Adasko)
5763 cc  Intertyp means interaction type of backbone mainchain correlation:
5764 c   1 = SC...Ca...Ca...Ca
5765 c   2 = Ca...Ca...Ca...SC
5766 c   3 = SC...Ca...Ca...SCi
5767         gloci=0.0D0
5768         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5769      &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
5770      &      (itype(i-1).eq.ntyp1)))
5771      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5772      &     .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
5773      &     .or.(itype(i).eq.ntyp1)))
5774      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5775      &      (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
5776      &      (itype(i-3).eq.ntyp1)))) cycle
5777         if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
5778         if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
5779      & cycle
5780        do j=1,nterm_sccor(isccori,isccori1)
5781           v1ij=v1sccor(j,intertyp,isccori,isccori1)
5782           v2ij=v2sccor(j,intertyp,isccori,isccori1)
5783           cosphi=dcos(j*tauangle(intertyp,i))
5784           sinphi=dsin(j*tauangle(intertyp,i))
5785           esccor=esccor+v1ij*cosphi+v2ij*sinphi
5786           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5787         enddo
5788 c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
5789         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
5790         if (lprn)
5791      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5792      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
5793      &  (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
5794      & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
5795         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
5796        enddo !intertyp
5797       enddo
5798
5799       return
5800       end
5801 c----------------------------------------------------------------------------
5802       subroutine multibody(ecorr)
5803 C This subroutine calculates multi-body contributions to energy following
5804 C the idea of Skolnick et al. If side chains I and J make a contact and
5805 C at the same time side chains I+1 and J+1 make a contact, an extra
5806 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
5807       implicit real*8 (a-h,o-z)
5808       include 'DIMENSIONS'
5809       include 'COMMON.IOUNITS'
5810       include 'COMMON.DERIV'
5811       include 'COMMON.INTERACT'
5812       include 'COMMON.CONTACTS'
5813       double precision gx(3),gx1(3)
5814       logical lprn
5815
5816 C Set lprn=.true. for debugging
5817       lprn=.false.
5818
5819       if (lprn) then
5820         write (iout,'(a)') 'Contact function values:'
5821         do i=nnt,nct-2
5822           write (iout,'(i2,20(1x,i2,f10.5))')
5823      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
5824         enddo
5825       endif
5826       ecorr=0.0D0
5827       do i=nnt,nct
5828         do j=1,3
5829           gradcorr(j,i)=0.0D0
5830           gradxorr(j,i)=0.0D0
5831         enddo
5832       enddo
5833       do i=nnt,nct-2
5834
5835         DO ISHIFT = 3,4
5836
5837         i1=i+ishift
5838         num_conti=num_cont(i)
5839         num_conti1=num_cont(i1)
5840         do jj=1,num_conti
5841           j=jcont(jj,i)
5842           do kk=1,num_conti1
5843             j1=jcont(kk,i1)
5844             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
5845 cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5846 cd   &                   ' ishift=',ishift
5847 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
5848 C The system gains extra energy.
5849               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
5850             endif   ! j1==j+-ishift
5851           enddo     ! kk
5852         enddo       ! jj
5853
5854         ENDDO ! ISHIFT
5855
5856       enddo         ! i
5857       return
5858       end
5859 c------------------------------------------------------------------------------
5860       double precision function esccorr(i,j,k,l,jj,kk)
5861       implicit real*8 (a-h,o-z)
5862       include 'DIMENSIONS'
5863       include 'COMMON.IOUNITS'
5864       include 'COMMON.DERIV'
5865       include 'COMMON.INTERACT'
5866       include 'COMMON.CONTACTS'
5867       double precision gx(3),gx1(3)
5868       logical lprn
5869       lprn=.false.
5870       eij=facont(jj,i)
5871       ekl=facont(kk,k)
5872 cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
5873 C Calculate the multi-body contribution to energy.
5874 C Calculate multi-body contributions to the gradient.
5875 cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
5876 cd   & k,l,(gacont(m,kk,k),m=1,3)
5877       do m=1,3
5878         gx(m) =ekl*gacont(m,jj,i)
5879         gx1(m)=eij*gacont(m,kk,k)
5880         gradxorr(m,i)=gradxorr(m,i)-gx(m)
5881         gradxorr(m,j)=gradxorr(m,j)+gx(m)
5882         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
5883         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
5884       enddo
5885       do m=i,j-1
5886         do ll=1,3
5887           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
5888         enddo
5889       enddo
5890       do m=k,l-1
5891         do ll=1,3
5892           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
5893         enddo
5894       enddo
5895       esccorr=-eij*ekl
5896       return
5897       end
5898 c------------------------------------------------------------------------------
5899       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
5900 C This subroutine calculates multi-body contributions to hydrogen-bonding
5901       implicit real*8 (a-h,o-z)
5902       include 'DIMENSIONS'
5903       include 'COMMON.IOUNITS'
5904 #ifdef MPI
5905       include "mpif.h"
5906       parameter (max_cont=maxconts)
5907       parameter (max_dim=26)
5908       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
5909       double precision zapas(max_dim,maxconts,max_fg_procs),
5910      &  zapas_recv(max_dim,maxconts,max_fg_procs)
5911       common /przechowalnia/ zapas
5912       integer status(MPI_STATUS_SIZE),req(maxconts*2),
5913      &  status_array(MPI_STATUS_SIZE,maxconts*2)
5914 #endif
5915       include 'COMMON.SETUP'
5916       include 'COMMON.FFIELD'
5917       include 'COMMON.DERIV'
5918       include 'COMMON.INTERACT'
5919       include 'COMMON.CONTACTS'
5920       include 'COMMON.CONTROL'
5921       include 'COMMON.LOCAL'
5922       double precision gx(3),gx1(3),time00
5923       logical lprn,ldone
5924
5925 C Set lprn=.true. for debugging
5926       lprn=.false.
5927 #ifdef MPI
5928       n_corr=0
5929       n_corr1=0
5930       if (nfgtasks.le.1) goto 30
5931       if (lprn) then
5932         write (iout,'(a)') 'Contact function values before RECEIVE:'
5933         do i=nnt,nct-2
5934           write (iout,'(2i3,50(1x,i2,f5.2))')
5935      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5936      &    j=1,num_cont_hb(i))
5937         enddo
5938       endif
5939       call flush(iout)
5940       do i=1,ntask_cont_from
5941         ncont_recv(i)=0
5942       enddo
5943       do i=1,ntask_cont_to
5944         ncont_sent(i)=0
5945       enddo
5946 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
5947 c     & ntask_cont_to
5948 C Make the list of contacts to send to send to other procesors
5949 c      write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
5950 c      call flush(iout)
5951       do i=iturn3_start,iturn3_end
5952 c        write (iout,*) "make contact list turn3",i," num_cont",
5953 c     &    num_cont_hb(i)
5954         call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
5955       enddo
5956       do i=iturn4_start,iturn4_end
5957 c        write (iout,*) "make contact list turn4",i," num_cont",
5958 c     &   num_cont_hb(i)
5959         call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
5960       enddo
5961       do ii=1,nat_sent
5962         i=iat_sent(ii)
5963 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
5964 c     &    num_cont_hb(i)
5965         do j=1,num_cont_hb(i)
5966         do k=1,4
5967           jjc=jcont_hb(j,i)
5968           iproc=iint_sent_local(k,jjc,ii)
5969 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
5970           if (iproc.gt.0) then
5971             ncont_sent(iproc)=ncont_sent(iproc)+1
5972             nn=ncont_sent(iproc)
5973             zapas(1,nn,iproc)=i
5974             zapas(2,nn,iproc)=jjc
5975             zapas(3,nn,iproc)=facont_hb(j,i)
5976             zapas(4,nn,iproc)=ees0p(j,i)
5977             zapas(5,nn,iproc)=ees0m(j,i)
5978             zapas(6,nn,iproc)=gacont_hbr(1,j,i)
5979             zapas(7,nn,iproc)=gacont_hbr(2,j,i)
5980             zapas(8,nn,iproc)=gacont_hbr(3,j,i)
5981             zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
5982             zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
5983             zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
5984             zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
5985             zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
5986             zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
5987             zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
5988             zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
5989             zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
5990             zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
5991             zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
5992             zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
5993             zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
5994             zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
5995             zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
5996             zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
5997             zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
5998             zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
5999           endif
6000         enddo
6001         enddo
6002       enddo
6003       if (lprn) then
6004       write (iout,*)
6005      &  "Numbers of contacts to be sent to other processors",
6006      &  (ncont_sent(i),i=1,ntask_cont_to)
6007       write (iout,*) "Contacts sent"
6008       do ii=1,ntask_cont_to
6009         nn=ncont_sent(ii)
6010         iproc=itask_cont_to(ii)
6011         write (iout,*) nn," contacts to processor",iproc,
6012      &   " of CONT_TO_COMM group"
6013         do i=1,nn
6014           write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6015         enddo
6016       enddo
6017       call flush(iout)
6018       endif
6019       CorrelType=477
6020       CorrelID=fg_rank+1
6021       CorrelType1=478
6022       CorrelID1=nfgtasks+fg_rank+1
6023       ireq=0
6024 C Receive the numbers of needed contacts from other processors
6025       do ii=1,ntask_cont_from
6026         iproc=itask_cont_from(ii)
6027         ireq=ireq+1
6028         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6029      &    FG_COMM,req(ireq),IERR)
6030       enddo
6031 c      write (iout,*) "IRECV ended"
6032 c      call flush(iout)
6033 C Send the number of contacts needed by other processors
6034       do ii=1,ntask_cont_to
6035         iproc=itask_cont_to(ii)
6036         ireq=ireq+1
6037         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6038      &    FG_COMM,req(ireq),IERR)
6039       enddo
6040 c      write (iout,*) "ISEND ended"
6041 c      write (iout,*) "number of requests (nn)",ireq
6042       call flush(iout)
6043       if (ireq.gt.0)
6044      &  call MPI_Waitall(ireq,req,status_array,ierr)
6045 c      write (iout,*)
6046 c     &  "Numbers of contacts to be received from other processors",
6047 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6048 c      call flush(iout)
6049 C Receive contacts
6050       ireq=0
6051       do ii=1,ntask_cont_from
6052         iproc=itask_cont_from(ii)
6053         nn=ncont_recv(ii)
6054 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6055 c     &   " of CONT_TO_COMM group"
6056         call flush(iout)
6057         if (nn.gt.0) then
6058           ireq=ireq+1
6059           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6060      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6061 c          write (iout,*) "ireq,req",ireq,req(ireq)
6062         endif
6063       enddo
6064 C Send the contacts to processors that need them
6065       do ii=1,ntask_cont_to
6066         iproc=itask_cont_to(ii)
6067         nn=ncont_sent(ii)
6068 c        write (iout,*) nn," contacts to processor",iproc,
6069 c     &   " of CONT_TO_COMM group"
6070         if (nn.gt.0) then
6071           ireq=ireq+1
6072           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6073      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6074 c          write (iout,*) "ireq,req",ireq,req(ireq)
6075 c          do i=1,nn
6076 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6077 c          enddo
6078         endif
6079       enddo
6080 c      write (iout,*) "number of requests (contacts)",ireq
6081 c      write (iout,*) "req",(req(i),i=1,4)
6082 c      call flush(iout)
6083       if (ireq.gt.0)
6084      & call MPI_Waitall(ireq,req,status_array,ierr)
6085       do iii=1,ntask_cont_from
6086         iproc=itask_cont_from(iii)
6087         nn=ncont_recv(iii)
6088         if (lprn) then
6089         write (iout,*) "Received",nn," contacts from processor",iproc,
6090      &   " of CONT_FROM_COMM group"
6091         call flush(iout)
6092         do i=1,nn
6093           write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6094         enddo
6095         call flush(iout)
6096         endif
6097         do i=1,nn
6098           ii=zapas_recv(1,i,iii)
6099 c Flag the received contacts to prevent double-counting
6100           jj=-zapas_recv(2,i,iii)
6101 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6102 c          call flush(iout)
6103           nnn=num_cont_hb(ii)+1
6104           num_cont_hb(ii)=nnn
6105           jcont_hb(nnn,ii)=jj
6106           facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6107           ees0p(nnn,ii)=zapas_recv(4,i,iii)
6108           ees0m(nnn,ii)=zapas_recv(5,i,iii)
6109           gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6110           gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6111           gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6112           gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6113           gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6114           gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6115           gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6116           gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6117           gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6118           gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6119           gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6120           gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6121           gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6122           gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6123           gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6124           gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6125           gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6126           gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6127           gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6128           gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6129           gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6130         enddo
6131       enddo
6132       call flush(iout)
6133       if (lprn) then
6134         write (iout,'(a)') 'Contact function values after receive:'
6135         do i=nnt,nct-2
6136           write (iout,'(2i3,50(1x,i3,f5.2))')
6137      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6138      &    j=1,num_cont_hb(i))
6139         enddo
6140         call flush(iout)
6141       endif
6142    30 continue
6143 #endif
6144       if (lprn) then
6145         write (iout,'(a)') 'Contact function values:'
6146         do i=nnt,nct-2
6147           write (iout,'(2i3,50(1x,i3,f5.2))')
6148      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6149      &    j=1,num_cont_hb(i))
6150         enddo
6151       endif
6152       ecorr=0.0D0
6153 C Remove the loop below after debugging !!!
6154       do i=nnt,nct
6155         do j=1,3
6156           gradcorr(j,i)=0.0D0
6157           gradxorr(j,i)=0.0D0
6158         enddo
6159       enddo
6160 C Calculate the local-electrostatic correlation terms
6161       do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6162         i1=i+1
6163         num_conti=num_cont_hb(i)
6164         num_conti1=num_cont_hb(i+1)
6165         do jj=1,num_conti
6166           j=jcont_hb(jj,i)
6167           jp=iabs(j)
6168           do kk=1,num_conti1
6169             j1=jcont_hb(kk,i1)
6170             jp1=iabs(j1)
6171 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6172 c     &         ' jj=',jj,' kk=',kk
6173             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6174      &          .or. j.lt.0 .and. j1.gt.0) .and.
6175      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6176 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6177 C The system gains extra energy.
6178               ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6179               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6180      &            'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6181               n_corr=n_corr+1
6182             else if (j1.eq.j) then
6183 C Contacts I-J and I-(J+1) occur simultaneously.
6184 C The system loses extra energy.
6185 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6186             endif
6187           enddo ! kk
6188           do kk=1,num_conti
6189             j1=jcont_hb(kk,i)
6190 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6191 c    &         ' jj=',jj,' kk=',kk
6192             if (j1.eq.j+1) then
6193 C Contacts I-J and (I+1)-J occur simultaneously.
6194 C The system loses extra energy.
6195 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6196             endif ! j1==j+1
6197           enddo ! kk
6198         enddo ! jj
6199       enddo ! i
6200       return
6201       end
6202 c------------------------------------------------------------------------------
6203       subroutine add_hb_contact(ii,jj,itask)
6204       implicit real*8 (a-h,o-z)
6205       include "DIMENSIONS"
6206       include "COMMON.IOUNITS"
6207       integer max_cont
6208       integer max_dim
6209       parameter (max_cont=maxconts)
6210       parameter (max_dim=26)
6211       include "COMMON.CONTACTS"
6212       double precision zapas(max_dim,maxconts,max_fg_procs),
6213      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6214       common /przechowalnia/ zapas
6215       integer i,j,ii,jj,iproc,itask(4),nn
6216 c      write (iout,*) "itask",itask
6217       do i=1,2
6218         iproc=itask(i)
6219         if (iproc.gt.0) then
6220           do j=1,num_cont_hb(ii)
6221             jjc=jcont_hb(j,ii)
6222 c            write (iout,*) "i",ii," j",jj," jjc",jjc
6223             if (jjc.eq.jj) then
6224               ncont_sent(iproc)=ncont_sent(iproc)+1
6225               nn=ncont_sent(iproc)
6226               zapas(1,nn,iproc)=ii
6227               zapas(2,nn,iproc)=jjc
6228               zapas(3,nn,iproc)=facont_hb(j,ii)
6229               zapas(4,nn,iproc)=ees0p(j,ii)
6230               zapas(5,nn,iproc)=ees0m(j,ii)
6231               zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6232               zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6233               zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6234               zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6235               zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6236               zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6237               zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6238               zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6239               zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6240               zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6241               zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6242               zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6243               zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6244               zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6245               zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6246               zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6247               zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6248               zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6249               zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6250               zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6251               zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6252               exit
6253             endif
6254           enddo
6255         endif
6256       enddo
6257       return
6258       end
6259 c------------------------------------------------------------------------------
6260       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6261      &  n_corr1)
6262 C This subroutine calculates multi-body contributions to hydrogen-bonding
6263       implicit real*8 (a-h,o-z)
6264       include 'DIMENSIONS'
6265       include 'COMMON.IOUNITS'
6266 #ifdef MPI
6267       include "mpif.h"
6268       parameter (max_cont=maxconts)
6269       parameter (max_dim=70)
6270       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6271       double precision zapas(max_dim,maxconts,max_fg_procs),
6272      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6273       common /przechowalnia/ zapas
6274       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6275      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6276 #endif
6277       include 'COMMON.SETUP'
6278       include 'COMMON.FFIELD'
6279       include 'COMMON.DERIV'
6280       include 'COMMON.LOCAL'
6281       include 'COMMON.INTERACT'
6282       include 'COMMON.CONTACTS'
6283       include 'COMMON.CHAIN'
6284       include 'COMMON.CONTROL'
6285       double precision gx(3),gx1(3)
6286       integer num_cont_hb_old(maxres)
6287       logical lprn,ldone
6288       double precision eello4,eello5,eelo6,eello_turn6
6289       external eello4,eello5,eello6,eello_turn6
6290 C Set lprn=.true. for debugging
6291       lprn=.false.
6292       eturn6=0.0d0
6293 #ifdef MPI
6294       do i=1,nres
6295         num_cont_hb_old(i)=num_cont_hb(i)
6296       enddo
6297       n_corr=0
6298       n_corr1=0
6299       if (nfgtasks.le.1) goto 30
6300       if (lprn) then
6301         write (iout,'(a)') 'Contact function values before RECEIVE:'
6302         do i=nnt,nct-2
6303           write (iout,'(2i3,50(1x,i2,f5.2))')
6304      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6305      &    j=1,num_cont_hb(i))
6306         enddo
6307       endif
6308       call flush(iout)
6309       do i=1,ntask_cont_from
6310         ncont_recv(i)=0
6311       enddo
6312       do i=1,ntask_cont_to
6313         ncont_sent(i)=0
6314       enddo
6315 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6316 c     & ntask_cont_to
6317 C Make the list of contacts to send to send to other procesors
6318       do i=iturn3_start,iturn3_end
6319 c        write (iout,*) "make contact list turn3",i," num_cont",
6320 c     &    num_cont_hb(i)
6321         call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6322       enddo
6323       do i=iturn4_start,iturn4_end
6324 c        write (iout,*) "make contact list turn4",i," num_cont",
6325 c     &   num_cont_hb(i)
6326         call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6327       enddo
6328       do ii=1,nat_sent
6329         i=iat_sent(ii)
6330 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6331 c     &    num_cont_hb(i)
6332         do j=1,num_cont_hb(i)
6333         do k=1,4
6334           jjc=jcont_hb(j,i)
6335           iproc=iint_sent_local(k,jjc,ii)
6336 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6337           if (iproc.ne.0) then
6338             ncont_sent(iproc)=ncont_sent(iproc)+1
6339             nn=ncont_sent(iproc)
6340             zapas(1,nn,iproc)=i
6341             zapas(2,nn,iproc)=jjc
6342             zapas(3,nn,iproc)=d_cont(j,i)
6343             ind=3
6344             do kk=1,3
6345               ind=ind+1
6346               zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6347             enddo
6348             do kk=1,2
6349               do ll=1,2
6350                 ind=ind+1
6351                 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6352               enddo
6353             enddo
6354             do jj=1,5
6355               do kk=1,3
6356                 do ll=1,2
6357                   do mm=1,2
6358                     ind=ind+1
6359                     zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6360                   enddo
6361                 enddo
6362               enddo
6363             enddo
6364           endif
6365         enddo
6366         enddo
6367       enddo
6368       if (lprn) then
6369       write (iout,*)
6370      &  "Numbers of contacts to be sent to other processors",
6371      &  (ncont_sent(i),i=1,ntask_cont_to)
6372       write (iout,*) "Contacts sent"
6373       do ii=1,ntask_cont_to
6374         nn=ncont_sent(ii)
6375         iproc=itask_cont_to(ii)
6376         write (iout,*) nn," contacts to processor",iproc,
6377      &   " of CONT_TO_COMM group"
6378         do i=1,nn
6379           write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6380         enddo
6381       enddo
6382       call flush(iout)
6383       endif
6384       CorrelType=477
6385       CorrelID=fg_rank+1
6386       CorrelType1=478
6387       CorrelID1=nfgtasks+fg_rank+1
6388       ireq=0
6389 C Receive the numbers of needed contacts from other processors
6390       do ii=1,ntask_cont_from
6391         iproc=itask_cont_from(ii)
6392         ireq=ireq+1
6393         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6394      &    FG_COMM,req(ireq),IERR)
6395       enddo
6396 c      write (iout,*) "IRECV ended"
6397 c      call flush(iout)
6398 C Send the number of contacts needed by other processors
6399       do ii=1,ntask_cont_to
6400         iproc=itask_cont_to(ii)
6401         ireq=ireq+1
6402         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6403      &    FG_COMM,req(ireq),IERR)
6404       enddo
6405 c      write (iout,*) "ISEND ended"
6406 c      write (iout,*) "number of requests (nn)",ireq
6407       call flush(iout)
6408       if (ireq.gt.0)
6409      &  call MPI_Waitall(ireq,req,status_array,ierr)
6410 c      write (iout,*)
6411 c     &  "Numbers of contacts to be received from other processors",
6412 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6413 c      call flush(iout)
6414 C Receive contacts
6415       ireq=0
6416       do ii=1,ntask_cont_from
6417         iproc=itask_cont_from(ii)
6418         nn=ncont_recv(ii)
6419 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6420 c     &   " of CONT_TO_COMM group"
6421         call flush(iout)
6422         if (nn.gt.0) then
6423           ireq=ireq+1
6424           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6425      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6426 c          write (iout,*) "ireq,req",ireq,req(ireq)
6427         endif
6428       enddo
6429 C Send the contacts to processors that need them
6430       do ii=1,ntask_cont_to
6431         iproc=itask_cont_to(ii)
6432         nn=ncont_sent(ii)
6433 c        write (iout,*) nn," contacts to processor",iproc,
6434 c     &   " of CONT_TO_COMM group"
6435         if (nn.gt.0) then
6436           ireq=ireq+1
6437           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6438      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6439 c          write (iout,*) "ireq,req",ireq,req(ireq)
6440 c          do i=1,nn
6441 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6442 c          enddo
6443         endif
6444       enddo
6445 c      write (iout,*) "number of requests (contacts)",ireq
6446 c      write (iout,*) "req",(req(i),i=1,4)
6447 c      call flush(iout)
6448       if (ireq.gt.0)
6449      & call MPI_Waitall(ireq,req,status_array,ierr)
6450       do iii=1,ntask_cont_from
6451         iproc=itask_cont_from(iii)
6452         nn=ncont_recv(iii)
6453         if (lprn) then
6454         write (iout,*) "Received",nn," contacts from processor",iproc,
6455      &   " of CONT_FROM_COMM group"
6456         call flush(iout)
6457         do i=1,nn
6458           write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6459         enddo
6460         call flush(iout)
6461         endif
6462         do i=1,nn
6463           ii=zapas_recv(1,i,iii)
6464 c Flag the received contacts to prevent double-counting
6465           jj=-zapas_recv(2,i,iii)
6466 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6467 c          call flush(iout)
6468           nnn=num_cont_hb(ii)+1
6469           num_cont_hb(ii)=nnn
6470           jcont_hb(nnn,ii)=jj
6471           d_cont(nnn,ii)=zapas_recv(3,i,iii)
6472           ind=3
6473           do kk=1,3
6474             ind=ind+1
6475             grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6476           enddo
6477           do kk=1,2
6478             do ll=1,2
6479               ind=ind+1
6480               a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6481             enddo
6482           enddo
6483           do jj=1,5
6484             do kk=1,3
6485               do ll=1,2
6486                 do mm=1,2
6487                   ind=ind+1
6488                   a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6489                 enddo
6490               enddo
6491             enddo
6492           enddo
6493         enddo
6494       enddo
6495       call flush(iout)
6496       if (lprn) then
6497         write (iout,'(a)') 'Contact function values after receive:'
6498         do i=nnt,nct-2
6499           write (iout,'(2i3,50(1x,i3,5f6.3))')
6500      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6501      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6502         enddo
6503         call flush(iout)
6504       endif
6505    30 continue
6506 #endif
6507       if (lprn) then
6508         write (iout,'(a)') 'Contact function values:'
6509         do i=nnt,nct-2
6510           write (iout,'(2i3,50(1x,i2,5f6.3))')
6511      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6512      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6513         enddo
6514       endif
6515       ecorr=0.0D0
6516       ecorr5=0.0d0
6517       ecorr6=0.0d0
6518 C Remove the loop below after debugging !!!
6519       do i=nnt,nct
6520         do j=1,3
6521           gradcorr(j,i)=0.0D0
6522           gradxorr(j,i)=0.0D0
6523         enddo
6524       enddo
6525 C Calculate the dipole-dipole interaction energies
6526       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6527       do i=iatel_s,iatel_e+1
6528         num_conti=num_cont_hb(i)
6529         do jj=1,num_conti
6530           j=jcont_hb(jj,i)
6531 #ifdef MOMENT
6532           call dipole(i,j,jj)
6533 #endif
6534         enddo
6535       enddo
6536       endif
6537 C Calculate the local-electrostatic correlation terms
6538 c                write (iout,*) "gradcorr5 in eello5 before loop"
6539 c                do iii=1,nres
6540 c                  write (iout,'(i5,3f10.5)')
6541 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6542 c                enddo
6543       do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6544 c        write (iout,*) "corr loop i",i
6545         i1=i+1
6546         num_conti=num_cont_hb(i)
6547         num_conti1=num_cont_hb(i+1)
6548         do jj=1,num_conti
6549           j=jcont_hb(jj,i)
6550           jp=iabs(j)
6551           do kk=1,num_conti1
6552             j1=jcont_hb(kk,i1)
6553             jp1=iabs(j1)
6554 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6555 c     &         ' jj=',jj,' kk=',kk
6556 c            if (j1.eq.j+1 .or. j1.eq.j-1) then
6557             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6558      &          .or. j.lt.0 .and. j1.gt.0) .and.
6559      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6560 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6561 C The system gains extra energy.
6562               n_corr=n_corr+1
6563               sqd1=dsqrt(d_cont(jj,i))
6564               sqd2=dsqrt(d_cont(kk,i1))
6565               sred_geom = sqd1*sqd2
6566               IF (sred_geom.lt.cutoff_corr) THEN
6567                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6568      &            ekont,fprimcont)
6569 cd               write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6570 cd     &         ' jj=',jj,' kk=',kk
6571                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6572                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6573                 do l=1,3
6574                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6575                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6576                 enddo
6577                 n_corr1=n_corr1+1
6578 cd               write (iout,*) 'sred_geom=',sred_geom,
6579 cd     &          ' ekont=',ekont,' fprim=',fprimcont,
6580 cd     &          ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6581 cd               write (iout,*) "g_contij",g_contij
6582 cd               write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6583 cd               write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6584                 call calc_eello(i,jp,i+1,jp1,jj,kk)
6585                 if (wcorr4.gt.0.0d0)
6586      &            ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6587                   if (energy_dec.and.wcorr4.gt.0.0d0)
6588      1                 write (iout,'(a6,4i5,0pf7.3)')
6589      2                'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6590 c                write (iout,*) "gradcorr5 before eello5"
6591 c                do iii=1,nres
6592 c                  write (iout,'(i5,3f10.5)')
6593 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6594 c                enddo
6595                 if (wcorr5.gt.0.0d0)
6596      &            ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6597 c                write (iout,*) "gradcorr5 after eello5"
6598 c                do iii=1,nres
6599 c                  write (iout,'(i5,3f10.5)')
6600 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6601 c                enddo
6602                   if (energy_dec.and.wcorr5.gt.0.0d0)
6603      1                 write (iout,'(a6,4i5,0pf7.3)')
6604      2                'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6605 cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6606 cd                write(2,*)'ijkl',i,jp,i+1,jp1
6607                 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6608      &               .or. wturn6.eq.0.0d0))then
6609 cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6610                   ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6611                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6612      1                'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6613 cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6614 cd     &            'ecorr6=',ecorr6
6615 cd                write (iout,'(4e15.5)') sred_geom,
6616 cd     &          dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6617 cd     &          dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6618 cd     &          dabs(eello6(i,jp,i+1,jp1,jj,kk))
6619                 else if (wturn6.gt.0.0d0
6620      &            .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6621 cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6622                   eturn6=eturn6+eello_turn6(i,jj,kk)
6623                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6624      1                 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6625 cd                  write (2,*) 'multibody_eello:eturn6',eturn6
6626                 endif
6627               ENDIF
6628 1111          continue
6629             endif
6630           enddo ! kk
6631         enddo ! jj
6632       enddo ! i
6633       do i=1,nres
6634         num_cont_hb(i)=num_cont_hb_old(i)
6635       enddo
6636 c                write (iout,*) "gradcorr5 in eello5"
6637 c                do iii=1,nres
6638 c                  write (iout,'(i5,3f10.5)')
6639 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6640 c                enddo
6641       return
6642       end
6643 c------------------------------------------------------------------------------
6644       subroutine add_hb_contact_eello(ii,jj,itask)
6645       implicit real*8 (a-h,o-z)
6646       include "DIMENSIONS"
6647       include "COMMON.IOUNITS"
6648       integer max_cont
6649       integer max_dim
6650       parameter (max_cont=maxconts)
6651       parameter (max_dim=70)
6652       include "COMMON.CONTACTS"
6653       double precision zapas(max_dim,maxconts,max_fg_procs),
6654      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6655       common /przechowalnia/ zapas
6656       integer i,j,ii,jj,iproc,itask(4),nn
6657 c      write (iout,*) "itask",itask
6658       do i=1,2
6659         iproc=itask(i)
6660         if (iproc.gt.0) then
6661           do j=1,num_cont_hb(ii)
6662             jjc=jcont_hb(j,ii)
6663 c            write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6664             if (jjc.eq.jj) then
6665               ncont_sent(iproc)=ncont_sent(iproc)+1
6666               nn=ncont_sent(iproc)
6667               zapas(1,nn,iproc)=ii
6668               zapas(2,nn,iproc)=jjc
6669               zapas(3,nn,iproc)=d_cont(j,ii)
6670               ind=3
6671               do kk=1,3
6672                 ind=ind+1
6673                 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6674               enddo
6675               do kk=1,2
6676                 do ll=1,2
6677                   ind=ind+1
6678                   zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6679                 enddo
6680               enddo
6681               do jj=1,5
6682                 do kk=1,3
6683                   do ll=1,2
6684                     do mm=1,2
6685                       ind=ind+1
6686                       zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6687                     enddo
6688                   enddo
6689                 enddo
6690               enddo
6691               exit
6692             endif
6693           enddo
6694         endif
6695       enddo
6696       return
6697       end
6698 c------------------------------------------------------------------------------
6699       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6700       implicit real*8 (a-h,o-z)
6701       include 'DIMENSIONS'
6702       include 'COMMON.IOUNITS'
6703       include 'COMMON.DERIV'
6704       include 'COMMON.INTERACT'
6705       include 'COMMON.CONTACTS'
6706       double precision gx(3),gx1(3)
6707       logical lprn
6708       lprn=.false.
6709       eij=facont_hb(jj,i)
6710       ekl=facont_hb(kk,k)
6711       ees0pij=ees0p(jj,i)
6712       ees0pkl=ees0p(kk,k)
6713       ees0mij=ees0m(jj,i)
6714       ees0mkl=ees0m(kk,k)
6715       ekont=eij*ekl
6716       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6717 cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6718 C Following 4 lines for diagnostics.
6719 cd    ees0pkl=0.0D0
6720 cd    ees0pij=1.0D0
6721 cd    ees0mkl=0.0D0
6722 cd    ees0mij=1.0D0
6723 c      write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6724 c     & 'Contacts ',i,j,
6725 c     & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6726 c     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6727 c     & 'gradcorr_long'
6728 C Calculate the multi-body contribution to energy.
6729 c      ecorr=ecorr+ekont*ees
6730 C Calculate multi-body contributions to the gradient.
6731       coeffpees0pij=coeffp*ees0pij
6732       coeffmees0mij=coeffm*ees0mij
6733       coeffpees0pkl=coeffp*ees0pkl
6734       coeffmees0mkl=coeffm*ees0mkl
6735       do ll=1,3
6736 cgrad        ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6737         gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6738      &  -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6739      &  coeffmees0mkl*gacontm_hb1(ll,jj,i))
6740         gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6741      &  -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6742      &  coeffmees0mkl*gacontm_hb2(ll,jj,i))
6743 cgrad        ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6744         gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6745      &  -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6746      &  coeffmees0mij*gacontm_hb1(ll,kk,k))
6747         gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6748      &  -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6749      &  coeffmees0mij*gacontm_hb2(ll,kk,k))
6750         gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6751      &     ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6752      &     coeffmees0mkl*gacontm_hb3(ll,jj,i))
6753         gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6754         gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6755         gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6756      &     ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6757      &     coeffmees0mij*gacontm_hb3(ll,kk,k))
6758         gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6759         gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6760 c        write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6761       enddo
6762 c      write (iout,*)
6763 cgrad      do m=i+1,j-1
6764 cgrad        do ll=1,3
6765 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6766 cgrad     &     ees*ekl*gacont_hbr(ll,jj,i)-
6767 cgrad     &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6768 cgrad     &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6769 cgrad        enddo
6770 cgrad      enddo
6771 cgrad      do m=k+1,l-1
6772 cgrad        do ll=1,3
6773 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6774 cgrad     &     ees*eij*gacont_hbr(ll,kk,k)-
6775 cgrad     &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6776 cgrad     &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6777 cgrad        enddo
6778 cgrad      enddo
6779 c      write (iout,*) "ehbcorr",ekont*ees
6780       ehbcorr=ekont*ees
6781       return
6782       end
6783 #ifdef MOMENT
6784 C---------------------------------------------------------------------------
6785       subroutine dipole(i,j,jj)
6786       implicit real*8 (a-h,o-z)
6787       include 'DIMENSIONS'
6788       include 'COMMON.IOUNITS'
6789       include 'COMMON.CHAIN'
6790       include 'COMMON.FFIELD'
6791       include 'COMMON.DERIV'
6792       include 'COMMON.INTERACT'
6793       include 'COMMON.CONTACTS'
6794       include 'COMMON.TORSION'
6795       include 'COMMON.VAR'
6796       include 'COMMON.GEO'
6797       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
6798      &  auxmat(2,2)
6799       iti1 = itortyp(itype(i+1))
6800       if (j.lt.nres-1) then
6801         itj1 = itortyp(itype(j+1))
6802       else
6803         itj1=ntortyp+1
6804       endif
6805       do iii=1,2
6806         dipi(iii,1)=Ub2(iii,i)
6807         dipderi(iii)=Ub2der(iii,i)
6808         dipi(iii,2)=b1(iii,iti1)
6809         dipj(iii,1)=Ub2(iii,j)
6810         dipderj(iii)=Ub2der(iii,j)
6811         dipj(iii,2)=b1(iii,itj1)
6812       enddo
6813       kkk=0
6814       do iii=1,2
6815         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
6816         do jjj=1,2
6817           kkk=kkk+1
6818           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6819         enddo
6820       enddo
6821       do kkk=1,5
6822         do lll=1,3
6823           mmm=0
6824           do iii=1,2
6825             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
6826      &        auxvec(1))
6827             do jjj=1,2
6828               mmm=mmm+1
6829               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6830             enddo
6831           enddo
6832         enddo
6833       enddo
6834       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
6835       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
6836       do iii=1,2
6837         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
6838       enddo
6839       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
6840       do iii=1,2
6841         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
6842       enddo
6843       return
6844       end
6845 #endif
6846 C---------------------------------------------------------------------------
6847       subroutine calc_eello(i,j,k,l,jj,kk)
6848 C
6849 C This subroutine computes matrices and vectors needed to calculate
6850 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
6851 C
6852       implicit real*8 (a-h,o-z)
6853       include 'DIMENSIONS'
6854       include 'COMMON.IOUNITS'
6855       include 'COMMON.CHAIN'
6856       include 'COMMON.DERIV'
6857       include 'COMMON.INTERACT'
6858       include 'COMMON.CONTACTS'
6859       include 'COMMON.TORSION'
6860       include 'COMMON.VAR'
6861       include 'COMMON.GEO'
6862       include 'COMMON.FFIELD'
6863       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
6864      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
6865       logical lprn
6866       common /kutas/ lprn
6867 cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
6868 cd     & ' jj=',jj,' kk=',kk
6869 cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
6870 cd      write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
6871 cd      write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
6872       do iii=1,2
6873         do jjj=1,2
6874           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
6875           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
6876         enddo
6877       enddo
6878       call transpose2(aa1(1,1),aa1t(1,1))
6879       call transpose2(aa2(1,1),aa2t(1,1))
6880       do kkk=1,5
6881         do lll=1,3
6882           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
6883      &      aa1tder(1,1,lll,kkk))
6884           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
6885      &      aa2tder(1,1,lll,kkk))
6886         enddo
6887       enddo
6888       if (l.eq.j+1) then
6889 C parallel orientation of the two CA-CA-CA frames.
6890         if (i.gt.1) then
6891           iti=itortyp(itype(i))
6892         else
6893           iti=ntortyp+1
6894         endif
6895         itk1=itortyp(itype(k+1))
6896         itj=itortyp(itype(j))
6897         if (l.lt.nres-1) then
6898           itl1=itortyp(itype(l+1))
6899         else
6900           itl1=ntortyp+1
6901         endif
6902 C A1 kernel(j+1) A2T
6903 cd        do iii=1,2
6904 cd          write (iout,'(3f10.5,5x,3f10.5)')
6905 cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
6906 cd        enddo
6907         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6908      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
6909      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
6910 C Following matrices are needed only for 6-th order cumulants
6911         IF (wcorr6.gt.0.0d0) THEN
6912         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6913      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
6914      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
6915         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6916      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
6917      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
6918      &   ADtEAderx(1,1,1,1,1,1))
6919         lprn=.false.
6920         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6921      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
6922      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
6923      &   ADtEA1derx(1,1,1,1,1,1))
6924         ENDIF
6925 C End 6-th order cumulants
6926 cd        lprn=.false.
6927 cd        if (lprn) then
6928 cd        write (2,*) 'In calc_eello6'
6929 cd        do iii=1,2
6930 cd          write (2,*) 'iii=',iii
6931 cd          do kkk=1,5
6932 cd            write (2,*) 'kkk=',kkk
6933 cd            do jjj=1,2
6934 cd              write (2,'(3(2f10.5),5x)')
6935 cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6936 cd            enddo
6937 cd          enddo
6938 cd        enddo
6939 cd        endif
6940         call transpose2(EUgder(1,1,k),auxmat(1,1))
6941         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
6942         call transpose2(EUg(1,1,k),auxmat(1,1))
6943         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
6944         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
6945         do iii=1,2
6946           do kkk=1,5
6947             do lll=1,3
6948               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
6949      &          EAEAderx(1,1,lll,kkk,iii,1))
6950             enddo
6951           enddo
6952         enddo
6953 C A1T kernel(i+1) A2
6954         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6955      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
6956      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
6957 C Following matrices are needed only for 6-th order cumulants
6958         IF (wcorr6.gt.0.0d0) THEN
6959         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6960      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
6961      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
6962         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6963      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
6964      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
6965      &   ADtEAderx(1,1,1,1,1,2))
6966         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6967      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
6968      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
6969      &   ADtEA1derx(1,1,1,1,1,2))
6970         ENDIF
6971 C End 6-th order cumulants
6972         call transpose2(EUgder(1,1,l),auxmat(1,1))
6973         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
6974         call transpose2(EUg(1,1,l),auxmat(1,1))
6975         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
6976         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
6977         do iii=1,2
6978           do kkk=1,5
6979             do lll=1,3
6980               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6981      &          EAEAderx(1,1,lll,kkk,iii,2))
6982             enddo
6983           enddo
6984         enddo
6985 C AEAb1 and AEAb2
6986 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
6987 C They are needed only when the fifth- or the sixth-order cumulants are
6988 C indluded.
6989         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
6990         call transpose2(AEA(1,1,1),auxmat(1,1))
6991         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
6992         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
6993         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
6994         call transpose2(AEAderg(1,1,1),auxmat(1,1))
6995         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
6996         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
6997         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
6998         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
6999         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7000         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7001         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7002         call transpose2(AEA(1,1,2),auxmat(1,1))
7003         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7004         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7005         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7006         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7007         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7008         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7009         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7010         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7011         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7012         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7013         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7014 C Calculate the Cartesian derivatives of the vectors.
7015         do iii=1,2
7016           do kkk=1,5
7017             do lll=1,3
7018               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7019               call matvec2(auxmat(1,1),b1(1,iti),
7020      &          AEAb1derx(1,lll,kkk,iii,1,1))
7021               call matvec2(auxmat(1,1),Ub2(1,i),
7022      &          AEAb2derx(1,lll,kkk,iii,1,1))
7023               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7024      &          AEAb1derx(1,lll,kkk,iii,2,1))
7025               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7026      &          AEAb2derx(1,lll,kkk,iii,2,1))
7027               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7028               call matvec2(auxmat(1,1),b1(1,itj),
7029      &          AEAb1derx(1,lll,kkk,iii,1,2))
7030               call matvec2(auxmat(1,1),Ub2(1,j),
7031      &          AEAb2derx(1,lll,kkk,iii,1,2))
7032               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7033      &          AEAb1derx(1,lll,kkk,iii,2,2))
7034               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7035      &          AEAb2derx(1,lll,kkk,iii,2,2))
7036             enddo
7037           enddo
7038         enddo
7039         ENDIF
7040 C End vectors
7041       else
7042 C Antiparallel orientation of the two CA-CA-CA frames.
7043         if (i.gt.1) then
7044           iti=itortyp(itype(i))
7045         else
7046           iti=ntortyp+1
7047         endif
7048         itk1=itortyp(itype(k+1))
7049         itl=itortyp(itype(l))
7050         itj=itortyp(itype(j))
7051         if (j.lt.nres-1) then
7052           itj1=itortyp(itype(j+1))
7053         else
7054           itj1=ntortyp+1
7055         endif
7056 C A2 kernel(j-1)T A1T
7057         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7058      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7059      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7060 C Following matrices are needed only for 6-th order cumulants
7061         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7062      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7063         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7064      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7065      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7066         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7067      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7068      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7069      &   ADtEAderx(1,1,1,1,1,1))
7070         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7071      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7072      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7073      &   ADtEA1derx(1,1,1,1,1,1))
7074         ENDIF
7075 C End 6-th order cumulants
7076         call transpose2(EUgder(1,1,k),auxmat(1,1))
7077         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7078         call transpose2(EUg(1,1,k),auxmat(1,1))
7079         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7080         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7081         do iii=1,2
7082           do kkk=1,5
7083             do lll=1,3
7084               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7085      &          EAEAderx(1,1,lll,kkk,iii,1))
7086             enddo
7087           enddo
7088         enddo
7089 C A2T kernel(i+1)T A1
7090         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7091      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7092      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7093 C Following matrices are needed only for 6-th order cumulants
7094         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7095      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7096         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7097      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7098      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7099         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7100      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7101      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7102      &   ADtEAderx(1,1,1,1,1,2))
7103         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7104      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7105      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7106      &   ADtEA1derx(1,1,1,1,1,2))
7107         ENDIF
7108 C End 6-th order cumulants
7109         call transpose2(EUgder(1,1,j),auxmat(1,1))
7110         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7111         call transpose2(EUg(1,1,j),auxmat(1,1))
7112         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7113         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7114         do iii=1,2
7115           do kkk=1,5
7116             do lll=1,3
7117               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7118      &          EAEAderx(1,1,lll,kkk,iii,2))
7119             enddo
7120           enddo
7121         enddo
7122 C AEAb1 and AEAb2
7123 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7124 C They are needed only when the fifth- or the sixth-order cumulants are
7125 C indluded.
7126         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7127      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7128         call transpose2(AEA(1,1,1),auxmat(1,1))
7129         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7130         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7131         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7132         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7133         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7134         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7135         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7136         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7137         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7138         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7139         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7140         call transpose2(AEA(1,1,2),auxmat(1,1))
7141         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7142         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7143         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7144         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7145         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7146         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7147         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7148         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7149         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7150         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7151         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7152 C Calculate the Cartesian derivatives of the vectors.
7153         do iii=1,2
7154           do kkk=1,5
7155             do lll=1,3
7156               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7157               call matvec2(auxmat(1,1),b1(1,iti),
7158      &          AEAb1derx(1,lll,kkk,iii,1,1))
7159               call matvec2(auxmat(1,1),Ub2(1,i),
7160      &          AEAb2derx(1,lll,kkk,iii,1,1))
7161               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7162      &          AEAb1derx(1,lll,kkk,iii,2,1))
7163               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7164      &          AEAb2derx(1,lll,kkk,iii,2,1))
7165               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7166               call matvec2(auxmat(1,1),b1(1,itl),
7167      &          AEAb1derx(1,lll,kkk,iii,1,2))
7168               call matvec2(auxmat(1,1),Ub2(1,l),
7169      &          AEAb2derx(1,lll,kkk,iii,1,2))
7170               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7171      &          AEAb1derx(1,lll,kkk,iii,2,2))
7172               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7173      &          AEAb2derx(1,lll,kkk,iii,2,2))
7174             enddo
7175           enddo
7176         enddo
7177         ENDIF
7178 C End vectors
7179       endif
7180       return
7181       end
7182 C---------------------------------------------------------------------------
7183       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7184      &  KK,KKderg,AKA,AKAderg,AKAderx)
7185       implicit none
7186       integer nderg
7187       logical transp
7188       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7189      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7190      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7191       integer iii,kkk,lll
7192       integer jjj,mmm
7193       logical lprn
7194       common /kutas/ lprn
7195       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7196       do iii=1,nderg
7197         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7198      &    AKAderg(1,1,iii))
7199       enddo
7200 cd      if (lprn) write (2,*) 'In kernel'
7201       do kkk=1,5
7202 cd        if (lprn) write (2,*) 'kkk=',kkk
7203         do lll=1,3
7204           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7205      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7206 cd          if (lprn) then
7207 cd            write (2,*) 'lll=',lll
7208 cd            write (2,*) 'iii=1'
7209 cd            do jjj=1,2
7210 cd              write (2,'(3(2f10.5),5x)')
7211 cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7212 cd            enddo
7213 cd          endif
7214           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7215      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7216 cd          if (lprn) then
7217 cd            write (2,*) 'lll=',lll
7218 cd            write (2,*) 'iii=2'
7219 cd            do jjj=1,2
7220 cd              write (2,'(3(2f10.5),5x)')
7221 cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7222 cd            enddo
7223 cd          endif
7224         enddo
7225       enddo
7226       return
7227       end
7228 C---------------------------------------------------------------------------
7229       double precision function eello4(i,j,k,l,jj,kk)
7230       implicit real*8 (a-h,o-z)
7231       include 'DIMENSIONS'
7232       include 'COMMON.IOUNITS'
7233       include 'COMMON.CHAIN'
7234       include 'COMMON.DERIV'
7235       include 'COMMON.INTERACT'
7236       include 'COMMON.CONTACTS'
7237       include 'COMMON.TORSION'
7238       include 'COMMON.VAR'
7239       include 'COMMON.GEO'
7240       double precision pizda(2,2),ggg1(3),ggg2(3)
7241 cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7242 cd        eello4=0.0d0
7243 cd        return
7244 cd      endif
7245 cd      print *,'eello4:',i,j,k,l,jj,kk
7246 cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
7247 cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
7248 cold      eij=facont_hb(jj,i)
7249 cold      ekl=facont_hb(kk,k)
7250 cold      ekont=eij*ekl
7251       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7252 cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7253       gcorr_loc(k-1)=gcorr_loc(k-1)
7254      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7255       if (l.eq.j+1) then
7256         gcorr_loc(l-1)=gcorr_loc(l-1)
7257      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7258       else
7259         gcorr_loc(j-1)=gcorr_loc(j-1)
7260      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7261       endif
7262       do iii=1,2
7263         do kkk=1,5
7264           do lll=1,3
7265             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7266      &                        -EAEAderx(2,2,lll,kkk,iii,1)
7267 cd            derx(lll,kkk,iii)=0.0d0
7268           enddo
7269         enddo
7270       enddo
7271 cd      gcorr_loc(l-1)=0.0d0
7272 cd      gcorr_loc(j-1)=0.0d0
7273 cd      gcorr_loc(k-1)=0.0d0
7274 cd      eel4=1.0d0
7275 cd      write (iout,*)'Contacts have occurred for peptide groups',
7276 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
7277 cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7278       if (j.lt.nres-1) then
7279         j1=j+1
7280         j2=j-1
7281       else
7282         j1=j-1
7283         j2=j-2
7284       endif
7285       if (l.lt.nres-1) then
7286         l1=l+1
7287         l2=l-1
7288       else
7289         l1=l-1
7290         l2=l-2
7291       endif
7292       do ll=1,3
7293 cgrad        ggg1(ll)=eel4*g_contij(ll,1)
7294 cgrad        ggg2(ll)=eel4*g_contij(ll,2)
7295         glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7296         glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7297 cgrad        ghalf=0.5d0*ggg1(ll)
7298         gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7299         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7300         gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7301         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7302         gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7303         gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7304 cgrad        ghalf=0.5d0*ggg2(ll)
7305         gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7306         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7307         gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7308         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7309         gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7310         gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7311       enddo
7312 cgrad      do m=i+1,j-1
7313 cgrad        do ll=1,3
7314 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7315 cgrad        enddo
7316 cgrad      enddo
7317 cgrad      do m=k+1,l-1
7318 cgrad        do ll=1,3
7319 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7320 cgrad        enddo
7321 cgrad      enddo
7322 cgrad      do m=i+2,j2
7323 cgrad        do ll=1,3
7324 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7325 cgrad        enddo
7326 cgrad      enddo
7327 cgrad      do m=k+2,l2
7328 cgrad        do ll=1,3
7329 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7330 cgrad        enddo
7331 cgrad      enddo
7332 cd      do iii=1,nres-3
7333 cd        write (2,*) iii,gcorr_loc(iii)
7334 cd      enddo
7335       eello4=ekont*eel4
7336 cd      write (2,*) 'ekont',ekont
7337 cd      write (iout,*) 'eello4',ekont*eel4
7338       return
7339       end
7340 C---------------------------------------------------------------------------
7341       double precision function eello5(i,j,k,l,jj,kk)
7342       implicit real*8 (a-h,o-z)
7343       include 'DIMENSIONS'
7344       include 'COMMON.IOUNITS'
7345       include 'COMMON.CHAIN'
7346       include 'COMMON.DERIV'
7347       include 'COMMON.INTERACT'
7348       include 'COMMON.CONTACTS'
7349       include 'COMMON.TORSION'
7350       include 'COMMON.VAR'
7351       include 'COMMON.GEO'
7352       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7353       double precision ggg1(3),ggg2(3)
7354 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7355 C                                                                              C
7356 C                            Parallel chains                                   C
7357 C                                                                              C
7358 C          o             o                   o             o                   C
7359 C         /l\           / \             \   / \           / \   /              C
7360 C        /   \         /   \             \ /   \         /   \ /               C
7361 C       j| o |l1       | o |              o| o |         | o |o                C
7362 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7363 C      \i/   \         /   \ /             /   \         /   \                 C
7364 C       o    k1             o                                                  C
7365 C         (I)          (II)                (III)          (IV)                 C
7366 C                                                                              C
7367 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7368 C                                                                              C
7369 C                            Antiparallel chains                               C
7370 C                                                                              C
7371 C          o             o                   o             o                   C
7372 C         /j\           / \             \   / \           / \   /              C
7373 C        /   \         /   \             \ /   \         /   \ /               C
7374 C      j1| o |l        | o |              o| o |         | o |o                C
7375 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7376 C      \i/   \         /   \ /             /   \         /   \                 C
7377 C       o     k1            o                                                  C
7378 C         (I)          (II)                (III)          (IV)                 C
7379 C                                                                              C
7380 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7381 C                                                                              C
7382 C o denotes a local interaction, vertical lines an electrostatic interaction.  C
7383 C                                                                              C
7384 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7385 cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7386 cd        eello5=0.0d0
7387 cd        return
7388 cd      endif
7389 cd      write (iout,*)
7390 cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
7391 cd     &   ' and',k,l
7392       itk=itortyp(itype(k))
7393       itl=itortyp(itype(l))
7394       itj=itortyp(itype(j))
7395       eello5_1=0.0d0
7396       eello5_2=0.0d0
7397       eello5_3=0.0d0
7398       eello5_4=0.0d0
7399 cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7400 cd     &   eel5_3_num,eel5_4_num)
7401       do iii=1,2
7402         do kkk=1,5
7403           do lll=1,3
7404             derx(lll,kkk,iii)=0.0d0
7405           enddo
7406         enddo
7407       enddo
7408 cd      eij=facont_hb(jj,i)
7409 cd      ekl=facont_hb(kk,k)
7410 cd      ekont=eij*ekl
7411 cd      write (iout,*)'Contacts have occurred for peptide groups',
7412 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
7413 cd      goto 1111
7414 C Contribution from the graph I.
7415 cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7416 cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7417       call transpose2(EUg(1,1,k),auxmat(1,1))
7418       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7419       vv(1)=pizda(1,1)-pizda(2,2)
7420       vv(2)=pizda(1,2)+pizda(2,1)
7421       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7422      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7423 C Explicit gradient in virtual-dihedral angles.
7424       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7425      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7426      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7427       call transpose2(EUgder(1,1,k),auxmat1(1,1))
7428       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7429       vv(1)=pizda(1,1)-pizda(2,2)
7430       vv(2)=pizda(1,2)+pizda(2,1)
7431       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7432      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7433      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7434       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7435       vv(1)=pizda(1,1)-pizda(2,2)
7436       vv(2)=pizda(1,2)+pizda(2,1)
7437       if (l.eq.j+1) then
7438         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7439      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7440      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7441       else
7442         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7443      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7444      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7445       endif
7446 C Cartesian gradient
7447       do iii=1,2
7448         do kkk=1,5
7449           do lll=1,3
7450             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7451      &        pizda(1,1))
7452             vv(1)=pizda(1,1)-pizda(2,2)
7453             vv(2)=pizda(1,2)+pizda(2,1)
7454             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7455      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7456      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7457           enddo
7458         enddo
7459       enddo
7460 c      goto 1112
7461 c1111  continue
7462 C Contribution from graph II
7463       call transpose2(EE(1,1,itk),auxmat(1,1))
7464       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7465       vv(1)=pizda(1,1)+pizda(2,2)
7466       vv(2)=pizda(2,1)-pizda(1,2)
7467       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7468      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7469 C Explicit gradient in virtual-dihedral angles.
7470       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7471      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7472       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7473       vv(1)=pizda(1,1)+pizda(2,2)
7474       vv(2)=pizda(2,1)-pizda(1,2)
7475       if (l.eq.j+1) then
7476         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7477      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7478      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7479       else
7480         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7481      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7482      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7483       endif
7484 C Cartesian gradient
7485       do iii=1,2
7486         do kkk=1,5
7487           do lll=1,3
7488             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7489      &        pizda(1,1))
7490             vv(1)=pizda(1,1)+pizda(2,2)
7491             vv(2)=pizda(2,1)-pizda(1,2)
7492             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7493      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7494      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
7495           enddo
7496         enddo
7497       enddo
7498 cd      goto 1112
7499 cd1111  continue
7500       if (l.eq.j+1) then
7501 cd        goto 1110
7502 C Parallel orientation
7503 C Contribution from graph III
7504         call transpose2(EUg(1,1,l),auxmat(1,1))
7505         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7506         vv(1)=pizda(1,1)-pizda(2,2)
7507         vv(2)=pizda(1,2)+pizda(2,1)
7508         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7509      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7510 C Explicit gradient in virtual-dihedral angles.
7511         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7512      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7513      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7514         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7515         vv(1)=pizda(1,1)-pizda(2,2)
7516         vv(2)=pizda(1,2)+pizda(2,1)
7517         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7518      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7519      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7520         call transpose2(EUgder(1,1,l),auxmat1(1,1))
7521         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7522         vv(1)=pizda(1,1)-pizda(2,2)
7523         vv(2)=pizda(1,2)+pizda(2,1)
7524         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7525      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7526      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7527 C Cartesian gradient
7528         do iii=1,2
7529           do kkk=1,5
7530             do lll=1,3
7531               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7532      &          pizda(1,1))
7533               vv(1)=pizda(1,1)-pizda(2,2)
7534               vv(2)=pizda(1,2)+pizda(2,1)
7535               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7536      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7537      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7538             enddo
7539           enddo
7540         enddo
7541 cd        goto 1112
7542 C Contribution from graph IV
7543 cd1110    continue
7544         call transpose2(EE(1,1,itl),auxmat(1,1))
7545         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7546         vv(1)=pizda(1,1)+pizda(2,2)
7547         vv(2)=pizda(2,1)-pizda(1,2)
7548         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7549      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
7550 C Explicit gradient in virtual-dihedral angles.
7551         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7552      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7553         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7554         vv(1)=pizda(1,1)+pizda(2,2)
7555         vv(2)=pizda(2,1)-pizda(1,2)
7556         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7557      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7558      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7559 C Cartesian gradient
7560         do iii=1,2
7561           do kkk=1,5
7562             do lll=1,3
7563               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7564      &          pizda(1,1))
7565               vv(1)=pizda(1,1)+pizda(2,2)
7566               vv(2)=pizda(2,1)-pizda(1,2)
7567               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7568      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7569      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
7570             enddo
7571           enddo
7572         enddo
7573       else
7574 C Antiparallel orientation
7575 C Contribution from graph III
7576 c        goto 1110
7577         call transpose2(EUg(1,1,j),auxmat(1,1))
7578         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7579         vv(1)=pizda(1,1)-pizda(2,2)
7580         vv(2)=pizda(1,2)+pizda(2,1)
7581         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7582      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7583 C Explicit gradient in virtual-dihedral angles.
7584         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7585      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7586      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7587         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7588         vv(1)=pizda(1,1)-pizda(2,2)
7589         vv(2)=pizda(1,2)+pizda(2,1)
7590         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7591      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7592      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7593         call transpose2(EUgder(1,1,j),auxmat1(1,1))
7594         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7595         vv(1)=pizda(1,1)-pizda(2,2)
7596         vv(2)=pizda(1,2)+pizda(2,1)
7597         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7598      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7599      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7600 C Cartesian gradient
7601         do iii=1,2
7602           do kkk=1,5
7603             do lll=1,3
7604               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7605      &          pizda(1,1))
7606               vv(1)=pizda(1,1)-pizda(2,2)
7607               vv(2)=pizda(1,2)+pizda(2,1)
7608               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7609      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7610      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7611             enddo
7612           enddo
7613         enddo
7614 cd        goto 1112
7615 C Contribution from graph IV
7616 1110    continue
7617         call transpose2(EE(1,1,itj),auxmat(1,1))
7618         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7619         vv(1)=pizda(1,1)+pizda(2,2)
7620         vv(2)=pizda(2,1)-pizda(1,2)
7621         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7622      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
7623 C Explicit gradient in virtual-dihedral angles.
7624         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7625      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7626         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7627         vv(1)=pizda(1,1)+pizda(2,2)
7628         vv(2)=pizda(2,1)-pizda(1,2)
7629         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7630      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7631      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7632 C Cartesian gradient
7633         do iii=1,2
7634           do kkk=1,5
7635             do lll=1,3
7636               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7637      &          pizda(1,1))
7638               vv(1)=pizda(1,1)+pizda(2,2)
7639               vv(2)=pizda(2,1)-pizda(1,2)
7640               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7641      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7642      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
7643             enddo
7644           enddo
7645         enddo
7646       endif
7647 1112  continue
7648       eel5=eello5_1+eello5_2+eello5_3+eello5_4
7649 cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7650 cd        write (2,*) 'ijkl',i,j,k,l
7651 cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7652 cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
7653 cd      endif
7654 cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7655 cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7656 cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7657 cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7658       if (j.lt.nres-1) then
7659         j1=j+1
7660         j2=j-1
7661       else
7662         j1=j-1
7663         j2=j-2
7664       endif
7665       if (l.lt.nres-1) then
7666         l1=l+1
7667         l2=l-1
7668       else
7669         l1=l-1
7670         l2=l-2
7671       endif
7672 cd      eij=1.0d0
7673 cd      ekl=1.0d0
7674 cd      ekont=1.0d0
7675 cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7676 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7677 C        summed up outside the subrouine as for the other subroutines
7678 C        handling long-range interactions. The old code is commented out
7679 C        with "cgrad" to keep track of changes.
7680       do ll=1,3
7681 cgrad        ggg1(ll)=eel5*g_contij(ll,1)
7682 cgrad        ggg2(ll)=eel5*g_contij(ll,2)
7683         gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7684         gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7685 c        write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7686 c     &   "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7687 c     &   derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7688 c     &   derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7689 c        write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7690 c     &   "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7691 c     &   gradcorr5ij,
7692 c     &   k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7693 cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7694 cgrad        ghalf=0.5d0*ggg1(ll)
7695 cd        ghalf=0.0d0
7696         gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7697         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7698         gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7699         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7700         gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7701         gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7702 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7703 cgrad        ghalf=0.5d0*ggg2(ll)
7704 cd        ghalf=0.0d0
7705         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7706         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7707         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7708         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7709         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7710         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7711       enddo
7712 cd      goto 1112
7713 cgrad      do m=i+1,j-1
7714 cgrad        do ll=1,3
7715 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7716 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7717 cgrad        enddo
7718 cgrad      enddo
7719 cgrad      do m=k+1,l-1
7720 cgrad        do ll=1,3
7721 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7722 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7723 cgrad        enddo
7724 cgrad      enddo
7725 c1112  continue
7726 cgrad      do m=i+2,j2
7727 cgrad        do ll=1,3
7728 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7729 cgrad        enddo
7730 cgrad      enddo
7731 cgrad      do m=k+2,l2
7732 cgrad        do ll=1,3
7733 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7734 cgrad        enddo
7735 cgrad      enddo
7736 cd      do iii=1,nres-3
7737 cd        write (2,*) iii,g_corr5_loc(iii)
7738 cd      enddo
7739       eello5=ekont*eel5
7740 cd      write (2,*) 'ekont',ekont
7741 cd      write (iout,*) 'eello5',ekont*eel5
7742       return
7743       end
7744 c--------------------------------------------------------------------------
7745       double precision function eello6(i,j,k,l,jj,kk)
7746       implicit real*8 (a-h,o-z)
7747       include 'DIMENSIONS'
7748       include 'COMMON.IOUNITS'
7749       include 'COMMON.CHAIN'
7750       include 'COMMON.DERIV'
7751       include 'COMMON.INTERACT'
7752       include 'COMMON.CONTACTS'
7753       include 'COMMON.TORSION'
7754       include 'COMMON.VAR'
7755       include 'COMMON.GEO'
7756       include 'COMMON.FFIELD'
7757       double precision ggg1(3),ggg2(3)
7758 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7759 cd        eello6=0.0d0
7760 cd        return
7761 cd      endif
7762 cd      write (iout,*)
7763 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
7764 cd     &   ' and',k,l
7765       eello6_1=0.0d0
7766       eello6_2=0.0d0
7767       eello6_3=0.0d0
7768       eello6_4=0.0d0
7769       eello6_5=0.0d0
7770       eello6_6=0.0d0
7771 cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7772 cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7773       do iii=1,2
7774         do kkk=1,5
7775           do lll=1,3
7776             derx(lll,kkk,iii)=0.0d0
7777           enddo
7778         enddo
7779       enddo
7780 cd      eij=facont_hb(jj,i)
7781 cd      ekl=facont_hb(kk,k)
7782 cd      ekont=eij*ekl
7783 cd      eij=1.0d0
7784 cd      ekl=1.0d0
7785 cd      ekont=1.0d0
7786       if (l.eq.j+1) then
7787         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7788         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7789         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7790         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7791         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
7792         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
7793       else
7794         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7795         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
7796         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
7797         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7798         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
7799           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7800         else
7801           eello6_5=0.0d0
7802         endif
7803         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
7804       endif
7805 C If turn contributions are considered, they will be handled separately.
7806       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
7807 cd      write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
7808 cd      write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
7809 cd      write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
7810 cd      write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
7811 cd      write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
7812 cd      write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
7813 cd      goto 1112
7814       if (j.lt.nres-1) then
7815         j1=j+1
7816         j2=j-1
7817       else
7818         j1=j-1
7819         j2=j-2
7820       endif
7821       if (l.lt.nres-1) then
7822         l1=l+1
7823         l2=l-1
7824       else
7825         l1=l-1
7826         l2=l-2
7827       endif
7828       do ll=1,3
7829 cgrad        ggg1(ll)=eel6*g_contij(ll,1)
7830 cgrad        ggg2(ll)=eel6*g_contij(ll,2)
7831 cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
7832 cgrad        ghalf=0.5d0*ggg1(ll)
7833 cd        ghalf=0.0d0
7834         gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
7835         gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
7836         gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
7837         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
7838         gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
7839         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
7840         gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
7841         gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
7842 cgrad        ghalf=0.5d0*ggg2(ll)
7843 cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
7844 cd        ghalf=0.0d0
7845         gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
7846         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
7847         gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
7848         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
7849         gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
7850         gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
7851       enddo
7852 cd      goto 1112
7853 cgrad      do m=i+1,j-1
7854 cgrad        do ll=1,3
7855 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
7856 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
7857 cgrad        enddo
7858 cgrad      enddo
7859 cgrad      do m=k+1,l-1
7860 cgrad        do ll=1,3
7861 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
7862 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
7863 cgrad        enddo
7864 cgrad      enddo
7865 cgrad1112  continue
7866 cgrad      do m=i+2,j2
7867 cgrad        do ll=1,3
7868 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
7869 cgrad        enddo
7870 cgrad      enddo
7871 cgrad      do m=k+2,l2
7872 cgrad        do ll=1,3
7873 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
7874 cgrad        enddo
7875 cgrad      enddo
7876 cd      do iii=1,nres-3
7877 cd        write (2,*) iii,g_corr6_loc(iii)
7878 cd      enddo
7879       eello6=ekont*eel6
7880 cd      write (2,*) 'ekont',ekont
7881 cd      write (iout,*) 'eello6',ekont*eel6
7882       return
7883       end
7884 c--------------------------------------------------------------------------
7885       double precision function eello6_graph1(i,j,k,l,imat,swap)
7886       implicit real*8 (a-h,o-z)
7887       include 'DIMENSIONS'
7888       include 'COMMON.IOUNITS'
7889       include 'COMMON.CHAIN'
7890       include 'COMMON.DERIV'
7891       include 'COMMON.INTERACT'
7892       include 'COMMON.CONTACTS'
7893       include 'COMMON.TORSION'
7894       include 'COMMON.VAR'
7895       include 'COMMON.GEO'
7896       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
7897       logical swap
7898       logical lprn
7899       common /kutas/ lprn
7900 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7901 C                                                                              C
7902 C      Parallel       Antiparallel                                             C
7903 C                                                                              C
7904 C          o             o                                                     C
7905 C         /l\           /j\                                                    C
7906 C        /   \         /   \                                                   C
7907 C       /| o |         | o |\                                                  C
7908 C     \ j|/k\|  /   \  |/k\|l /                                                C
7909 C      \ /   \ /     \ /   \ /                                                 C
7910 C       o     o       o     o                                                  C
7911 C       i             i                                                        C
7912 C                                                                              C
7913 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7914       itk=itortyp(itype(k))
7915       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
7916       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
7917       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
7918       call transpose2(EUgC(1,1,k),auxmat(1,1))
7919       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
7920       vv1(1)=pizda1(1,1)-pizda1(2,2)
7921       vv1(2)=pizda1(1,2)+pizda1(2,1)
7922       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
7923       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
7924       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
7925       s5=scalar2(vv(1),Dtobr2(1,i))
7926 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
7927       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
7928       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
7929      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
7930      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
7931      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
7932      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
7933      & +scalar2(vv(1),Dtobr2der(1,i)))
7934       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
7935       vv1(1)=pizda1(1,1)-pizda1(2,2)
7936       vv1(2)=pizda1(1,2)+pizda1(2,1)
7937       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
7938       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
7939       if (l.eq.j+1) then
7940         g_corr6_loc(l-1)=g_corr6_loc(l-1)
7941      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
7942      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
7943      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
7944      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
7945       else
7946         g_corr6_loc(j-1)=g_corr6_loc(j-1)
7947      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
7948      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
7949      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
7950      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
7951       endif
7952       call transpose2(EUgCder(1,1,k),auxmat(1,1))
7953       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
7954       vv1(1)=pizda1(1,1)-pizda1(2,2)
7955       vv1(2)=pizda1(1,2)+pizda1(2,1)
7956       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
7957      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
7958      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
7959      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
7960       do iii=1,2
7961         if (swap) then
7962           ind=3-iii
7963         else
7964           ind=iii
7965         endif
7966         do kkk=1,5
7967           do lll=1,3
7968             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
7969             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
7970             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
7971             call transpose2(EUgC(1,1,k),auxmat(1,1))
7972             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
7973      &        pizda1(1,1))
7974             vv1(1)=pizda1(1,1)-pizda1(2,2)
7975             vv1(2)=pizda1(1,2)+pizda1(2,1)
7976             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
7977             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
7978      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
7979             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
7980      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
7981             s5=scalar2(vv(1),Dtobr2(1,i))
7982             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
7983           enddo
7984         enddo
7985       enddo
7986       return
7987       end
7988 c----------------------------------------------------------------------------
7989       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
7990       implicit real*8 (a-h,o-z)
7991       include 'DIMENSIONS'
7992       include 'COMMON.IOUNITS'
7993       include 'COMMON.CHAIN'
7994       include 'COMMON.DERIV'
7995       include 'COMMON.INTERACT'
7996       include 'COMMON.CONTACTS'
7997       include 'COMMON.TORSION'
7998       include 'COMMON.VAR'
7999       include 'COMMON.GEO'
8000       logical swap
8001       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8002      & auxvec1(2),auxvec2(1),auxmat1(2,2)
8003       logical lprn
8004       common /kutas/ lprn
8005 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8006 C                                                                              C
8007 C      Parallel       Antiparallel                                             C
8008 C                                                                              C
8009 C          o             o                                                     C
8010 C     \   /l\           /j\   /                                                C
8011 C      \ /   \         /   \ /                                                 C
8012 C       o| o |         | o |o                                                  C
8013 C     \ j|/k\|      \  |/k\|l                                                  C
8014 C      \ /   \       \ /   \                                                   C
8015 C       o             o                                                        C
8016 C       i             i                                                        C
8017 C                                                                              C
8018 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8019 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8020 C AL 7/4/01 s1 would occur in the sixth-order moment,
8021 C           but not in a cluster cumulant
8022 #ifdef MOMENT
8023       s1=dip(1,jj,i)*dip(1,kk,k)
8024 #endif
8025       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8026       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8027       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8028       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8029       call transpose2(EUg(1,1,k),auxmat(1,1))
8030       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8031       vv(1)=pizda(1,1)-pizda(2,2)
8032       vv(2)=pizda(1,2)+pizda(2,1)
8033       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8034 cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8035 #ifdef MOMENT
8036       eello6_graph2=-(s1+s2+s3+s4)
8037 #else
8038       eello6_graph2=-(s2+s3+s4)
8039 #endif
8040 c      eello6_graph2=-s3
8041 C Derivatives in gamma(i-1)
8042       if (i.gt.1) then
8043 #ifdef MOMENT
8044         s1=dipderg(1,jj,i)*dip(1,kk,k)
8045 #endif
8046         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8047         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8048         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8049         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8050 #ifdef MOMENT
8051         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8052 #else
8053         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8054 #endif
8055 c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8056       endif
8057 C Derivatives in gamma(k-1)
8058 #ifdef MOMENT
8059       s1=dip(1,jj,i)*dipderg(1,kk,k)
8060 #endif
8061       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8062       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8063       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8064       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8065       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8066       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8067       vv(1)=pizda(1,1)-pizda(2,2)
8068       vv(2)=pizda(1,2)+pizda(2,1)
8069       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8070 #ifdef MOMENT
8071       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8072 #else
8073       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8074 #endif
8075 c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8076 C Derivatives in gamma(j-1) or gamma(l-1)
8077       if (j.gt.1) then
8078 #ifdef MOMENT
8079         s1=dipderg(3,jj,i)*dip(1,kk,k)
8080 #endif
8081         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8082         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8083         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8084         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8085         vv(1)=pizda(1,1)-pizda(2,2)
8086         vv(2)=pizda(1,2)+pizda(2,1)
8087         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8088 #ifdef MOMENT
8089         if (swap) then
8090           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8091         else
8092           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8093         endif
8094 #endif
8095         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8096 c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8097       endif
8098 C Derivatives in gamma(l-1) or gamma(j-1)
8099       if (l.gt.1) then
8100 #ifdef MOMENT
8101         s1=dip(1,jj,i)*dipderg(3,kk,k)
8102 #endif
8103         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8104         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8105         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8106         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8107         call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8108         vv(1)=pizda(1,1)-pizda(2,2)
8109         vv(2)=pizda(1,2)+pizda(2,1)
8110         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8111 #ifdef MOMENT
8112         if (swap) then
8113           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8114         else
8115           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8116         endif
8117 #endif
8118         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8119 c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8120       endif
8121 C Cartesian derivatives.
8122       if (lprn) then
8123         write (2,*) 'In eello6_graph2'
8124         do iii=1,2
8125           write (2,*) 'iii=',iii
8126           do kkk=1,5
8127             write (2,*) 'kkk=',kkk
8128             do jjj=1,2
8129               write (2,'(3(2f10.5),5x)')
8130      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8131             enddo
8132           enddo
8133         enddo
8134       endif
8135       do iii=1,2
8136         do kkk=1,5
8137           do lll=1,3
8138 #ifdef MOMENT
8139             if (iii.eq.1) then
8140               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8141             else
8142               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8143             endif
8144 #endif
8145             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8146      &        auxvec(1))
8147             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8148             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8149      &        auxvec(1))
8150             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8151             call transpose2(EUg(1,1,k),auxmat(1,1))
8152             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8153      &        pizda(1,1))
8154             vv(1)=pizda(1,1)-pizda(2,2)
8155             vv(2)=pizda(1,2)+pizda(2,1)
8156             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8157 cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8158 #ifdef MOMENT
8159             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8160 #else
8161             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8162 #endif
8163             if (swap) then
8164               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8165             else
8166               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8167             endif
8168           enddo
8169         enddo
8170       enddo
8171       return
8172       end
8173 c----------------------------------------------------------------------------
8174       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8175       implicit real*8 (a-h,o-z)
8176       include 'DIMENSIONS'
8177       include 'COMMON.IOUNITS'
8178       include 'COMMON.CHAIN'
8179       include 'COMMON.DERIV'
8180       include 'COMMON.INTERACT'
8181       include 'COMMON.CONTACTS'
8182       include 'COMMON.TORSION'
8183       include 'COMMON.VAR'
8184       include 'COMMON.GEO'
8185       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8186       logical swap
8187 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8188 C                                                                              C
8189 C      Parallel       Antiparallel                                             C
8190 C                                                                              C
8191 C          o             o                                                     C
8192 C         /l\   /   \   /j\                                                    C
8193 C        /   \ /     \ /   \                                                   C
8194 C       /| o |o       o| o |\                                                  C
8195 C       j|/k\|  /      |/k\|l /                                                C
8196 C        /   \ /       /   \ /                                                 C
8197 C       /     o       /     o                                                  C
8198 C       i             i                                                        C
8199 C                                                                              C
8200 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8201 C
8202 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8203 C           energy moment and not to the cluster cumulant.
8204       iti=itortyp(itype(i))
8205       if (j.lt.nres-1) then
8206         itj1=itortyp(itype(j+1))
8207       else
8208         itj1=ntortyp+1
8209       endif
8210       itk=itortyp(itype(k))
8211       itk1=itortyp(itype(k+1))
8212       if (l.lt.nres-1) then
8213         itl1=itortyp(itype(l+1))
8214       else
8215         itl1=ntortyp+1
8216       endif
8217 #ifdef MOMENT
8218       s1=dip(4,jj,i)*dip(4,kk,k)
8219 #endif
8220       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8221       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8222       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8223       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8224       call transpose2(EE(1,1,itk),auxmat(1,1))
8225       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8226       vv(1)=pizda(1,1)+pizda(2,2)
8227       vv(2)=pizda(2,1)-pizda(1,2)
8228       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8229 cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8230 cd     & "sum",-(s2+s3+s4)
8231 #ifdef MOMENT
8232       eello6_graph3=-(s1+s2+s3+s4)
8233 #else
8234       eello6_graph3=-(s2+s3+s4)
8235 #endif
8236 c      eello6_graph3=-s4
8237 C Derivatives in gamma(k-1)
8238       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8239       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8240       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8241       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8242 C Derivatives in gamma(l-1)
8243       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8244       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8245       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8246       vv(1)=pizda(1,1)+pizda(2,2)
8247       vv(2)=pizda(2,1)-pizda(1,2)
8248       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8249       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8250 C Cartesian derivatives.
8251       do iii=1,2
8252         do kkk=1,5
8253           do lll=1,3
8254 #ifdef MOMENT
8255             if (iii.eq.1) then
8256               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8257             else
8258               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8259             endif
8260 #endif
8261             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8262      &        auxvec(1))
8263             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8264             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8265      &        auxvec(1))
8266             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8267             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8268      &        pizda(1,1))
8269             vv(1)=pizda(1,1)+pizda(2,2)
8270             vv(2)=pizda(2,1)-pizda(1,2)
8271             s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8272 #ifdef MOMENT
8273             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8274 #else
8275             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8276 #endif
8277             if (swap) then
8278               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8279             else
8280               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8281             endif
8282 c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8283           enddo
8284         enddo
8285       enddo
8286       return
8287       end
8288 c----------------------------------------------------------------------------
8289       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8290       implicit real*8 (a-h,o-z)
8291       include 'DIMENSIONS'
8292       include 'COMMON.IOUNITS'
8293       include 'COMMON.CHAIN'
8294       include 'COMMON.DERIV'
8295       include 'COMMON.INTERACT'
8296       include 'COMMON.CONTACTS'
8297       include 'COMMON.TORSION'
8298       include 'COMMON.VAR'
8299       include 'COMMON.GEO'
8300       include 'COMMON.FFIELD'
8301       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8302      & auxvec1(2),auxmat1(2,2)
8303       logical swap
8304 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8305 C                                                                              C
8306 C      Parallel       Antiparallel                                             C
8307 C                                                                              C
8308 C          o             o                                                     C
8309 C         /l\   /   \   /j\                                                    C
8310 C        /   \ /     \ /   \                                                   C
8311 C       /| o |o       o| o |\                                                  C
8312 C     \ j|/k\|      \  |/k\|l                                                  C
8313 C      \ /   \       \ /   \                                                   C
8314 C       o     \       o     \                                                  C
8315 C       i             i                                                        C
8316 C                                                                              C
8317 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8318 C
8319 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8320 C           energy moment and not to the cluster cumulant.
8321 cd      write (2,*) 'eello_graph4: wturn6',wturn6
8322       iti=itortyp(itype(i))
8323       itj=itortyp(itype(j))
8324       if (j.lt.nres-1) then
8325         itj1=itortyp(itype(j+1))
8326       else
8327         itj1=ntortyp+1
8328       endif
8329       itk=itortyp(itype(k))
8330       if (k.lt.nres-1) then
8331         itk1=itortyp(itype(k+1))
8332       else
8333         itk1=ntortyp+1
8334       endif
8335       itl=itortyp(itype(l))
8336       if (l.lt.nres-1) then
8337         itl1=itortyp(itype(l+1))
8338       else
8339         itl1=ntortyp+1
8340       endif
8341 cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8342 cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8343 cd     & ' itl',itl,' itl1',itl1
8344 #ifdef MOMENT
8345       if (imat.eq.1) then
8346         s1=dip(3,jj,i)*dip(3,kk,k)
8347       else
8348         s1=dip(2,jj,j)*dip(2,kk,l)
8349       endif
8350 #endif
8351       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8352       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8353       if (j.eq.l+1) then
8354         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8355         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8356       else
8357         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8358         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8359       endif
8360       call transpose2(EUg(1,1,k),auxmat(1,1))
8361       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8362       vv(1)=pizda(1,1)-pizda(2,2)
8363       vv(2)=pizda(2,1)+pizda(1,2)
8364       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8365 cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8366 #ifdef MOMENT
8367       eello6_graph4=-(s1+s2+s3+s4)
8368 #else
8369       eello6_graph4=-(s2+s3+s4)
8370 #endif
8371 C Derivatives in gamma(i-1)
8372       if (i.gt.1) then
8373 #ifdef MOMENT
8374         if (imat.eq.1) then
8375           s1=dipderg(2,jj,i)*dip(3,kk,k)
8376         else
8377           s1=dipderg(4,jj,j)*dip(2,kk,l)
8378         endif
8379 #endif
8380         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8381         if (j.eq.l+1) then
8382           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8383           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8384         else
8385           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8386           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8387         endif
8388         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8389         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8390 cd          write (2,*) 'turn6 derivatives'
8391 #ifdef MOMENT
8392           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8393 #else
8394           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8395 #endif
8396         else
8397 #ifdef MOMENT
8398           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8399 #else
8400           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8401 #endif
8402         endif
8403       endif
8404 C Derivatives in gamma(k-1)
8405 #ifdef MOMENT
8406       if (imat.eq.1) then
8407         s1=dip(3,jj,i)*dipderg(2,kk,k)
8408       else
8409         s1=dip(2,jj,j)*dipderg(4,kk,l)
8410       endif
8411 #endif
8412       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8413       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8414       if (j.eq.l+1) then
8415         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8416         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8417       else
8418         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8419         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8420       endif
8421       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8422       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8423       vv(1)=pizda(1,1)-pizda(2,2)
8424       vv(2)=pizda(2,1)+pizda(1,2)
8425       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8426       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8427 #ifdef MOMENT
8428         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8429 #else
8430         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8431 #endif
8432       else
8433 #ifdef MOMENT
8434         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8435 #else
8436         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8437 #endif
8438       endif
8439 C Derivatives in gamma(j-1) or gamma(l-1)
8440       if (l.eq.j+1 .and. l.gt.1) then
8441         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8442         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8443         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8444         vv(1)=pizda(1,1)-pizda(2,2)
8445         vv(2)=pizda(2,1)+pizda(1,2)
8446         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8447         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8448       else if (j.gt.1) then
8449         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8450         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8451         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8452         vv(1)=pizda(1,1)-pizda(2,2)
8453         vv(2)=pizda(2,1)+pizda(1,2)
8454         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8455         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8456           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8457         else
8458           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8459         endif
8460       endif
8461 C Cartesian derivatives.
8462       do iii=1,2
8463         do kkk=1,5
8464           do lll=1,3
8465 #ifdef MOMENT
8466             if (iii.eq.1) then
8467               if (imat.eq.1) then
8468                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8469               else
8470                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8471               endif
8472             else
8473               if (imat.eq.1) then
8474                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8475               else
8476                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8477               endif
8478             endif
8479 #endif
8480             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8481      &        auxvec(1))
8482             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8483             if (j.eq.l+1) then
8484               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8485      &          b1(1,itj1),auxvec(1))
8486               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8487             else
8488               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8489      &          b1(1,itl1),auxvec(1))
8490               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8491             endif
8492             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8493      &        pizda(1,1))
8494             vv(1)=pizda(1,1)-pizda(2,2)
8495             vv(2)=pizda(2,1)+pizda(1,2)
8496             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8497             if (swap) then
8498               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8499 #ifdef MOMENT
8500                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8501      &             -(s1+s2+s4)
8502 #else
8503                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8504      &             -(s2+s4)
8505 #endif
8506                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8507               else
8508 #ifdef MOMENT
8509                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8510 #else
8511                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8512 #endif
8513                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8514               endif
8515             else
8516 #ifdef MOMENT
8517               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8518 #else
8519               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8520 #endif
8521               if (l.eq.j+1) then
8522                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8523               else
8524                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8525               endif
8526             endif
8527           enddo
8528         enddo
8529       enddo
8530       return
8531       end
8532 c----------------------------------------------------------------------------
8533       double precision function eello_turn6(i,jj,kk)
8534       implicit real*8 (a-h,o-z)
8535       include 'DIMENSIONS'
8536       include 'COMMON.IOUNITS'
8537       include 'COMMON.CHAIN'
8538       include 'COMMON.DERIV'
8539       include 'COMMON.INTERACT'
8540       include 'COMMON.CONTACTS'
8541       include 'COMMON.TORSION'
8542       include 'COMMON.VAR'
8543       include 'COMMON.GEO'
8544       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8545      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8546      &  ggg1(3),ggg2(3)
8547       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8548      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8549 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8550 C           the respective energy moment and not to the cluster cumulant.
8551       s1=0.0d0
8552       s8=0.0d0
8553       s13=0.0d0
8554 c
8555       eello_turn6=0.0d0
8556       j=i+4
8557       k=i+1
8558       l=i+3
8559       iti=itortyp(itype(i))
8560       itk=itortyp(itype(k))
8561       itk1=itortyp(itype(k+1))
8562       itl=itortyp(itype(l))
8563       itj=itortyp(itype(j))
8564 cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8565 cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
8566 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8567 cd        eello6=0.0d0
8568 cd        return
8569 cd      endif
8570 cd      write (iout,*)
8571 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
8572 cd     &   ' and',k,l
8573 cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
8574       do iii=1,2
8575         do kkk=1,5
8576           do lll=1,3
8577             derx_turn(lll,kkk,iii)=0.0d0
8578           enddo
8579         enddo
8580       enddo
8581 cd      eij=1.0d0
8582 cd      ekl=1.0d0
8583 cd      ekont=1.0d0
8584       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8585 cd      eello6_5=0.0d0
8586 cd      write (2,*) 'eello6_5',eello6_5
8587 #ifdef MOMENT
8588       call transpose2(AEA(1,1,1),auxmat(1,1))
8589       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8590       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8591       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8592 #endif
8593       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8594       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8595       s2 = scalar2(b1(1,itk),vtemp1(1))
8596 #ifdef MOMENT
8597       call transpose2(AEA(1,1,2),atemp(1,1))
8598       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8599       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8600       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8601 #endif
8602       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8603       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8604       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8605 #ifdef MOMENT
8606       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8607       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8608       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8609       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8610       ss13 = scalar2(b1(1,itk),vtemp4(1))
8611       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8612 #endif
8613 c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8614 c      s1=0.0d0
8615 c      s2=0.0d0
8616 c      s8=0.0d0
8617 c      s12=0.0d0
8618 c      s13=0.0d0
8619       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8620 C Derivatives in gamma(i+2)
8621       s1d =0.0d0
8622       s8d =0.0d0
8623 #ifdef MOMENT
8624       call transpose2(AEA(1,1,1),auxmatd(1,1))
8625       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8626       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8627       call transpose2(AEAderg(1,1,2),atempd(1,1))
8628       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8629       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8630 #endif
8631       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8632       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8633       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8634 c      s1d=0.0d0
8635 c      s2d=0.0d0
8636 c      s8d=0.0d0
8637 c      s12d=0.0d0
8638 c      s13d=0.0d0
8639       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8640 C Derivatives in gamma(i+3)
8641 #ifdef MOMENT
8642       call transpose2(AEA(1,1,1),auxmatd(1,1))
8643       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8644       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8645       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8646 #endif
8647       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8648       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8649       s2d = scalar2(b1(1,itk),vtemp1d(1))
8650 #ifdef MOMENT
8651       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8652       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8653 #endif
8654       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8655 #ifdef MOMENT
8656       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8657       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8658       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8659 #endif
8660 c      s1d=0.0d0
8661 c      s2d=0.0d0
8662 c      s8d=0.0d0
8663 c      s12d=0.0d0
8664 c      s13d=0.0d0
8665 #ifdef MOMENT
8666       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8667      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8668 #else
8669       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8670      &               -0.5d0*ekont*(s2d+s12d)
8671 #endif
8672 C Derivatives in gamma(i+4)
8673       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8674       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8675       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8676 #ifdef MOMENT
8677       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8678       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8679       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8680 #endif
8681 c      s1d=0.0d0
8682 c      s2d=0.0d0
8683 c      s8d=0.0d0
8684 C      s12d=0.0d0
8685 c      s13d=0.0d0
8686 #ifdef MOMENT
8687       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8688 #else
8689       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8690 #endif
8691 C Derivatives in gamma(i+5)
8692 #ifdef MOMENT
8693       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8694       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8695       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8696 #endif
8697       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8698       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8699       s2d = scalar2(b1(1,itk),vtemp1d(1))
8700 #ifdef MOMENT
8701       call transpose2(AEA(1,1,2),atempd(1,1))
8702       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8703       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8704 #endif
8705       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8706       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8707 #ifdef MOMENT
8708       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8709       ss13d = scalar2(b1(1,itk),vtemp4d(1))
8710       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8711 #endif
8712 c      s1d=0.0d0
8713 c      s2d=0.0d0
8714 c      s8d=0.0d0
8715 c      s12d=0.0d0
8716 c      s13d=0.0d0
8717 #ifdef MOMENT
8718       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8719      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8720 #else
8721       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8722      &               -0.5d0*ekont*(s2d+s12d)
8723 #endif
8724 C Cartesian derivatives
8725       do iii=1,2
8726         do kkk=1,5
8727           do lll=1,3
8728 #ifdef MOMENT
8729             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8730             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8731             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8732 #endif
8733             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8734             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8735      &          vtemp1d(1))
8736             s2d = scalar2(b1(1,itk),vtemp1d(1))
8737 #ifdef MOMENT
8738             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8739             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8740             s8d = -(atempd(1,1)+atempd(2,2))*
8741      &           scalar2(cc(1,1,itl),vtemp2(1))
8742 #endif
8743             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8744      &           auxmatd(1,1))
8745             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8746             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8747 c      s1d=0.0d0
8748 c      s2d=0.0d0
8749 c      s8d=0.0d0
8750 c      s12d=0.0d0
8751 c      s13d=0.0d0
8752 #ifdef MOMENT
8753             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8754      &        - 0.5d0*(s1d+s2d)
8755 #else
8756             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8757      &        - 0.5d0*s2d
8758 #endif
8759 #ifdef MOMENT
8760             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8761      &        - 0.5d0*(s8d+s12d)
8762 #else
8763             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8764      &        - 0.5d0*s12d
8765 #endif
8766           enddo
8767         enddo
8768       enddo
8769 #ifdef MOMENT
8770       do kkk=1,5
8771         do lll=1,3
8772           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8773      &      achuj_tempd(1,1))
8774           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8775           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8776           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8777           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8778           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8779      &      vtemp4d(1))
8780           ss13d = scalar2(b1(1,itk),vtemp4d(1))
8781           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8782           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8783         enddo
8784       enddo
8785 #endif
8786 cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8787 cd     &  16*eel_turn6_num
8788 cd      goto 1112
8789       if (j.lt.nres-1) then
8790         j1=j+1
8791         j2=j-1
8792       else
8793         j1=j-1
8794         j2=j-2
8795       endif
8796       if (l.lt.nres-1) then
8797         l1=l+1
8798         l2=l-1
8799       else
8800         l1=l-1
8801         l2=l-2
8802       endif
8803       do ll=1,3
8804 cgrad        ggg1(ll)=eel_turn6*g_contij(ll,1)
8805 cgrad        ggg2(ll)=eel_turn6*g_contij(ll,2)
8806 cgrad        ghalf=0.5d0*ggg1(ll)
8807 cd        ghalf=0.0d0
8808         gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
8809         gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
8810         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
8811      &    +ekont*derx_turn(ll,2,1)
8812         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
8813         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
8814      &    +ekont*derx_turn(ll,4,1)
8815         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
8816         gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
8817         gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
8818 cgrad        ghalf=0.5d0*ggg2(ll)
8819 cd        ghalf=0.0d0
8820         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
8821      &    +ekont*derx_turn(ll,2,2)
8822         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
8823         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
8824      &    +ekont*derx_turn(ll,4,2)
8825         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
8826         gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
8827         gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
8828       enddo
8829 cd      goto 1112
8830 cgrad      do m=i+1,j-1
8831 cgrad        do ll=1,3
8832 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
8833 cgrad        enddo
8834 cgrad      enddo
8835 cgrad      do m=k+1,l-1
8836 cgrad        do ll=1,3
8837 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
8838 cgrad        enddo
8839 cgrad      enddo
8840 cgrad1112  continue
8841 cgrad      do m=i+2,j2
8842 cgrad        do ll=1,3
8843 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
8844 cgrad        enddo
8845 cgrad      enddo
8846 cgrad      do m=k+2,l2
8847 cgrad        do ll=1,3
8848 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
8849 cgrad        enddo
8850 cgrad      enddo
8851 cd      do iii=1,nres-3
8852 cd        write (2,*) iii,g_corr6_loc(iii)
8853 cd      enddo
8854       eello_turn6=ekont*eel_turn6
8855 cd      write (2,*) 'ekont',ekont
8856 cd      write (2,*) 'eel_turn6',ekont*eel_turn6
8857       return
8858       end
8859
8860 C-----------------------------------------------------------------------------
8861       double precision function scalar(u,v)
8862 !DIR$ INLINEALWAYS scalar
8863 #ifndef OSF
8864 cDEC$ ATTRIBUTES FORCEINLINE::scalar
8865 #endif
8866       implicit none
8867       double precision u(3),v(3)
8868 cd      double precision sc
8869 cd      integer i
8870 cd      sc=0.0d0
8871 cd      do i=1,3
8872 cd        sc=sc+u(i)*v(i)
8873 cd      enddo
8874 cd      scalar=sc
8875
8876       scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
8877       return
8878       end
8879 crc-------------------------------------------------
8880       SUBROUTINE MATVEC2(A1,V1,V2)
8881 !DIR$ INLINEALWAYS MATVEC2
8882 #ifndef OSF
8883 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
8884 #endif
8885       implicit real*8 (a-h,o-z)
8886       include 'DIMENSIONS'
8887       DIMENSION A1(2,2),V1(2),V2(2)
8888 c      DO 1 I=1,2
8889 c        VI=0.0
8890 c        DO 3 K=1,2
8891 c    3     VI=VI+A1(I,K)*V1(K)
8892 c        Vaux(I)=VI
8893 c    1 CONTINUE
8894
8895       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
8896       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
8897
8898       v2(1)=vaux1
8899       v2(2)=vaux2
8900       END
8901 C---------------------------------------
8902       SUBROUTINE MATMAT2(A1,A2,A3)
8903 #ifndef OSF
8904 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
8905 #endif
8906       implicit real*8 (a-h,o-z)
8907       include 'DIMENSIONS'
8908       DIMENSION A1(2,2),A2(2,2),A3(2,2)
8909 c      DIMENSION AI3(2,2)
8910 c        DO  J=1,2
8911 c          A3IJ=0.0
8912 c          DO K=1,2
8913 c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
8914 c          enddo
8915 c          A3(I,J)=A3IJ
8916 c       enddo
8917 c      enddo
8918
8919       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
8920       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
8921       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
8922       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
8923
8924       A3(1,1)=AI3_11
8925       A3(2,1)=AI3_21
8926       A3(1,2)=AI3_12
8927       A3(2,2)=AI3_22
8928       END
8929
8930 c-------------------------------------------------------------------------
8931       double precision function scalar2(u,v)
8932 !DIR$ INLINEALWAYS scalar2
8933       implicit none
8934       double precision u(2),v(2)
8935       double precision sc
8936       integer i
8937       scalar2=u(1)*v(1)+u(2)*v(2)
8938       return
8939       end
8940
8941 C-----------------------------------------------------------------------------
8942
8943       subroutine transpose2(a,at)
8944 !DIR$ INLINEALWAYS transpose2
8945 #ifndef OSF
8946 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
8947 #endif
8948       implicit none
8949       double precision a(2,2),at(2,2)
8950       at(1,1)=a(1,1)
8951       at(1,2)=a(2,1)
8952       at(2,1)=a(1,2)
8953       at(2,2)=a(2,2)
8954       return
8955       end
8956 c--------------------------------------------------------------------------
8957       subroutine transpose(n,a,at)
8958       implicit none
8959       integer n,i,j
8960       double precision a(n,n),at(n,n)
8961       do i=1,n
8962         do j=1,n
8963           at(j,i)=a(i,j)
8964         enddo
8965       enddo
8966       return
8967       end
8968 C---------------------------------------------------------------------------
8969       subroutine prodmat3(a1,a2,kk,transp,prod)
8970 !DIR$ INLINEALWAYS prodmat3
8971 #ifndef OSF
8972 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
8973 #endif
8974       implicit none
8975       integer i,j
8976       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
8977       logical transp
8978 crc      double precision auxmat(2,2),prod_(2,2)
8979
8980       if (transp) then
8981 crc        call transpose2(kk(1,1),auxmat(1,1))
8982 crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
8983 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
8984
8985            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
8986      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
8987            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
8988      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
8989            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
8990      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
8991            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
8992      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
8993
8994       else
8995 crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
8996 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
8997
8998            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
8999      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9000            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9001      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9002            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9003      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9004            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9005      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9006
9007       endif
9008 c      call transpose2(a2(1,1),a2t(1,1))
9009
9010 crc      print *,transp
9011 crc      print *,((prod_(i,j),i=1,2),j=1,2)
9012 crc      print *,((prod(i,j),i=1,2),j=1,2)
9013
9014       return
9015       end
9016