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         dethetai=0.0d0
4549         dephii=0.0d0
4550         dephii1=0.0d0
4551         theti2=0.5d0*theta(i)
4552         ityp2=ithetyp(iabs(itype(i-1)))
4553         do k=1,nntheterm
4554           coskt(k)=dcos(k*theti2)
4555           sinkt(k)=dsin(k*theti2)
4556         enddo
4557         if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
4558 #ifdef OSF
4559           phii=phi(i)
4560           if (phii.ne.phii) phii=150.0
4561 #else
4562           phii=phi(i)
4563 #endif
4564           ityp1=ithetyp(iabs(itype(i-2)))
4565           do k=1,nsingle
4566             cosph1(k)=dcos(k*phii)
4567             sinph1(k)=dsin(k*phii)
4568           enddo
4569         else
4570           phii=0.0d0
4571           ityp1=nthetyp+1
4572           do k=1,nsingle
4573             cosph1(k)=0.0d0
4574             sinph1(k)=0.0d0
4575           enddo
4576         endif
4577         if (i.lt.nres .and. itype(i).ne.ntyp1) then
4578 #ifdef OSF
4579           phii1=phi(i+1)
4580           if (phii1.ne.phii1) phii1=150.0
4581           phii1=pinorm(phii1)
4582 #else
4583           phii1=phi(i+1)
4584 #endif
4585           ityp3=ithetyp(iabs(itype(i)))
4586           do k=1,nsingle
4587             cosph2(k)=dcos(k*phii1)
4588             sinph2(k)=dsin(k*phii1)
4589           enddo
4590         else
4591           phii1=0.0d0
4592           ityp3=nthetyp+1
4593           do k=1,nsingle
4594             cosph2(k)=0.0d0
4595             sinph2(k)=0.0d0
4596           enddo
4597         endif
4598         ethetai=aa0thet(ityp1,ityp2,ityp3)
4599         do k=1,ndouble
4600           do l=1,k-1
4601             ccl=cosph1(l)*cosph2(k-l)
4602             ssl=sinph1(l)*sinph2(k-l)
4603             scl=sinph1(l)*cosph2(k-l)
4604             csl=cosph1(l)*sinph2(k-l)
4605             cosph1ph2(l,k)=ccl-ssl
4606             cosph1ph2(k,l)=ccl+ssl
4607             sinph1ph2(l,k)=scl+csl
4608             sinph1ph2(k,l)=scl-csl
4609           enddo
4610         enddo
4611         if (lprn) then
4612         write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4613      &    " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4614         write (iout,*) "coskt and sinkt"
4615         do k=1,nntheterm
4616           write (iout,*) k,coskt(k),sinkt(k)
4617         enddo
4618         endif
4619         do k=1,ntheterm
4620           ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4621           dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4622      &      *coskt(k)
4623           if (lprn)
4624      &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4625      &     " ethetai",ethetai
4626         enddo
4627         if (lprn) then
4628         write (iout,*) "cosph and sinph"
4629         do k=1,nsingle
4630           write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4631         enddo
4632         write (iout,*) "cosph1ph2 and sinph2ph2"
4633         do k=2,ndouble
4634           do l=1,k-1
4635             write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4636      &         sinph1ph2(l,k),sinph1ph2(k,l)
4637           enddo
4638         enddo
4639         write(iout,*) "ethetai",ethetai
4640         endif
4641         do m=1,ntheterm2
4642           do k=1,nsingle
4643             aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4644      &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4645      &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4646      &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4647             ethetai=ethetai+sinkt(m)*aux
4648             dethetai=dethetai+0.5d0*m*aux*coskt(m)
4649             dephii=dephii+k*sinkt(m)*(
4650      &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4651      &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4652             dephii1=dephii1+k*sinkt(m)*(
4653      &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4654      &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4655             if (lprn)
4656      &      write (iout,*) "m",m," k",k," bbthet",
4657      &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4658      &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4659      &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4660      &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4661           enddo
4662         enddo
4663         if (lprn)
4664      &  write(iout,*) "ethetai",ethetai
4665         do m=1,ntheterm3
4666           do k=2,ndouble
4667             do l=1,k-1
4668               aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4669      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4670      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4671      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4672               ethetai=ethetai+sinkt(m)*aux
4673               dethetai=dethetai+0.5d0*m*coskt(m)*aux
4674               dephii=dephii+l*sinkt(m)*(
4675      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4676      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4677      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4678      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4679               dephii1=dephii1+(k-l)*sinkt(m)*(
4680      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4681      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4682      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
4683      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4684               if (lprn) then
4685               write (iout,*) "m",m," k",k," l",l," ffthet",
4686      &            ffthet(l,k,m,ityp1,ityp2,ityp3),
4687      &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4688      &            ggthet(l,k,m,ityp1,ityp2,ityp3),
4689      &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4690               write (iout,*) cosph1ph2(l,k)*sinkt(m),
4691      &            cosph1ph2(k,l)*sinkt(m),
4692      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4693               endif
4694             enddo
4695           enddo
4696         enddo
4697 10      continue
4698         if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4699      &   i,theta(i)*rad2deg,phii*rad2deg,
4700      &   phii1*rad2deg,ethetai
4701         etheta=etheta+ethetai
4702         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4703         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4704         gloc(nphi+i-2,icg)=wang*dethetai
4705       enddo
4706       return
4707       end
4708 #endif
4709 #ifdef CRYST_SC
4710 c-----------------------------------------------------------------------------
4711       subroutine esc(escloc)
4712 C Calculate the local energy of a side chain and its derivatives in the
4713 C corresponding virtual-bond valence angles THETA and the spherical angles
4714 C ALPHA and OMEGA.
4715       implicit real*8 (a-h,o-z)
4716       include 'DIMENSIONS'
4717       include 'COMMON.GEO'
4718       include 'COMMON.LOCAL'
4719       include 'COMMON.VAR'
4720       include 'COMMON.INTERACT'
4721       include 'COMMON.DERIV'
4722       include 'COMMON.CHAIN'
4723       include 'COMMON.IOUNITS'
4724       include 'COMMON.NAMES'
4725       include 'COMMON.FFIELD'
4726       include 'COMMON.CONTROL'
4727       double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4728      &     ddersc0(3),ddummy(3),xtemp(3),temp(3)
4729       common /sccalc/ time11,time12,time112,theti,it,nlobit
4730       delta=0.02d0*pi
4731       escloc=0.0D0
4732 c     write (iout,'(a)') 'ESC'
4733       do i=loc_start,loc_end
4734         it=itype(i)
4735         if (it.eq.ntyp1) cycle
4736         if (it.eq.10) goto 1
4737         nlobit=nlob(iabs(it))
4738 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
4739 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4740         theti=theta(i+1)-pipol
4741         x(1)=dtan(theti)
4742         x(2)=alph(i)
4743         x(3)=omeg(i)
4744
4745         if (x(2).gt.pi-delta) then
4746           xtemp(1)=x(1)
4747           xtemp(2)=pi-delta
4748           xtemp(3)=x(3)
4749           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4750           xtemp(2)=pi
4751           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4752           call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4753      &        escloci,dersc(2))
4754           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4755      &        ddersc0(1),dersc(1))
4756           call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4757      &        ddersc0(3),dersc(3))
4758           xtemp(2)=pi-delta
4759           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4760           xtemp(2)=pi
4761           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4762           call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4763      &            dersc0(2),esclocbi,dersc02)
4764           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4765      &            dersc12,dersc01)
4766           call splinthet(x(2),0.5d0*delta,ss,ssd)
4767           dersc0(1)=dersc01
4768           dersc0(2)=dersc02
4769           dersc0(3)=0.0d0
4770           do k=1,3
4771             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4772           enddo
4773           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4774 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
4775 c    &             esclocbi,ss,ssd
4776           escloci=ss*escloci+(1.0d0-ss)*esclocbi
4777 c         escloci=esclocbi
4778 c         write (iout,*) escloci
4779         else if (x(2).lt.delta) then
4780           xtemp(1)=x(1)
4781           xtemp(2)=delta
4782           xtemp(3)=x(3)
4783           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4784           xtemp(2)=0.0d0
4785           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4786           call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
4787      &        escloci,dersc(2))
4788           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
4789      &        ddersc0(1),dersc(1))
4790           call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
4791      &        ddersc0(3),dersc(3))
4792           xtemp(2)=delta
4793           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4794           xtemp(2)=0.0d0
4795           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4796           call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
4797      &            dersc0(2),esclocbi,dersc02)
4798           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
4799      &            dersc12,dersc01)
4800           dersc0(1)=dersc01
4801           dersc0(2)=dersc02
4802           dersc0(3)=0.0d0
4803           call splinthet(x(2),0.5d0*delta,ss,ssd)
4804           do k=1,3
4805             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4806           enddo
4807           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4808 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
4809 c    &             esclocbi,ss,ssd
4810           escloci=ss*escloci+(1.0d0-ss)*esclocbi
4811 c         write (iout,*) escloci
4812         else
4813           call enesc(x,escloci,dersc,ddummy,.false.)
4814         endif
4815
4816         escloc=escloc+escloci
4817         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4818      &     'escloc',i,escloci
4819 c       write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
4820
4821         gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
4822      &   wscloc*dersc(1)
4823         gloc(ialph(i,1),icg)=wscloc*dersc(2)
4824         gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
4825     1   continue
4826       enddo
4827       return
4828       end
4829 C---------------------------------------------------------------------------
4830       subroutine enesc(x,escloci,dersc,ddersc,mixed)
4831       implicit real*8 (a-h,o-z)
4832       include 'DIMENSIONS'
4833       include 'COMMON.GEO'
4834       include 'COMMON.LOCAL'
4835       include 'COMMON.IOUNITS'
4836       common /sccalc/ time11,time12,time112,theti,it,nlobit
4837       double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
4838       double precision contr(maxlob,-1:1)
4839       logical mixed
4840 c       write (iout,*) 'it=',it,' nlobit=',nlobit
4841         escloc_i=0.0D0
4842         do j=1,3
4843           dersc(j)=0.0D0
4844           if (mixed) ddersc(j)=0.0d0
4845         enddo
4846         x3=x(3)
4847
4848 C Because of periodicity of the dependence of the SC energy in omega we have
4849 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
4850 C To avoid underflows, first compute & store the exponents.
4851
4852         do iii=-1,1
4853
4854           x(3)=x3+iii*dwapi
4855
4856           do j=1,nlobit
4857             do k=1,3
4858               z(k)=x(k)-censc(k,j,it)
4859             enddo
4860             do k=1,3
4861               Axk=0.0D0
4862               do l=1,3
4863                 Axk=Axk+gaussc(l,k,j,it)*z(l)
4864               enddo
4865               Ax(k,j,iii)=Axk
4866             enddo
4867             expfac=0.0D0
4868             do k=1,3
4869               expfac=expfac+Ax(k,j,iii)*z(k)
4870             enddo
4871             contr(j,iii)=expfac
4872           enddo ! j
4873
4874         enddo ! iii
4875
4876         x(3)=x3
4877 C As in the case of ebend, we want to avoid underflows in exponentiation and
4878 C subsequent NaNs and INFs in energy calculation.
4879 C Find the largest exponent
4880         emin=contr(1,-1)
4881         do iii=-1,1
4882           do j=1,nlobit
4883             if (emin.gt.contr(j,iii)) emin=contr(j,iii)
4884           enddo
4885         enddo
4886         emin=0.5D0*emin
4887 cd      print *,'it=',it,' emin=',emin
4888
4889 C Compute the contribution to SC energy and derivatives
4890         do iii=-1,1
4891
4892           do j=1,nlobit
4893 #ifdef OSF
4894             adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin
4895             if(adexp.ne.adexp) adexp=1.0
4896             expfac=dexp(adexp)
4897 #else
4898             expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
4899 #endif
4900 cd          print *,'j=',j,' expfac=',expfac
4901             escloc_i=escloc_i+expfac
4902             do k=1,3
4903               dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
4904             enddo
4905             if (mixed) then
4906               do k=1,3,2
4907                 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
4908      &            +gaussc(k,2,j,it))*expfac
4909               enddo
4910             endif
4911           enddo
4912
4913         enddo ! iii
4914
4915         dersc(1)=dersc(1)/cos(theti)**2
4916         ddersc(1)=ddersc(1)/cos(theti)**2
4917         ddersc(3)=ddersc(3)
4918
4919         escloci=-(dlog(escloc_i)-emin)
4920         do j=1,3
4921           dersc(j)=dersc(j)/escloc_i
4922         enddo
4923         if (mixed) then
4924           do j=1,3,2
4925             ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
4926           enddo
4927         endif
4928       return
4929       end
4930 C------------------------------------------------------------------------------
4931       subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
4932       implicit real*8 (a-h,o-z)
4933       include 'DIMENSIONS'
4934       include 'COMMON.GEO'
4935       include 'COMMON.LOCAL'
4936       include 'COMMON.IOUNITS'
4937       common /sccalc/ time11,time12,time112,theti,it,nlobit
4938       double precision x(3),z(3),Ax(3,maxlob),dersc(3)
4939       double precision contr(maxlob)
4940       logical mixed
4941
4942       escloc_i=0.0D0
4943
4944       do j=1,3
4945         dersc(j)=0.0D0
4946       enddo
4947
4948       do j=1,nlobit
4949         do k=1,2
4950           z(k)=x(k)-censc(k,j,it)
4951         enddo
4952         z(3)=dwapi
4953         do k=1,3
4954           Axk=0.0D0
4955           do l=1,3
4956             Axk=Axk+gaussc(l,k,j,it)*z(l)
4957           enddo
4958           Ax(k,j)=Axk
4959         enddo
4960         expfac=0.0D0
4961         do k=1,3
4962           expfac=expfac+Ax(k,j)*z(k)
4963         enddo
4964         contr(j)=expfac
4965       enddo ! j
4966
4967 C As in the case of ebend, we want to avoid underflows in exponentiation and
4968 C subsequent NaNs and INFs in energy calculation.
4969 C Find the largest exponent
4970       emin=contr(1)
4971       do j=1,nlobit
4972         if (emin.gt.contr(j)) emin=contr(j)
4973       enddo
4974       emin=0.5D0*emin
4975
4976 C Compute the contribution to SC energy and derivatives
4977
4978       dersc12=0.0d0
4979       do j=1,nlobit
4980         expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
4981         escloc_i=escloc_i+expfac
4982         do k=1,2
4983           dersc(k)=dersc(k)+Ax(k,j)*expfac
4984         enddo
4985         if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
4986      &            +gaussc(1,2,j,it))*expfac
4987         dersc(3)=0.0d0
4988       enddo
4989
4990       dersc(1)=dersc(1)/cos(theti)**2
4991       dersc12=dersc12/cos(theti)**2
4992       escloci=-(dlog(escloc_i)-emin)
4993       do j=1,2
4994         dersc(j)=dersc(j)/escloc_i
4995       enddo
4996       if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
4997       return
4998       end
4999 #else
5000 c----------------------------------------------------------------------------------
5001       subroutine esc(escloc)
5002 C Calculate the local energy of a side chain and its derivatives in the
5003 C corresponding virtual-bond valence angles THETA and the spherical angles
5004 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5005 C added by Urszula Kozlowska. 07/11/2007
5006 C
5007       implicit real*8 (a-h,o-z)
5008       include 'DIMENSIONS'
5009       include 'COMMON.GEO'
5010       include 'COMMON.LOCAL'
5011       include 'COMMON.VAR'
5012       include 'COMMON.SCROT'
5013       include 'COMMON.INTERACT'
5014       include 'COMMON.DERIV'
5015       include 'COMMON.CHAIN'
5016       include 'COMMON.IOUNITS'
5017       include 'COMMON.NAMES'
5018       include 'COMMON.FFIELD'
5019       include 'COMMON.CONTROL'
5020       include 'COMMON.VECTORS'
5021       double precision x_prime(3),y_prime(3),z_prime(3)
5022      &    , sumene,dsc_i,dp2_i,x(65),
5023      &     xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5024      &    de_dxx,de_dyy,de_dzz,de_dt
5025       double precision s1_t,s1_6_t,s2_t,s2_6_t
5026       double precision
5027      & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5028      & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5029      & dt_dCi(3),dt_dCi1(3)
5030       common /sccalc/ time11,time12,time112,theti,it,nlobit
5031       delta=0.02d0*pi
5032       escloc=0.0D0
5033       do i=loc_start,loc_end
5034         if (itype(i).eq.ntyp1) cycle
5035         costtab(i+1) =dcos(theta(i+1))
5036         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5037         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5038         sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5039         cosfac2=0.5d0/(1.0d0+costtab(i+1))
5040         cosfac=dsqrt(cosfac2)
5041         sinfac2=0.5d0/(1.0d0-costtab(i+1))
5042         sinfac=dsqrt(sinfac2)
5043         it=itype(i)
5044         if (it.eq.10) goto 1
5045 c
5046 C  Compute the axes of tghe local cartesian coordinates system; store in
5047 c   x_prime, y_prime and z_prime
5048 c
5049         do j=1,3
5050           x_prime(j) = 0.00
5051           y_prime(j) = 0.00
5052           z_prime(j) = 0.00
5053         enddo
5054 C        write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5055 C     &   dc_norm(3,i+nres)
5056         do j = 1,3
5057           x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5058           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5059         enddo
5060         do j = 1,3
5061           z_prime(j) = -uz(j,i-1)
5062         enddo
5063 c       write (2,*) "i",i
5064 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
5065 c       write (2,*) "y_prime",(y_prime(j),j=1,3)
5066 c       write (2,*) "z_prime",(z_prime(j),j=1,3)
5067 c       write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5068 c      & " xy",scalar(x_prime(1),y_prime(1)),
5069 c      & " xz",scalar(x_prime(1),z_prime(1)),
5070 c      & " yy",scalar(y_prime(1),y_prime(1)),
5071 c      & " yz",scalar(y_prime(1),z_prime(1)),
5072 c      & " zz",scalar(z_prime(1),z_prime(1))
5073 c
5074 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5075 C to local coordinate system. Store in xx, yy, zz.
5076 c
5077         xx=0.0d0
5078         yy=0.0d0
5079         zz=0.0d0
5080         do j = 1,3
5081           xx = xx + x_prime(j)*dc_norm(j,i+nres)
5082           yy = yy + y_prime(j)*dc_norm(j,i+nres)
5083           zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres)
5084         enddo
5085
5086         xxtab(i)=xx
5087         yytab(i)=yy
5088         zztab(i)=zz
5089 C
5090 C Compute the energy of the ith side cbain
5091 C
5092 c        write (2,*) "xx",xx," yy",yy," zz",zz
5093         it=iabs(itype(i))
5094         do j = 1,65
5095           x(j) = sc_parmin(j,it)
5096         enddo
5097 #ifdef CHECK_COORD
5098 Cc diagnostics - remove later
5099         xx1 = dcos(alph(2))
5100         yy1 = dsin(alph(2))*dcos(omeg(2))
5101         zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
5102         write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5103      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5104      &    xx1,yy1,zz1
5105 C,"  --- ", xx_w,yy_w,zz_w
5106 c end diagnostics
5107 #endif
5108         sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5109      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5110      &   + x(10)*yy*zz
5111         sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5112      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5113      & + x(20)*yy*zz
5114         sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5115      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5116      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5117      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5118      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5119      &  +x(40)*xx*yy*zz
5120         sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5121      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5122      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5123      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5124      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5125      &  +x(60)*xx*yy*zz
5126         dsc_i   = 0.743d0+x(61)
5127         dp2_i   = 1.9d0+x(62)
5128         dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5129      &          *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5130         dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5131      &          *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5132         s1=(1+x(63))/(0.1d0 + dscp1)
5133         s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5134         s2=(1+x(65))/(0.1d0 + dscp2)
5135         s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5136         sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5137      & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5138 c        write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5139 c     &   sumene4,
5140 c     &   dscp1,dscp2,sumene
5141 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5142         escloc = escloc + sumene
5143 c        write (2,*) "i",i," escloc",sumene,escloc
5144 #ifdef DEBUG
5145 C
5146 C This section to check the numerical derivatives of the energy of ith side
5147 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5148 C #define DEBUG in the code to turn it on.
5149 C
5150         write (2,*) "sumene               =",sumene
5151         aincr=1.0d-7
5152         xxsave=xx
5153         xx=xx+aincr
5154         write (2,*) xx,yy,zz
5155         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5156         de_dxx_num=(sumenep-sumene)/aincr
5157         xx=xxsave
5158         write (2,*) "xx+ sumene from enesc=",sumenep
5159         yysave=yy
5160         yy=yy+aincr
5161         write (2,*) xx,yy,zz
5162         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5163         de_dyy_num=(sumenep-sumene)/aincr
5164         yy=yysave
5165         write (2,*) "yy+ sumene from enesc=",sumenep
5166         zzsave=zz
5167         zz=zz+aincr
5168         write (2,*) xx,yy,zz
5169         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5170         de_dzz_num=(sumenep-sumene)/aincr
5171         zz=zzsave
5172         write (2,*) "zz+ sumene from enesc=",sumenep
5173         costsave=cost2tab(i+1)
5174         sintsave=sint2tab(i+1)
5175         cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5176         sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5177         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5178         de_dt_num=(sumenep-sumene)/aincr
5179         write (2,*) " t+ sumene from enesc=",sumenep
5180         cost2tab(i+1)=costsave
5181         sint2tab(i+1)=sintsave
5182 C End of diagnostics section.
5183 #endif
5184 C
5185 C Compute the gradient of esc
5186 C
5187         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5188         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5189         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5190         pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5191         pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5192         pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5193         pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5194         pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5195         pom1=(sumene3*sint2tab(i+1)+sumene1)
5196      &     *(pom_s1/dscp1+pom_s16*dscp1**4)
5197         pom2=(sumene4*cost2tab(i+1)+sumene2)
5198      &     *(pom_s2/dscp2+pom_s26*dscp2**4)
5199         sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5200         sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5201      &  +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5202      &  +x(40)*yy*zz
5203         sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5204         sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5205      &  +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5206      &  +x(60)*yy*zz
5207         de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5208      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5209      &        +(pom1+pom2)*pom_dx
5210 #ifdef DEBUG
5211         write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5212 #endif
5213 C
5214         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5215         sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5216      &  +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5217      &  +x(40)*xx*zz
5218         sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5219         sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5220      &  +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5221      &  +x(59)*zz**2 +x(60)*xx*zz
5222         de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5223      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5224      &        +(pom1-pom2)*pom_dy
5225 #ifdef DEBUG
5226         write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5227 #endif
5228 C
5229         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5230      &  +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5231      &  +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5232      &  +(x(4) + 2*x(7)*zz+  x(8)*xx + x(10)*yy)*(s1+s1_6)
5233      &  +(x(44)+2*x(47)*zz +x(48)*xx   +x(50)*yy  +3*x(53)*zz**2
5234      &  +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5235      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5236      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
5237 #ifdef DEBUG
5238         write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5239 #endif
5240 C
5241         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5242      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5243      &  +pom1*pom_dt1+pom2*pom_dt2
5244 #ifdef DEBUG
5245         write(2,*), "de_dt = ", de_dt,de_dt_num
5246 #endif
5247 c
5248 C
5249        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5250        cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5251        cosfac2xx=cosfac2*xx
5252        sinfac2yy=sinfac2*yy
5253        do k = 1,3
5254          dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5255      &      vbld_inv(i+1)
5256          dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5257      &      vbld_inv(i)
5258          pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5259          pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5260 c         write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5261 c     &    " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5262 c         write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5263 c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5264          dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5265          dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5266          dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5267          dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5268          dZZ_Ci1(k)=0.0d0
5269          dZZ_Ci(k)=0.0d0
5270          do j=1,3
5271            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5272            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5273          enddo
5274
5275          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5276          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5277          dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5278 c
5279          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5280          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5281        enddo
5282
5283        do k=1,3
5284          dXX_Ctab(k,i)=dXX_Ci(k)
5285          dXX_C1tab(k,i)=dXX_Ci1(k)
5286          dYY_Ctab(k,i)=dYY_Ci(k)
5287          dYY_C1tab(k,i)=dYY_Ci1(k)
5288          dZZ_Ctab(k,i)=dZZ_Ci(k)
5289          dZZ_C1tab(k,i)=dZZ_Ci1(k)
5290          dXX_XYZtab(k,i)=dXX_XYZ(k)
5291          dYY_XYZtab(k,i)=dYY_XYZ(k)
5292          dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5293        enddo
5294
5295        do k = 1,3
5296 c         write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5297 c     &    dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5298 c         write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5299 c     &    dyy_ci(k)," dzz_ci",dzz_ci(k)
5300 c         write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5301 c     &    dt_dci(k)
5302 c         write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5303 c     &    dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5304          gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5305      &    +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5306          gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5307      &    +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5308          gsclocx(k,i)=                 de_dxx*dxx_XYZ(k)
5309      &    +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5310        enddo
5311 c       write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5312 c     &  (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5313
5314 C to check gradient call subroutine check_grad
5315
5316     1 continue
5317       enddo
5318       return
5319       end
5320 c------------------------------------------------------------------------------
5321       double precision function enesc(x,xx,yy,zz,cost2,sint2)
5322       implicit none
5323       double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5324      & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5325       sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5326      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5327      &   + x(10)*yy*zz
5328       sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5329      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5330      & + x(20)*yy*zz
5331       sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5332      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5333      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5334      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5335      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5336      &  +x(40)*xx*yy*zz
5337       sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5338      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5339      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5340      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5341      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5342      &  +x(60)*xx*yy*zz
5343       dsc_i   = 0.743d0+x(61)
5344       dp2_i   = 1.9d0+x(62)
5345       dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5346      &          *(xx*cost2+yy*sint2))
5347       dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5348      &          *(xx*cost2-yy*sint2))
5349       s1=(1+x(63))/(0.1d0 + dscp1)
5350       s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5351       s2=(1+x(65))/(0.1d0 + dscp2)
5352       s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5353       sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5354      & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5355       enesc=sumene
5356       return
5357       end
5358 #endif
5359 c------------------------------------------------------------------------------
5360       subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5361 C
5362 C This procedure calculates two-body contact function g(rij) and its derivative:
5363 C
5364 C           eps0ij                                     !       x < -1
5365 C g(rij) =  esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5)  ! -1 =< x =< 1
5366 C            0                                         !       x > 1
5367 C
5368 C where x=(rij-r0ij)/delta
5369 C
5370 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5371 C
5372       implicit none
5373       double precision rij,r0ij,eps0ij,fcont,fprimcont
5374       double precision x,x2,x4,delta
5375 c     delta=0.02D0*r0ij
5376 c      delta=0.2D0*r0ij
5377       x=(rij-r0ij)/delta
5378       if (x.lt.-1.0D0) then
5379         fcont=eps0ij
5380         fprimcont=0.0D0
5381       else if (x.le.1.0D0) then
5382         x2=x*x
5383         x4=x2*x2
5384         fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5385         fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5386       else
5387         fcont=0.0D0
5388         fprimcont=0.0D0
5389       endif
5390       return
5391       end
5392 c------------------------------------------------------------------------------
5393       subroutine splinthet(theti,delta,ss,ssder)
5394       implicit real*8 (a-h,o-z)
5395       include 'DIMENSIONS'
5396       include 'COMMON.VAR'
5397       include 'COMMON.GEO'
5398       thetup=pi-delta
5399       thetlow=delta
5400       if (theti.gt.pipol) then
5401         call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5402       else
5403         call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5404         ssder=-ssder
5405       endif
5406       return
5407       end
5408 c------------------------------------------------------------------------------
5409       subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5410       implicit none
5411       double precision x,x0,delta,f0,f1,fprim0,f,fprim
5412       double precision ksi,ksi2,ksi3,a1,a2,a3
5413       a1=fprim0*delta/(f1-f0)
5414       a2=3.0d0-2.0d0*a1
5415       a3=a1-2.0d0
5416       ksi=(x-x0)/delta
5417       ksi2=ksi*ksi
5418       ksi3=ksi2*ksi
5419       f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5420       fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5421       return
5422       end
5423 c------------------------------------------------------------------------------
5424       subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5425       implicit none
5426       double precision x,x0,delta,f0x,f1x,fprim0x,fx
5427       double precision ksi,ksi2,ksi3,a1,a2,a3
5428       ksi=(x-x0)/delta
5429       ksi2=ksi*ksi
5430       ksi3=ksi2*ksi
5431       a1=fprim0x*delta
5432       a2=3*(f1x-f0x)-2*fprim0x*delta
5433       a3=fprim0x*delta-2*(f1x-f0x)
5434       fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5435       return
5436       end
5437 C-----------------------------------------------------------------------------
5438 #ifdef CRYST_TOR
5439 C-----------------------------------------------------------------------------
5440       subroutine etor(etors,edihcnstr)
5441       implicit real*8 (a-h,o-z)
5442       include 'DIMENSIONS'
5443       include 'COMMON.VAR'
5444       include 'COMMON.GEO'
5445       include 'COMMON.LOCAL'
5446       include 'COMMON.TORSION'
5447       include 'COMMON.INTERACT'
5448       include 'COMMON.DERIV'
5449       include 'COMMON.CHAIN'
5450       include 'COMMON.NAMES'
5451       include 'COMMON.IOUNITS'
5452       include 'COMMON.FFIELD'
5453       include 'COMMON.TORCNSTR'
5454       include 'COMMON.CONTROL'
5455       logical lprn
5456 C Set lprn=.true. for debugging
5457       lprn=.false.
5458 c      lprn=.true.
5459       etors=0.0D0
5460       do i=iphi_start,iphi_end
5461       etors_ii=0.0D0
5462         if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
5463      &      .or. itype(i).eq.ntyp1) cycle
5464         itori=itortyp(itype(i-2))
5465         itori1=itortyp(itype(i-1))
5466         phii=phi(i)
5467         gloci=0.0D0
5468 C Proline-Proline pair is a special case...
5469         if (itori.eq.3 .and. itori1.eq.3) then
5470           if (phii.gt.-dwapi3) then
5471             cosphi=dcos(3*phii)
5472             fac=1.0D0/(1.0D0-cosphi)
5473             etorsi=v1(1,3,3)*fac
5474             etorsi=etorsi+etorsi
5475             etors=etors+etorsi-v1(1,3,3)
5476             if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5477             gloci=gloci-3*fac*etorsi*dsin(3*phii)
5478           endif
5479           do j=1,3
5480             v1ij=v1(j+1,itori,itori1)
5481             v2ij=v2(j+1,itori,itori1)
5482             cosphi=dcos(j*phii)
5483             sinphi=dsin(j*phii)
5484             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5485             if (energy_dec) etors_ii=etors_ii+
5486      &                              v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5487             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5488           enddo
5489         else
5490           do j=1,nterm_old
5491             v1ij=v1(j,itori,itori1)
5492             v2ij=v2(j,itori,itori1)
5493             cosphi=dcos(j*phii)
5494             sinphi=dsin(j*phii)
5495             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5496             if (energy_dec) etors_ii=etors_ii+
5497      &                  v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5498             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5499           enddo
5500         endif
5501         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5502              'etor',i,etors_ii
5503         if (lprn)
5504      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5505      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5506      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5507         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5508 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5509       enddo
5510 ! 6/20/98 - dihedral angle constraints
5511       edihcnstr=0.0d0
5512       do i=1,ndih_constr
5513         itori=idih_constr(i)
5514         phii=phi(itori)
5515         difi=phii-phi0(i)
5516         if (difi.gt.drange(i)) then
5517           difi=difi-drange(i)
5518           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5519           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5520         else if (difi.lt.-drange(i)) then
5521           difi=difi+drange(i)
5522           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5523           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5524         endif
5525 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5526 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5527       enddo
5528 !      write (iout,*) 'edihcnstr',edihcnstr
5529       return
5530       end
5531 c------------------------------------------------------------------------------
5532       subroutine etor_d(etors_d)
5533       etors_d=0.0d0
5534       return
5535       end
5536 c----------------------------------------------------------------------------
5537 #else
5538       subroutine etor(etors,edihcnstr)
5539       implicit real*8 (a-h,o-z)
5540       include 'DIMENSIONS'
5541       include 'COMMON.VAR'
5542       include 'COMMON.GEO'
5543       include 'COMMON.LOCAL'
5544       include 'COMMON.TORSION'
5545       include 'COMMON.INTERACT'
5546       include 'COMMON.DERIV'
5547       include 'COMMON.CHAIN'
5548       include 'COMMON.NAMES'
5549       include 'COMMON.IOUNITS'
5550       include 'COMMON.FFIELD'
5551       include 'COMMON.TORCNSTR'
5552       include 'COMMON.CONTROL'
5553       logical lprn
5554 C Set lprn=.true. for debugging
5555       lprn=.false.
5556 c     lprn=.true.
5557       etors=0.0D0
5558       do i=iphi_start,iphi_end
5559         if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
5560      &       .or. itype(i).eq.ntyp1) cycle
5561         etors_ii=0.0D0
5562          if (iabs(itype(i)).eq.20) then
5563          iblock=2
5564          else
5565          iblock=1
5566          endif
5567         itori=itortyp(itype(i-2))
5568         itori1=itortyp(itype(i-1))
5569         phii=phi(i)
5570         gloci=0.0D0
5571 C Regular cosine and sine terms
5572         do j=1,nterm(itori,itori1,iblock)
5573           v1ij=v1(j,itori,itori1,iblock)
5574           v2ij=v2(j,itori,itori1,iblock)
5575           cosphi=dcos(j*phii)
5576           sinphi=dsin(j*phii)
5577           etors=etors+v1ij*cosphi+v2ij*sinphi
5578           if (energy_dec) etors_ii=etors_ii+
5579      &                v1ij*cosphi+v2ij*sinphi
5580           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5581         enddo
5582 C Lorentz terms
5583 C                         v1
5584 C  E = SUM ----------------------------------- - v1
5585 C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5586 C
5587         cosphi=dcos(0.5d0*phii)
5588         sinphi=dsin(0.5d0*phii)
5589         do j=1,nlor(itori,itori1,iblock)
5590           vl1ij=vlor1(j,itori,itori1)
5591           vl2ij=vlor2(j,itori,itori1)
5592           vl3ij=vlor3(j,itori,itori1)
5593           pom=vl2ij*cosphi+vl3ij*sinphi
5594           pom1=1.0d0/(pom*pom+1.0d0)
5595           etors=etors+vl1ij*pom1
5596           if (energy_dec) etors_ii=etors_ii+
5597      &                vl1ij*pom1
5598           pom=-pom*pom1*pom1
5599           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5600         enddo
5601 C Subtract the constant term
5602         etors=etors-v0(itori,itori1,iblock)
5603           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5604      &         'etor',i,etors_ii-v0(itori,itori1,iblock)
5605         if (lprn)
5606      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5607      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5608      &  (v1(j,itori,itori1,iblock),j=1,6),
5609      &  (v2(j,itori,itori1,iblock),j=1,6)
5610         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5611 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5612       enddo
5613 ! 6/20/98 - dihedral angle constraints
5614       edihcnstr=0.0d0
5615 c      do i=1,ndih_constr
5616       do i=idihconstr_start,idihconstr_end
5617         itori=idih_constr(i)
5618         phii=phi(itori)
5619         difi=pinorm(phii-phi0(i))
5620         if (difi.gt.drange(i)) then
5621           difi=difi-drange(i)
5622           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5623           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5624         else if (difi.lt.-drange(i)) then
5625           difi=difi+drange(i)
5626           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5627           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5628         else
5629           difi=0.0
5630         endif
5631 cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5632 cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
5633 cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5634       enddo
5635 cd       write (iout,*) 'edihcnstr',edihcnstr
5636       return
5637       end
5638 c----------------------------------------------------------------------------
5639       subroutine etor_d(etors_d)
5640 C 6/23/01 Compute double torsional energy
5641       implicit real*8 (a-h,o-z)
5642       include 'DIMENSIONS'
5643       include 'COMMON.VAR'
5644       include 'COMMON.GEO'
5645       include 'COMMON.LOCAL'
5646       include 'COMMON.TORSION'
5647       include 'COMMON.INTERACT'
5648       include 'COMMON.DERIV'
5649       include 'COMMON.CHAIN'
5650       include 'COMMON.NAMES'
5651       include 'COMMON.IOUNITS'
5652       include 'COMMON.FFIELD'
5653       include 'COMMON.TORCNSTR'
5654       logical lprn
5655 C Set lprn=.true. for debugging
5656       lprn=.false.
5657 c     lprn=.true.
5658       etors_d=0.0D0
5659 c      write(iout,*) "a tu??"
5660       do i=iphid_start,iphid_end
5661         if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
5662      &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
5663         itori=itortyp(itype(i-2))
5664         itori1=itortyp(itype(i-1))
5665         itori2=itortyp(itype(i))
5666         phii=phi(i)
5667         phii1=phi(i+1)
5668         gloci1=0.0D0
5669         gloci2=0.0D0
5670         iblock=1
5671         if (iabs(itype(i+1)).eq.20) iblock=2
5672
5673 C Regular cosine and sine terms
5674         do j=1,ntermd_1(itori,itori1,itori2,iblock)
5675           v1cij=v1c(1,j,itori,itori1,itori2,iblock)
5676           v1sij=v1s(1,j,itori,itori1,itori2,iblock)
5677           v2cij=v1c(2,j,itori,itori1,itori2,iblock)
5678           v2sij=v1s(2,j,itori,itori1,itori2,iblock)
5679           cosphi1=dcos(j*phii)
5680           sinphi1=dsin(j*phii)
5681           cosphi2=dcos(j*phii1)
5682           sinphi2=dsin(j*phii1)
5683           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5684      &     v2cij*cosphi2+v2sij*sinphi2
5685           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5686           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5687         enddo
5688         do k=2,ntermd_2(itori,itori1,itori2,iblock)
5689           do l=1,k-1
5690             v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
5691             v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
5692             v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
5693             v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
5694             cosphi1p2=dcos(l*phii+(k-l)*phii1)
5695             cosphi1m2=dcos(l*phii-(k-l)*phii1)
5696             sinphi1p2=dsin(l*phii+(k-l)*phii1)
5697             sinphi1m2=dsin(l*phii-(k-l)*phii1)
5698             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5699      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
5700             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5701      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5702             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5703      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5704           enddo
5705         enddo
5706         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5707         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5708       enddo
5709       return
5710       end
5711 #endif
5712 c------------------------------------------------------------------------------
5713       subroutine eback_sc_corr(esccor)
5714 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5715 c        conformational states; temporarily implemented as differences
5716 c        between UNRES torsional potentials (dependent on three types of
5717 c        residues) and the torsional potentials dependent on all 20 types
5718 c        of residues computed from AM1  energy surfaces of terminally-blocked
5719 c        amino-acid residues.
5720       implicit real*8 (a-h,o-z)
5721       include 'DIMENSIONS'
5722       include 'COMMON.VAR'
5723       include 'COMMON.GEO'
5724       include 'COMMON.LOCAL'
5725       include 'COMMON.TORSION'
5726       include 'COMMON.SCCOR'
5727       include 'COMMON.INTERACT'
5728       include 'COMMON.DERIV'
5729       include 'COMMON.CHAIN'
5730       include 'COMMON.NAMES'
5731       include 'COMMON.IOUNITS'
5732       include 'COMMON.FFIELD'
5733       include 'COMMON.CONTROL'
5734       logical lprn
5735 C Set lprn=.true. for debugging
5736       lprn=.false.
5737 c      lprn=.true.
5738 c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end
5739       esccor=0.0D0
5740       do i=itau_start,itau_end
5741         if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
5742         esccor_ii=0.0D0
5743         isccori=isccortyp(itype(i-2))
5744         isccori1=isccortyp(itype(i-1))
5745 c      write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
5746         phii=phi(i)
5747         do intertyp=1,3 !intertyp
5748 cc Added 09 May 2012 (Adasko)
5749 cc  Intertyp means interaction type of backbone mainchain correlation:
5750 c   1 = SC...Ca...Ca...Ca
5751 c   2 = Ca...Ca...Ca...SC
5752 c   3 = SC...Ca...Ca...SCi
5753         gloci=0.0D0
5754         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5755      &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
5756      &      (itype(i-1).eq.ntyp1)))
5757      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5758      &     .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
5759      &     .or.(itype(i).eq.ntyp1)))
5760      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5761      &      (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
5762      &      (itype(i-3).eq.ntyp1)))) cycle
5763         if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
5764         if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
5765      & cycle
5766        do j=1,nterm_sccor(isccori,isccori1)
5767           v1ij=v1sccor(j,intertyp,isccori,isccori1)
5768           v2ij=v2sccor(j,intertyp,isccori,isccori1)
5769           cosphi=dcos(j*tauangle(intertyp,i))
5770           sinphi=dsin(j*tauangle(intertyp,i))
5771           esccor=esccor+v1ij*cosphi+v2ij*sinphi
5772           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5773         enddo
5774 c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
5775         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
5776         if (lprn)
5777      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5778      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
5779      &  (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
5780      & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
5781         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
5782        enddo !intertyp
5783       enddo
5784
5785       return
5786       end
5787 c----------------------------------------------------------------------------
5788       subroutine multibody(ecorr)
5789 C This subroutine calculates multi-body contributions to energy following
5790 C the idea of Skolnick et al. If side chains I and J make a contact and
5791 C at the same time side chains I+1 and J+1 make a contact, an extra
5792 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
5793       implicit real*8 (a-h,o-z)
5794       include 'DIMENSIONS'
5795       include 'COMMON.IOUNITS'
5796       include 'COMMON.DERIV'
5797       include 'COMMON.INTERACT'
5798       include 'COMMON.CONTACTS'
5799       double precision gx(3),gx1(3)
5800       logical lprn
5801
5802 C Set lprn=.true. for debugging
5803       lprn=.false.
5804
5805       if (lprn) then
5806         write (iout,'(a)') 'Contact function values:'
5807         do i=nnt,nct-2
5808           write (iout,'(i2,20(1x,i2,f10.5))')
5809      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
5810         enddo
5811       endif
5812       ecorr=0.0D0
5813       do i=nnt,nct
5814         do j=1,3
5815           gradcorr(j,i)=0.0D0
5816           gradxorr(j,i)=0.0D0
5817         enddo
5818       enddo
5819       do i=nnt,nct-2
5820
5821         DO ISHIFT = 3,4
5822
5823         i1=i+ishift
5824         num_conti=num_cont(i)
5825         num_conti1=num_cont(i1)
5826         do jj=1,num_conti
5827           j=jcont(jj,i)
5828           do kk=1,num_conti1
5829             j1=jcont(kk,i1)
5830             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
5831 cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5832 cd   &                   ' ishift=',ishift
5833 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
5834 C The system gains extra energy.
5835               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
5836             endif   ! j1==j+-ishift
5837           enddo     ! kk
5838         enddo       ! jj
5839
5840         ENDDO ! ISHIFT
5841
5842       enddo         ! i
5843       return
5844       end
5845 c------------------------------------------------------------------------------
5846       double precision function esccorr(i,j,k,l,jj,kk)
5847       implicit real*8 (a-h,o-z)
5848       include 'DIMENSIONS'
5849       include 'COMMON.IOUNITS'
5850       include 'COMMON.DERIV'
5851       include 'COMMON.INTERACT'
5852       include 'COMMON.CONTACTS'
5853       double precision gx(3),gx1(3)
5854       logical lprn
5855       lprn=.false.
5856       eij=facont(jj,i)
5857       ekl=facont(kk,k)
5858 cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
5859 C Calculate the multi-body contribution to energy.
5860 C Calculate multi-body contributions to the gradient.
5861 cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
5862 cd   & k,l,(gacont(m,kk,k),m=1,3)
5863       do m=1,3
5864         gx(m) =ekl*gacont(m,jj,i)
5865         gx1(m)=eij*gacont(m,kk,k)
5866         gradxorr(m,i)=gradxorr(m,i)-gx(m)
5867         gradxorr(m,j)=gradxorr(m,j)+gx(m)
5868         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
5869         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
5870       enddo
5871       do m=i,j-1
5872         do ll=1,3
5873           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
5874         enddo
5875       enddo
5876       do m=k,l-1
5877         do ll=1,3
5878           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
5879         enddo
5880       enddo
5881       esccorr=-eij*ekl
5882       return
5883       end
5884 c------------------------------------------------------------------------------
5885       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
5886 C This subroutine calculates multi-body contributions to hydrogen-bonding
5887       implicit real*8 (a-h,o-z)
5888       include 'DIMENSIONS'
5889       include 'COMMON.IOUNITS'
5890 #ifdef MPI
5891       include "mpif.h"
5892       parameter (max_cont=maxconts)
5893       parameter (max_dim=26)
5894       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
5895       double precision zapas(max_dim,maxconts,max_fg_procs),
5896      &  zapas_recv(max_dim,maxconts,max_fg_procs)
5897       common /przechowalnia/ zapas
5898       integer status(MPI_STATUS_SIZE),req(maxconts*2),
5899      &  status_array(MPI_STATUS_SIZE,maxconts*2)
5900 #endif
5901       include 'COMMON.SETUP'
5902       include 'COMMON.FFIELD'
5903       include 'COMMON.DERIV'
5904       include 'COMMON.INTERACT'
5905       include 'COMMON.CONTACTS'
5906       include 'COMMON.CONTROL'
5907       include 'COMMON.LOCAL'
5908       double precision gx(3),gx1(3),time00
5909       logical lprn,ldone
5910
5911 C Set lprn=.true. for debugging
5912       lprn=.false.
5913 #ifdef MPI
5914       n_corr=0
5915       n_corr1=0
5916       if (nfgtasks.le.1) goto 30
5917       if (lprn) then
5918         write (iout,'(a)') 'Contact function values before RECEIVE:'
5919         do i=nnt,nct-2
5920           write (iout,'(2i3,50(1x,i2,f5.2))')
5921      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5922      &    j=1,num_cont_hb(i))
5923         enddo
5924       endif
5925       call flush(iout)
5926       do i=1,ntask_cont_from
5927         ncont_recv(i)=0
5928       enddo
5929       do i=1,ntask_cont_to
5930         ncont_sent(i)=0
5931       enddo
5932 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
5933 c     & ntask_cont_to
5934 C Make the list of contacts to send to send to other procesors
5935 c      write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
5936 c      call flush(iout)
5937       do i=iturn3_start,iturn3_end
5938 c        write (iout,*) "make contact list turn3",i," num_cont",
5939 c     &    num_cont_hb(i)
5940         call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
5941       enddo
5942       do i=iturn4_start,iturn4_end
5943 c        write (iout,*) "make contact list turn4",i," num_cont",
5944 c     &   num_cont_hb(i)
5945         call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
5946       enddo
5947       do ii=1,nat_sent
5948         i=iat_sent(ii)
5949 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
5950 c     &    num_cont_hb(i)
5951         do j=1,num_cont_hb(i)
5952         do k=1,4
5953           jjc=jcont_hb(j,i)
5954           iproc=iint_sent_local(k,jjc,ii)
5955 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
5956           if (iproc.gt.0) then
5957             ncont_sent(iproc)=ncont_sent(iproc)+1
5958             nn=ncont_sent(iproc)
5959             zapas(1,nn,iproc)=i
5960             zapas(2,nn,iproc)=jjc
5961             zapas(3,nn,iproc)=facont_hb(j,i)
5962             zapas(4,nn,iproc)=ees0p(j,i)
5963             zapas(5,nn,iproc)=ees0m(j,i)
5964             zapas(6,nn,iproc)=gacont_hbr(1,j,i)
5965             zapas(7,nn,iproc)=gacont_hbr(2,j,i)
5966             zapas(8,nn,iproc)=gacont_hbr(3,j,i)
5967             zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
5968             zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
5969             zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
5970             zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
5971             zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
5972             zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
5973             zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
5974             zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
5975             zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
5976             zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
5977             zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
5978             zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
5979             zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
5980             zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
5981             zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
5982             zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
5983             zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
5984             zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
5985           endif
5986         enddo
5987         enddo
5988       enddo
5989       if (lprn) then
5990       write (iout,*)
5991      &  "Numbers of contacts to be sent to other processors",
5992      &  (ncont_sent(i),i=1,ntask_cont_to)
5993       write (iout,*) "Contacts sent"
5994       do ii=1,ntask_cont_to
5995         nn=ncont_sent(ii)
5996         iproc=itask_cont_to(ii)
5997         write (iout,*) nn," contacts to processor",iproc,
5998      &   " of CONT_TO_COMM group"
5999         do i=1,nn
6000           write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6001         enddo
6002       enddo
6003       call flush(iout)
6004       endif
6005       CorrelType=477
6006       CorrelID=fg_rank+1
6007       CorrelType1=478
6008       CorrelID1=nfgtasks+fg_rank+1
6009       ireq=0
6010 C Receive the numbers of needed contacts from other processors
6011       do ii=1,ntask_cont_from
6012         iproc=itask_cont_from(ii)
6013         ireq=ireq+1
6014         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6015      &    FG_COMM,req(ireq),IERR)
6016       enddo
6017 c      write (iout,*) "IRECV ended"
6018 c      call flush(iout)
6019 C Send the number of contacts needed by other processors
6020       do ii=1,ntask_cont_to
6021         iproc=itask_cont_to(ii)
6022         ireq=ireq+1
6023         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6024      &    FG_COMM,req(ireq),IERR)
6025       enddo
6026 c      write (iout,*) "ISEND ended"
6027 c      write (iout,*) "number of requests (nn)",ireq
6028       call flush(iout)
6029       if (ireq.gt.0)
6030      &  call MPI_Waitall(ireq,req,status_array,ierr)
6031 c      write (iout,*)
6032 c     &  "Numbers of contacts to be received from other processors",
6033 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6034 c      call flush(iout)
6035 C Receive contacts
6036       ireq=0
6037       do ii=1,ntask_cont_from
6038         iproc=itask_cont_from(ii)
6039         nn=ncont_recv(ii)
6040 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6041 c     &   " of CONT_TO_COMM group"
6042         call flush(iout)
6043         if (nn.gt.0) then
6044           ireq=ireq+1
6045           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6046      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6047 c          write (iout,*) "ireq,req",ireq,req(ireq)
6048         endif
6049       enddo
6050 C Send the contacts to processors that need them
6051       do ii=1,ntask_cont_to
6052         iproc=itask_cont_to(ii)
6053         nn=ncont_sent(ii)
6054 c        write (iout,*) nn," contacts to processor",iproc,
6055 c     &   " of CONT_TO_COMM group"
6056         if (nn.gt.0) then
6057           ireq=ireq+1
6058           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6059      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6060 c          write (iout,*) "ireq,req",ireq,req(ireq)
6061 c          do i=1,nn
6062 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6063 c          enddo
6064         endif
6065       enddo
6066 c      write (iout,*) "number of requests (contacts)",ireq
6067 c      write (iout,*) "req",(req(i),i=1,4)
6068 c      call flush(iout)
6069       if (ireq.gt.0)
6070      & call MPI_Waitall(ireq,req,status_array,ierr)
6071       do iii=1,ntask_cont_from
6072         iproc=itask_cont_from(iii)
6073         nn=ncont_recv(iii)
6074         if (lprn) then
6075         write (iout,*) "Received",nn," contacts from processor",iproc,
6076      &   " of CONT_FROM_COMM group"
6077         call flush(iout)
6078         do i=1,nn
6079           write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6080         enddo
6081         call flush(iout)
6082         endif
6083         do i=1,nn
6084           ii=zapas_recv(1,i,iii)
6085 c Flag the received contacts to prevent double-counting
6086           jj=-zapas_recv(2,i,iii)
6087 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6088 c          call flush(iout)
6089           nnn=num_cont_hb(ii)+1
6090           num_cont_hb(ii)=nnn
6091           jcont_hb(nnn,ii)=jj
6092           facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6093           ees0p(nnn,ii)=zapas_recv(4,i,iii)
6094           ees0m(nnn,ii)=zapas_recv(5,i,iii)
6095           gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6096           gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6097           gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6098           gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6099           gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6100           gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6101           gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6102           gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6103           gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6104           gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6105           gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6106           gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6107           gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6108           gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6109           gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6110           gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6111           gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6112           gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6113           gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6114           gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6115           gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6116         enddo
6117       enddo
6118       call flush(iout)
6119       if (lprn) then
6120         write (iout,'(a)') 'Contact function values after receive:'
6121         do i=nnt,nct-2
6122           write (iout,'(2i3,50(1x,i3,f5.2))')
6123      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6124      &    j=1,num_cont_hb(i))
6125         enddo
6126         call flush(iout)
6127       endif
6128    30 continue
6129 #endif
6130       if (lprn) then
6131         write (iout,'(a)') 'Contact function values:'
6132         do i=nnt,nct-2
6133           write (iout,'(2i3,50(1x,i3,f5.2))')
6134      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6135      &    j=1,num_cont_hb(i))
6136         enddo
6137       endif
6138       ecorr=0.0D0
6139 C Remove the loop below after debugging !!!
6140       do i=nnt,nct
6141         do j=1,3
6142           gradcorr(j,i)=0.0D0
6143           gradxorr(j,i)=0.0D0
6144         enddo
6145       enddo
6146 C Calculate the local-electrostatic correlation terms
6147       do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6148         i1=i+1
6149         num_conti=num_cont_hb(i)
6150         num_conti1=num_cont_hb(i+1)
6151         do jj=1,num_conti
6152           j=jcont_hb(jj,i)
6153           jp=iabs(j)
6154           do kk=1,num_conti1
6155             j1=jcont_hb(kk,i1)
6156             jp1=iabs(j1)
6157 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6158 c     &         ' jj=',jj,' kk=',kk
6159             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6160      &          .or. j.lt.0 .and. j1.gt.0) .and.
6161      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6162 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6163 C The system gains extra energy.
6164               ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6165               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6166      &            'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6167               n_corr=n_corr+1
6168             else if (j1.eq.j) then
6169 C Contacts I-J and I-(J+1) occur simultaneously.
6170 C The system loses extra energy.
6171 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6172             endif
6173           enddo ! kk
6174           do kk=1,num_conti
6175             j1=jcont_hb(kk,i)
6176 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6177 c    &         ' jj=',jj,' kk=',kk
6178             if (j1.eq.j+1) then
6179 C Contacts I-J and (I+1)-J occur simultaneously.
6180 C The system loses extra energy.
6181 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6182             endif ! j1==j+1
6183           enddo ! kk
6184         enddo ! jj
6185       enddo ! i
6186       return
6187       end
6188 c------------------------------------------------------------------------------
6189       subroutine add_hb_contact(ii,jj,itask)
6190       implicit real*8 (a-h,o-z)
6191       include "DIMENSIONS"
6192       include "COMMON.IOUNITS"
6193       integer max_cont
6194       integer max_dim
6195       parameter (max_cont=maxconts)
6196       parameter (max_dim=26)
6197       include "COMMON.CONTACTS"
6198       double precision zapas(max_dim,maxconts,max_fg_procs),
6199      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6200       common /przechowalnia/ zapas
6201       integer i,j,ii,jj,iproc,itask(4),nn
6202 c      write (iout,*) "itask",itask
6203       do i=1,2
6204         iproc=itask(i)
6205         if (iproc.gt.0) then
6206           do j=1,num_cont_hb(ii)
6207             jjc=jcont_hb(j,ii)
6208 c            write (iout,*) "i",ii," j",jj," jjc",jjc
6209             if (jjc.eq.jj) then
6210               ncont_sent(iproc)=ncont_sent(iproc)+1
6211               nn=ncont_sent(iproc)
6212               zapas(1,nn,iproc)=ii
6213               zapas(2,nn,iproc)=jjc
6214               zapas(3,nn,iproc)=facont_hb(j,ii)
6215               zapas(4,nn,iproc)=ees0p(j,ii)
6216               zapas(5,nn,iproc)=ees0m(j,ii)
6217               zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6218               zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6219               zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6220               zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6221               zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6222               zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6223               zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6224               zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6225               zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6226               zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6227               zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6228               zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6229               zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6230               zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6231               zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6232               zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6233               zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6234               zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6235               zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6236               zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6237               zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6238               exit
6239             endif
6240           enddo
6241         endif
6242       enddo
6243       return
6244       end
6245 c------------------------------------------------------------------------------
6246       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6247      &  n_corr1)
6248 C This subroutine calculates multi-body contributions to hydrogen-bonding
6249       implicit real*8 (a-h,o-z)
6250       include 'DIMENSIONS'
6251       include 'COMMON.IOUNITS'
6252 #ifdef MPI
6253       include "mpif.h"
6254       parameter (max_cont=maxconts)
6255       parameter (max_dim=70)
6256       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6257       double precision zapas(max_dim,maxconts,max_fg_procs),
6258      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6259       common /przechowalnia/ zapas
6260       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6261      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6262 #endif
6263       include 'COMMON.SETUP'
6264       include 'COMMON.FFIELD'
6265       include 'COMMON.DERIV'
6266       include 'COMMON.LOCAL'
6267       include 'COMMON.INTERACT'
6268       include 'COMMON.CONTACTS'
6269       include 'COMMON.CHAIN'
6270       include 'COMMON.CONTROL'
6271       double precision gx(3),gx1(3)
6272       integer num_cont_hb_old(maxres)
6273       logical lprn,ldone
6274       double precision eello4,eello5,eelo6,eello_turn6
6275       external eello4,eello5,eello6,eello_turn6
6276 C Set lprn=.true. for debugging
6277       lprn=.false.
6278       eturn6=0.0d0
6279 #ifdef MPI
6280       do i=1,nres
6281         num_cont_hb_old(i)=num_cont_hb(i)
6282       enddo
6283       n_corr=0
6284       n_corr1=0
6285       if (nfgtasks.le.1) goto 30
6286       if (lprn) then
6287         write (iout,'(a)') 'Contact function values before RECEIVE:'
6288         do i=nnt,nct-2
6289           write (iout,'(2i3,50(1x,i2,f5.2))')
6290      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6291      &    j=1,num_cont_hb(i))
6292         enddo
6293       endif
6294       call flush(iout)
6295       do i=1,ntask_cont_from
6296         ncont_recv(i)=0
6297       enddo
6298       do i=1,ntask_cont_to
6299         ncont_sent(i)=0
6300       enddo
6301 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6302 c     & ntask_cont_to
6303 C Make the list of contacts to send to send to other procesors
6304       do i=iturn3_start,iturn3_end
6305 c        write (iout,*) "make contact list turn3",i," num_cont",
6306 c     &    num_cont_hb(i)
6307         call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6308       enddo
6309       do i=iturn4_start,iturn4_end
6310 c        write (iout,*) "make contact list turn4",i," num_cont",
6311 c     &   num_cont_hb(i)
6312         call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6313       enddo
6314       do ii=1,nat_sent
6315         i=iat_sent(ii)
6316 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6317 c     &    num_cont_hb(i)
6318         do j=1,num_cont_hb(i)
6319         do k=1,4
6320           jjc=jcont_hb(j,i)
6321           iproc=iint_sent_local(k,jjc,ii)
6322 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6323           if (iproc.ne.0) then
6324             ncont_sent(iproc)=ncont_sent(iproc)+1
6325             nn=ncont_sent(iproc)
6326             zapas(1,nn,iproc)=i
6327             zapas(2,nn,iproc)=jjc
6328             zapas(3,nn,iproc)=d_cont(j,i)
6329             ind=3
6330             do kk=1,3
6331               ind=ind+1
6332               zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6333             enddo
6334             do kk=1,2
6335               do ll=1,2
6336                 ind=ind+1
6337                 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6338               enddo
6339             enddo
6340             do jj=1,5
6341               do kk=1,3
6342                 do ll=1,2
6343                   do mm=1,2
6344                     ind=ind+1
6345                     zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6346                   enddo
6347                 enddo
6348               enddo
6349             enddo
6350           endif
6351         enddo
6352         enddo
6353       enddo
6354       if (lprn) then
6355       write (iout,*)
6356      &  "Numbers of contacts to be sent to other processors",
6357      &  (ncont_sent(i),i=1,ntask_cont_to)
6358       write (iout,*) "Contacts sent"
6359       do ii=1,ntask_cont_to
6360         nn=ncont_sent(ii)
6361         iproc=itask_cont_to(ii)
6362         write (iout,*) nn," contacts to processor",iproc,
6363      &   " of CONT_TO_COMM group"
6364         do i=1,nn
6365           write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6366         enddo
6367       enddo
6368       call flush(iout)
6369       endif
6370       CorrelType=477
6371       CorrelID=fg_rank+1
6372       CorrelType1=478
6373       CorrelID1=nfgtasks+fg_rank+1
6374       ireq=0
6375 C Receive the numbers of needed contacts from other processors
6376       do ii=1,ntask_cont_from
6377         iproc=itask_cont_from(ii)
6378         ireq=ireq+1
6379         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6380      &    FG_COMM,req(ireq),IERR)
6381       enddo
6382 c      write (iout,*) "IRECV ended"
6383 c      call flush(iout)
6384 C Send the number of contacts needed by other processors
6385       do ii=1,ntask_cont_to
6386         iproc=itask_cont_to(ii)
6387         ireq=ireq+1
6388         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6389      &    FG_COMM,req(ireq),IERR)
6390       enddo
6391 c      write (iout,*) "ISEND ended"
6392 c      write (iout,*) "number of requests (nn)",ireq
6393       call flush(iout)
6394       if (ireq.gt.0)
6395      &  call MPI_Waitall(ireq,req,status_array,ierr)
6396 c      write (iout,*)
6397 c     &  "Numbers of contacts to be received from other processors",
6398 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6399 c      call flush(iout)
6400 C Receive contacts
6401       ireq=0
6402       do ii=1,ntask_cont_from
6403         iproc=itask_cont_from(ii)
6404         nn=ncont_recv(ii)
6405 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6406 c     &   " of CONT_TO_COMM group"
6407         call flush(iout)
6408         if (nn.gt.0) then
6409           ireq=ireq+1
6410           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6411      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6412 c          write (iout,*) "ireq,req",ireq,req(ireq)
6413         endif
6414       enddo
6415 C Send the contacts to processors that need them
6416       do ii=1,ntask_cont_to
6417         iproc=itask_cont_to(ii)
6418         nn=ncont_sent(ii)
6419 c        write (iout,*) nn," contacts to processor",iproc,
6420 c     &   " of CONT_TO_COMM group"
6421         if (nn.gt.0) then
6422           ireq=ireq+1
6423           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6424      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6425 c          write (iout,*) "ireq,req",ireq,req(ireq)
6426 c          do i=1,nn
6427 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6428 c          enddo
6429         endif
6430       enddo
6431 c      write (iout,*) "number of requests (contacts)",ireq
6432 c      write (iout,*) "req",(req(i),i=1,4)
6433 c      call flush(iout)
6434       if (ireq.gt.0)
6435      & call MPI_Waitall(ireq,req,status_array,ierr)
6436       do iii=1,ntask_cont_from
6437         iproc=itask_cont_from(iii)
6438         nn=ncont_recv(iii)
6439         if (lprn) then
6440         write (iout,*) "Received",nn," contacts from processor",iproc,
6441      &   " of CONT_FROM_COMM group"
6442         call flush(iout)
6443         do i=1,nn
6444           write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6445         enddo
6446         call flush(iout)
6447         endif
6448         do i=1,nn
6449           ii=zapas_recv(1,i,iii)
6450 c Flag the received contacts to prevent double-counting
6451           jj=-zapas_recv(2,i,iii)
6452 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6453 c          call flush(iout)
6454           nnn=num_cont_hb(ii)+1
6455           num_cont_hb(ii)=nnn
6456           jcont_hb(nnn,ii)=jj
6457           d_cont(nnn,ii)=zapas_recv(3,i,iii)
6458           ind=3
6459           do kk=1,3
6460             ind=ind+1
6461             grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6462           enddo
6463           do kk=1,2
6464             do ll=1,2
6465               ind=ind+1
6466               a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6467             enddo
6468           enddo
6469           do jj=1,5
6470             do kk=1,3
6471               do ll=1,2
6472                 do mm=1,2
6473                   ind=ind+1
6474                   a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6475                 enddo
6476               enddo
6477             enddo
6478           enddo
6479         enddo
6480       enddo
6481       call flush(iout)
6482       if (lprn) then
6483         write (iout,'(a)') 'Contact function values after receive:'
6484         do i=nnt,nct-2
6485           write (iout,'(2i3,50(1x,i3,5f6.3))')
6486      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6487      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6488         enddo
6489         call flush(iout)
6490       endif
6491    30 continue
6492 #endif
6493       if (lprn) then
6494         write (iout,'(a)') 'Contact function values:'
6495         do i=nnt,nct-2
6496           write (iout,'(2i3,50(1x,i2,5f6.3))')
6497      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6498      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6499         enddo
6500       endif
6501       ecorr=0.0D0
6502       ecorr5=0.0d0
6503       ecorr6=0.0d0
6504 C Remove the loop below after debugging !!!
6505       do i=nnt,nct
6506         do j=1,3
6507           gradcorr(j,i)=0.0D0
6508           gradxorr(j,i)=0.0D0
6509         enddo
6510       enddo
6511 C Calculate the dipole-dipole interaction energies
6512       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6513       do i=iatel_s,iatel_e+1
6514         num_conti=num_cont_hb(i)
6515         do jj=1,num_conti
6516           j=jcont_hb(jj,i)
6517 #ifdef MOMENT
6518           call dipole(i,j,jj)
6519 #endif
6520         enddo
6521       enddo
6522       endif
6523 C Calculate the local-electrostatic correlation terms
6524 c                write (iout,*) "gradcorr5 in eello5 before loop"
6525 c                do iii=1,nres
6526 c                  write (iout,'(i5,3f10.5)')
6527 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6528 c                enddo
6529       do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6530 c        write (iout,*) "corr loop i",i
6531         i1=i+1
6532         num_conti=num_cont_hb(i)
6533         num_conti1=num_cont_hb(i+1)
6534         do jj=1,num_conti
6535           j=jcont_hb(jj,i)
6536           jp=iabs(j)
6537           do kk=1,num_conti1
6538             j1=jcont_hb(kk,i1)
6539             jp1=iabs(j1)
6540 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6541 c     &         ' jj=',jj,' kk=',kk
6542 c            if (j1.eq.j+1 .or. j1.eq.j-1) then
6543             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6544      &          .or. j.lt.0 .and. j1.gt.0) .and.
6545      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6546 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6547 C The system gains extra energy.
6548               n_corr=n_corr+1
6549               sqd1=dsqrt(d_cont(jj,i))
6550               sqd2=dsqrt(d_cont(kk,i1))
6551               sred_geom = sqd1*sqd2
6552               IF (sred_geom.lt.cutoff_corr) THEN
6553                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6554      &            ekont,fprimcont)
6555 cd               write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6556 cd     &         ' jj=',jj,' kk=',kk
6557                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6558                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6559                 do l=1,3
6560                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6561                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6562                 enddo
6563                 n_corr1=n_corr1+1
6564 cd               write (iout,*) 'sred_geom=',sred_geom,
6565 cd     &          ' ekont=',ekont,' fprim=',fprimcont,
6566 cd     &          ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6567 cd               write (iout,*) "g_contij",g_contij
6568 cd               write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6569 cd               write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6570                 call calc_eello(i,jp,i+1,jp1,jj,kk)
6571                 if (wcorr4.gt.0.0d0)
6572      &            ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6573                   if (energy_dec.and.wcorr4.gt.0.0d0)
6574      1                 write (iout,'(a6,4i5,0pf7.3)')
6575      2                'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6576 c                write (iout,*) "gradcorr5 before eello5"
6577 c                do iii=1,nres
6578 c                  write (iout,'(i5,3f10.5)')
6579 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6580 c                enddo
6581                 if (wcorr5.gt.0.0d0)
6582      &            ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6583 c                write (iout,*) "gradcorr5 after eello5"
6584 c                do iii=1,nres
6585 c                  write (iout,'(i5,3f10.5)')
6586 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6587 c                enddo
6588                   if (energy_dec.and.wcorr5.gt.0.0d0)
6589      1                 write (iout,'(a6,4i5,0pf7.3)')
6590      2                'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6591 cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6592 cd                write(2,*)'ijkl',i,jp,i+1,jp1
6593                 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6594      &               .or. wturn6.eq.0.0d0))then
6595 cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6596                   ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6597                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6598      1                'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6599 cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6600 cd     &            'ecorr6=',ecorr6
6601 cd                write (iout,'(4e15.5)') sred_geom,
6602 cd     &          dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6603 cd     &          dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6604 cd     &          dabs(eello6(i,jp,i+1,jp1,jj,kk))
6605                 else if (wturn6.gt.0.0d0
6606      &            .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6607 cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6608                   eturn6=eturn6+eello_turn6(i,jj,kk)
6609                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6610      1                 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6611 cd                  write (2,*) 'multibody_eello:eturn6',eturn6
6612                 endif
6613               ENDIF
6614 1111          continue
6615             endif
6616           enddo ! kk
6617         enddo ! jj
6618       enddo ! i
6619       do i=1,nres
6620         num_cont_hb(i)=num_cont_hb_old(i)
6621       enddo
6622 c                write (iout,*) "gradcorr5 in eello5"
6623 c                do iii=1,nres
6624 c                  write (iout,'(i5,3f10.5)')
6625 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6626 c                enddo
6627       return
6628       end
6629 c------------------------------------------------------------------------------
6630       subroutine add_hb_contact_eello(ii,jj,itask)
6631       implicit real*8 (a-h,o-z)
6632       include "DIMENSIONS"
6633       include "COMMON.IOUNITS"
6634       integer max_cont
6635       integer max_dim
6636       parameter (max_cont=maxconts)
6637       parameter (max_dim=70)
6638       include "COMMON.CONTACTS"
6639       double precision zapas(max_dim,maxconts,max_fg_procs),
6640      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6641       common /przechowalnia/ zapas
6642       integer i,j,ii,jj,iproc,itask(4),nn
6643 c      write (iout,*) "itask",itask
6644       do i=1,2
6645         iproc=itask(i)
6646         if (iproc.gt.0) then
6647           do j=1,num_cont_hb(ii)
6648             jjc=jcont_hb(j,ii)
6649 c            write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6650             if (jjc.eq.jj) then
6651               ncont_sent(iproc)=ncont_sent(iproc)+1
6652               nn=ncont_sent(iproc)
6653               zapas(1,nn,iproc)=ii
6654               zapas(2,nn,iproc)=jjc
6655               zapas(3,nn,iproc)=d_cont(j,ii)
6656               ind=3
6657               do kk=1,3
6658                 ind=ind+1
6659                 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6660               enddo
6661               do kk=1,2
6662                 do ll=1,2
6663                   ind=ind+1
6664                   zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6665                 enddo
6666               enddo
6667               do jj=1,5
6668                 do kk=1,3
6669                   do ll=1,2
6670                     do mm=1,2
6671                       ind=ind+1
6672                       zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6673                     enddo
6674                   enddo
6675                 enddo
6676               enddo
6677               exit
6678             endif
6679           enddo
6680         endif
6681       enddo
6682       return
6683       end
6684 c------------------------------------------------------------------------------
6685       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6686       implicit real*8 (a-h,o-z)
6687       include 'DIMENSIONS'
6688       include 'COMMON.IOUNITS'
6689       include 'COMMON.DERIV'
6690       include 'COMMON.INTERACT'
6691       include 'COMMON.CONTACTS'
6692       double precision gx(3),gx1(3)
6693       logical lprn
6694       lprn=.false.
6695       eij=facont_hb(jj,i)
6696       ekl=facont_hb(kk,k)
6697       ees0pij=ees0p(jj,i)
6698       ees0pkl=ees0p(kk,k)
6699       ees0mij=ees0m(jj,i)
6700       ees0mkl=ees0m(kk,k)
6701       ekont=eij*ekl
6702       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6703 cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6704 C Following 4 lines for diagnostics.
6705 cd    ees0pkl=0.0D0
6706 cd    ees0pij=1.0D0
6707 cd    ees0mkl=0.0D0
6708 cd    ees0mij=1.0D0
6709 c      write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6710 c     & 'Contacts ',i,j,
6711 c     & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6712 c     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6713 c     & 'gradcorr_long'
6714 C Calculate the multi-body contribution to energy.
6715 c      ecorr=ecorr+ekont*ees
6716 C Calculate multi-body contributions to the gradient.
6717       coeffpees0pij=coeffp*ees0pij
6718       coeffmees0mij=coeffm*ees0mij
6719       coeffpees0pkl=coeffp*ees0pkl
6720       coeffmees0mkl=coeffm*ees0mkl
6721       do ll=1,3
6722 cgrad        ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6723         gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6724      &  -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6725      &  coeffmees0mkl*gacontm_hb1(ll,jj,i))
6726         gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6727      &  -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6728      &  coeffmees0mkl*gacontm_hb2(ll,jj,i))
6729 cgrad        ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6730         gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6731      &  -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6732      &  coeffmees0mij*gacontm_hb1(ll,kk,k))
6733         gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6734      &  -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6735      &  coeffmees0mij*gacontm_hb2(ll,kk,k))
6736         gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6737      &     ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6738      &     coeffmees0mkl*gacontm_hb3(ll,jj,i))
6739         gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6740         gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6741         gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6742      &     ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6743      &     coeffmees0mij*gacontm_hb3(ll,kk,k))
6744         gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6745         gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6746 c        write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6747       enddo
6748 c      write (iout,*)
6749 cgrad      do m=i+1,j-1
6750 cgrad        do ll=1,3
6751 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6752 cgrad     &     ees*ekl*gacont_hbr(ll,jj,i)-
6753 cgrad     &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6754 cgrad     &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6755 cgrad        enddo
6756 cgrad      enddo
6757 cgrad      do m=k+1,l-1
6758 cgrad        do ll=1,3
6759 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6760 cgrad     &     ees*eij*gacont_hbr(ll,kk,k)-
6761 cgrad     &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6762 cgrad     &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6763 cgrad        enddo
6764 cgrad      enddo
6765 c      write (iout,*) "ehbcorr",ekont*ees
6766       ehbcorr=ekont*ees
6767       return
6768       end
6769 #ifdef MOMENT
6770 C---------------------------------------------------------------------------
6771       subroutine dipole(i,j,jj)
6772       implicit real*8 (a-h,o-z)
6773       include 'DIMENSIONS'
6774       include 'COMMON.IOUNITS'
6775       include 'COMMON.CHAIN'
6776       include 'COMMON.FFIELD'
6777       include 'COMMON.DERIV'
6778       include 'COMMON.INTERACT'
6779       include 'COMMON.CONTACTS'
6780       include 'COMMON.TORSION'
6781       include 'COMMON.VAR'
6782       include 'COMMON.GEO'
6783       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
6784      &  auxmat(2,2)
6785       iti1 = itortyp(itype(i+1))
6786       if (j.lt.nres-1) then
6787         itj1 = itortyp(itype(j+1))
6788       else
6789         itj1=ntortyp+1
6790       endif
6791       do iii=1,2
6792         dipi(iii,1)=Ub2(iii,i)
6793         dipderi(iii)=Ub2der(iii,i)
6794         dipi(iii,2)=b1(iii,iti1)
6795         dipj(iii,1)=Ub2(iii,j)
6796         dipderj(iii)=Ub2der(iii,j)
6797         dipj(iii,2)=b1(iii,itj1)
6798       enddo
6799       kkk=0
6800       do iii=1,2
6801         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
6802         do jjj=1,2
6803           kkk=kkk+1
6804           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6805         enddo
6806       enddo
6807       do kkk=1,5
6808         do lll=1,3
6809           mmm=0
6810           do iii=1,2
6811             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
6812      &        auxvec(1))
6813             do jjj=1,2
6814               mmm=mmm+1
6815               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6816             enddo
6817           enddo
6818         enddo
6819       enddo
6820       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
6821       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
6822       do iii=1,2
6823         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
6824       enddo
6825       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
6826       do iii=1,2
6827         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
6828       enddo
6829       return
6830       end
6831 #endif
6832 C---------------------------------------------------------------------------
6833       subroutine calc_eello(i,j,k,l,jj,kk)
6834 C
6835 C This subroutine computes matrices and vectors needed to calculate
6836 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
6837 C
6838       implicit real*8 (a-h,o-z)
6839       include 'DIMENSIONS'
6840       include 'COMMON.IOUNITS'
6841       include 'COMMON.CHAIN'
6842       include 'COMMON.DERIV'
6843       include 'COMMON.INTERACT'
6844       include 'COMMON.CONTACTS'
6845       include 'COMMON.TORSION'
6846       include 'COMMON.VAR'
6847       include 'COMMON.GEO'
6848       include 'COMMON.FFIELD'
6849       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
6850      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
6851       logical lprn
6852       common /kutas/ lprn
6853 cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
6854 cd     & ' jj=',jj,' kk=',kk
6855 cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
6856 cd      write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
6857 cd      write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
6858       do iii=1,2
6859         do jjj=1,2
6860           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
6861           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
6862         enddo
6863       enddo
6864       call transpose2(aa1(1,1),aa1t(1,1))
6865       call transpose2(aa2(1,1),aa2t(1,1))
6866       do kkk=1,5
6867         do lll=1,3
6868           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
6869      &      aa1tder(1,1,lll,kkk))
6870           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
6871      &      aa2tder(1,1,lll,kkk))
6872         enddo
6873       enddo
6874       if (l.eq.j+1) then
6875 C parallel orientation of the two CA-CA-CA frames.
6876         if (i.gt.1) then
6877           iti=itortyp(itype(i))
6878         else
6879           iti=ntortyp+1
6880         endif
6881         itk1=itortyp(itype(k+1))
6882         itj=itortyp(itype(j))
6883         if (l.lt.nres-1) then
6884           itl1=itortyp(itype(l+1))
6885         else
6886           itl1=ntortyp+1
6887         endif
6888 C A1 kernel(j+1) A2T
6889 cd        do iii=1,2
6890 cd          write (iout,'(3f10.5,5x,3f10.5)')
6891 cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
6892 cd        enddo
6893         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6894      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
6895      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
6896 C Following matrices are needed only for 6-th order cumulants
6897         IF (wcorr6.gt.0.0d0) THEN
6898         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6899      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
6900      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
6901         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6902      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
6903      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
6904      &   ADtEAderx(1,1,1,1,1,1))
6905         lprn=.false.
6906         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6907      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
6908      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
6909      &   ADtEA1derx(1,1,1,1,1,1))
6910         ENDIF
6911 C End 6-th order cumulants
6912 cd        lprn=.false.
6913 cd        if (lprn) then
6914 cd        write (2,*) 'In calc_eello6'
6915 cd        do iii=1,2
6916 cd          write (2,*) 'iii=',iii
6917 cd          do kkk=1,5
6918 cd            write (2,*) 'kkk=',kkk
6919 cd            do jjj=1,2
6920 cd              write (2,'(3(2f10.5),5x)')
6921 cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6922 cd            enddo
6923 cd          enddo
6924 cd        enddo
6925 cd        endif
6926         call transpose2(EUgder(1,1,k),auxmat(1,1))
6927         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
6928         call transpose2(EUg(1,1,k),auxmat(1,1))
6929         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
6930         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
6931         do iii=1,2
6932           do kkk=1,5
6933             do lll=1,3
6934               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
6935      &          EAEAderx(1,1,lll,kkk,iii,1))
6936             enddo
6937           enddo
6938         enddo
6939 C A1T kernel(i+1) A2
6940         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6941      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
6942      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
6943 C Following matrices are needed only for 6-th order cumulants
6944         IF (wcorr6.gt.0.0d0) THEN
6945         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6946      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
6947      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
6948         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6949      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
6950      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
6951      &   ADtEAderx(1,1,1,1,1,2))
6952         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6953      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
6954      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
6955      &   ADtEA1derx(1,1,1,1,1,2))
6956         ENDIF
6957 C End 6-th order cumulants
6958         call transpose2(EUgder(1,1,l),auxmat(1,1))
6959         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
6960         call transpose2(EUg(1,1,l),auxmat(1,1))
6961         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
6962         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
6963         do iii=1,2
6964           do kkk=1,5
6965             do lll=1,3
6966               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6967      &          EAEAderx(1,1,lll,kkk,iii,2))
6968             enddo
6969           enddo
6970         enddo
6971 C AEAb1 and AEAb2
6972 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
6973 C They are needed only when the fifth- or the sixth-order cumulants are
6974 C indluded.
6975         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
6976         call transpose2(AEA(1,1,1),auxmat(1,1))
6977         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
6978         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
6979         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
6980         call transpose2(AEAderg(1,1,1),auxmat(1,1))
6981         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
6982         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
6983         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
6984         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
6985         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
6986         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
6987         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
6988         call transpose2(AEA(1,1,2),auxmat(1,1))
6989         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
6990         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
6991         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
6992         call transpose2(AEAderg(1,1,2),auxmat(1,1))
6993         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
6994         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
6995         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
6996         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
6997         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
6998         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
6999         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7000 C Calculate the Cartesian derivatives of the vectors.
7001         do iii=1,2
7002           do kkk=1,5
7003             do lll=1,3
7004               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7005               call matvec2(auxmat(1,1),b1(1,iti),
7006      &          AEAb1derx(1,lll,kkk,iii,1,1))
7007               call matvec2(auxmat(1,1),Ub2(1,i),
7008      &          AEAb2derx(1,lll,kkk,iii,1,1))
7009               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7010      &          AEAb1derx(1,lll,kkk,iii,2,1))
7011               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7012      &          AEAb2derx(1,lll,kkk,iii,2,1))
7013               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7014               call matvec2(auxmat(1,1),b1(1,itj),
7015      &          AEAb1derx(1,lll,kkk,iii,1,2))
7016               call matvec2(auxmat(1,1),Ub2(1,j),
7017      &          AEAb2derx(1,lll,kkk,iii,1,2))
7018               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7019      &          AEAb1derx(1,lll,kkk,iii,2,2))
7020               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7021      &          AEAb2derx(1,lll,kkk,iii,2,2))
7022             enddo
7023           enddo
7024         enddo
7025         ENDIF
7026 C End vectors
7027       else
7028 C Antiparallel orientation of the two CA-CA-CA frames.
7029         if (i.gt.1) then
7030           iti=itortyp(itype(i))
7031         else
7032           iti=ntortyp+1
7033         endif
7034         itk1=itortyp(itype(k+1))
7035         itl=itortyp(itype(l))
7036         itj=itortyp(itype(j))
7037         if (j.lt.nres-1) then
7038           itj1=itortyp(itype(j+1))
7039         else
7040           itj1=ntortyp+1
7041         endif
7042 C A2 kernel(j-1)T A1T
7043         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7044      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7045      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7046 C Following matrices are needed only for 6-th order cumulants
7047         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7048      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7049         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7050      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7051      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7052         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7053      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7054      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7055      &   ADtEAderx(1,1,1,1,1,1))
7056         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7057      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7058      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7059      &   ADtEA1derx(1,1,1,1,1,1))
7060         ENDIF
7061 C End 6-th order cumulants
7062         call transpose2(EUgder(1,1,k),auxmat(1,1))
7063         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7064         call transpose2(EUg(1,1,k),auxmat(1,1))
7065         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7066         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7067         do iii=1,2
7068           do kkk=1,5
7069             do lll=1,3
7070               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7071      &          EAEAderx(1,1,lll,kkk,iii,1))
7072             enddo
7073           enddo
7074         enddo
7075 C A2T kernel(i+1)T A1
7076         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7077      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7078      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7079 C Following matrices are needed only for 6-th order cumulants
7080         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7081      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7082         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7083      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7084      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7085         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7086      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7087      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7088      &   ADtEAderx(1,1,1,1,1,2))
7089         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7090      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7091      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7092      &   ADtEA1derx(1,1,1,1,1,2))
7093         ENDIF
7094 C End 6-th order cumulants
7095         call transpose2(EUgder(1,1,j),auxmat(1,1))
7096         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7097         call transpose2(EUg(1,1,j),auxmat(1,1))
7098         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7099         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7100         do iii=1,2
7101           do kkk=1,5
7102             do lll=1,3
7103               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7104      &          EAEAderx(1,1,lll,kkk,iii,2))
7105             enddo
7106           enddo
7107         enddo
7108 C AEAb1 and AEAb2
7109 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7110 C They are needed only when the fifth- or the sixth-order cumulants are
7111 C indluded.
7112         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7113      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7114         call transpose2(AEA(1,1,1),auxmat(1,1))
7115         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7116         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7117         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7118         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7119         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7120         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7121         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7122         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7123         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7124         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7125         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7126         call transpose2(AEA(1,1,2),auxmat(1,1))
7127         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7128         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7129         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7130         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7131         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7132         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7133         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7134         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7135         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7136         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7137         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7138 C Calculate the Cartesian derivatives of the vectors.
7139         do iii=1,2
7140           do kkk=1,5
7141             do lll=1,3
7142               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7143               call matvec2(auxmat(1,1),b1(1,iti),
7144      &          AEAb1derx(1,lll,kkk,iii,1,1))
7145               call matvec2(auxmat(1,1),Ub2(1,i),
7146      &          AEAb2derx(1,lll,kkk,iii,1,1))
7147               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7148      &          AEAb1derx(1,lll,kkk,iii,2,1))
7149               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7150      &          AEAb2derx(1,lll,kkk,iii,2,1))
7151               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7152               call matvec2(auxmat(1,1),b1(1,itl),
7153      &          AEAb1derx(1,lll,kkk,iii,1,2))
7154               call matvec2(auxmat(1,1),Ub2(1,l),
7155      &          AEAb2derx(1,lll,kkk,iii,1,2))
7156               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7157      &          AEAb1derx(1,lll,kkk,iii,2,2))
7158               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7159      &          AEAb2derx(1,lll,kkk,iii,2,2))
7160             enddo
7161           enddo
7162         enddo
7163         ENDIF
7164 C End vectors
7165       endif
7166       return
7167       end
7168 C---------------------------------------------------------------------------
7169       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7170      &  KK,KKderg,AKA,AKAderg,AKAderx)
7171       implicit none
7172       integer nderg
7173       logical transp
7174       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7175      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7176      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7177       integer iii,kkk,lll
7178       integer jjj,mmm
7179       logical lprn
7180       common /kutas/ lprn
7181       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7182       do iii=1,nderg
7183         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7184      &    AKAderg(1,1,iii))
7185       enddo
7186 cd      if (lprn) write (2,*) 'In kernel'
7187       do kkk=1,5
7188 cd        if (lprn) write (2,*) 'kkk=',kkk
7189         do lll=1,3
7190           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7191      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7192 cd          if (lprn) then
7193 cd            write (2,*) 'lll=',lll
7194 cd            write (2,*) 'iii=1'
7195 cd            do jjj=1,2
7196 cd              write (2,'(3(2f10.5),5x)')
7197 cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7198 cd            enddo
7199 cd          endif
7200           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7201      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7202 cd          if (lprn) then
7203 cd            write (2,*) 'lll=',lll
7204 cd            write (2,*) 'iii=2'
7205 cd            do jjj=1,2
7206 cd              write (2,'(3(2f10.5),5x)')
7207 cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7208 cd            enddo
7209 cd          endif
7210         enddo
7211       enddo
7212       return
7213       end
7214 C---------------------------------------------------------------------------
7215       double precision function eello4(i,j,k,l,jj,kk)
7216       implicit real*8 (a-h,o-z)
7217       include 'DIMENSIONS'
7218       include 'COMMON.IOUNITS'
7219       include 'COMMON.CHAIN'
7220       include 'COMMON.DERIV'
7221       include 'COMMON.INTERACT'
7222       include 'COMMON.CONTACTS'
7223       include 'COMMON.TORSION'
7224       include 'COMMON.VAR'
7225       include 'COMMON.GEO'
7226       double precision pizda(2,2),ggg1(3),ggg2(3)
7227 cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7228 cd        eello4=0.0d0
7229 cd        return
7230 cd      endif
7231 cd      print *,'eello4:',i,j,k,l,jj,kk
7232 cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
7233 cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
7234 cold      eij=facont_hb(jj,i)
7235 cold      ekl=facont_hb(kk,k)
7236 cold      ekont=eij*ekl
7237       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7238 cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7239       gcorr_loc(k-1)=gcorr_loc(k-1)
7240      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7241       if (l.eq.j+1) then
7242         gcorr_loc(l-1)=gcorr_loc(l-1)
7243      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7244       else
7245         gcorr_loc(j-1)=gcorr_loc(j-1)
7246      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7247       endif
7248       do iii=1,2
7249         do kkk=1,5
7250           do lll=1,3
7251             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7252      &                        -EAEAderx(2,2,lll,kkk,iii,1)
7253 cd            derx(lll,kkk,iii)=0.0d0
7254           enddo
7255         enddo
7256       enddo
7257 cd      gcorr_loc(l-1)=0.0d0
7258 cd      gcorr_loc(j-1)=0.0d0
7259 cd      gcorr_loc(k-1)=0.0d0
7260 cd      eel4=1.0d0
7261 cd      write (iout,*)'Contacts have occurred for peptide groups',
7262 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
7263 cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7264       if (j.lt.nres-1) then
7265         j1=j+1
7266         j2=j-1
7267       else
7268         j1=j-1
7269         j2=j-2
7270       endif
7271       if (l.lt.nres-1) then
7272         l1=l+1
7273         l2=l-1
7274       else
7275         l1=l-1
7276         l2=l-2
7277       endif
7278       do ll=1,3
7279 cgrad        ggg1(ll)=eel4*g_contij(ll,1)
7280 cgrad        ggg2(ll)=eel4*g_contij(ll,2)
7281         glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7282         glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7283 cgrad        ghalf=0.5d0*ggg1(ll)
7284         gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7285         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7286         gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7287         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7288         gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7289         gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7290 cgrad        ghalf=0.5d0*ggg2(ll)
7291         gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7292         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7293         gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7294         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7295         gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7296         gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7297       enddo
7298 cgrad      do m=i+1,j-1
7299 cgrad        do ll=1,3
7300 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7301 cgrad        enddo
7302 cgrad      enddo
7303 cgrad      do m=k+1,l-1
7304 cgrad        do ll=1,3
7305 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7306 cgrad        enddo
7307 cgrad      enddo
7308 cgrad      do m=i+2,j2
7309 cgrad        do ll=1,3
7310 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7311 cgrad        enddo
7312 cgrad      enddo
7313 cgrad      do m=k+2,l2
7314 cgrad        do ll=1,3
7315 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7316 cgrad        enddo
7317 cgrad      enddo
7318 cd      do iii=1,nres-3
7319 cd        write (2,*) iii,gcorr_loc(iii)
7320 cd      enddo
7321       eello4=ekont*eel4
7322 cd      write (2,*) 'ekont',ekont
7323 cd      write (iout,*) 'eello4',ekont*eel4
7324       return
7325       end
7326 C---------------------------------------------------------------------------
7327       double precision function eello5(i,j,k,l,jj,kk)
7328       implicit real*8 (a-h,o-z)
7329       include 'DIMENSIONS'
7330       include 'COMMON.IOUNITS'
7331       include 'COMMON.CHAIN'
7332       include 'COMMON.DERIV'
7333       include 'COMMON.INTERACT'
7334       include 'COMMON.CONTACTS'
7335       include 'COMMON.TORSION'
7336       include 'COMMON.VAR'
7337       include 'COMMON.GEO'
7338       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7339       double precision ggg1(3),ggg2(3)
7340 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7341 C                                                                              C
7342 C                            Parallel chains                                   C
7343 C                                                                              C
7344 C          o             o                   o             o                   C
7345 C         /l\           / \             \   / \           / \   /              C
7346 C        /   \         /   \             \ /   \         /   \ /               C
7347 C       j| o |l1       | o |              o| o |         | o |o                C
7348 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7349 C      \i/   \         /   \ /             /   \         /   \                 C
7350 C       o    k1             o                                                  C
7351 C         (I)          (II)                (III)          (IV)                 C
7352 C                                                                              C
7353 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7354 C                                                                              C
7355 C                            Antiparallel chains                               C
7356 C                                                                              C
7357 C          o             o                   o             o                   C
7358 C         /j\           / \             \   / \           / \   /              C
7359 C        /   \         /   \             \ /   \         /   \ /               C
7360 C      j1| o |l        | o |              o| o |         | o |o                C
7361 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7362 C      \i/   \         /   \ /             /   \         /   \                 C
7363 C       o     k1            o                                                  C
7364 C         (I)          (II)                (III)          (IV)                 C
7365 C                                                                              C
7366 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7367 C                                                                              C
7368 C o denotes a local interaction, vertical lines an electrostatic interaction.  C
7369 C                                                                              C
7370 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7371 cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7372 cd        eello5=0.0d0
7373 cd        return
7374 cd      endif
7375 cd      write (iout,*)
7376 cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
7377 cd     &   ' and',k,l
7378       itk=itortyp(itype(k))
7379       itl=itortyp(itype(l))
7380       itj=itortyp(itype(j))
7381       eello5_1=0.0d0
7382       eello5_2=0.0d0
7383       eello5_3=0.0d0
7384       eello5_4=0.0d0
7385 cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7386 cd     &   eel5_3_num,eel5_4_num)
7387       do iii=1,2
7388         do kkk=1,5
7389           do lll=1,3
7390             derx(lll,kkk,iii)=0.0d0
7391           enddo
7392         enddo
7393       enddo
7394 cd      eij=facont_hb(jj,i)
7395 cd      ekl=facont_hb(kk,k)
7396 cd      ekont=eij*ekl
7397 cd      write (iout,*)'Contacts have occurred for peptide groups',
7398 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
7399 cd      goto 1111
7400 C Contribution from the graph I.
7401 cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7402 cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7403       call transpose2(EUg(1,1,k),auxmat(1,1))
7404       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7405       vv(1)=pizda(1,1)-pizda(2,2)
7406       vv(2)=pizda(1,2)+pizda(2,1)
7407       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7408      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7409 C Explicit gradient in virtual-dihedral angles.
7410       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7411      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7412      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7413       call transpose2(EUgder(1,1,k),auxmat1(1,1))
7414       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7415       vv(1)=pizda(1,1)-pizda(2,2)
7416       vv(2)=pizda(1,2)+pizda(2,1)
7417       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7418      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7419      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7420       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7421       vv(1)=pizda(1,1)-pizda(2,2)
7422       vv(2)=pizda(1,2)+pizda(2,1)
7423       if (l.eq.j+1) then
7424         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7425      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7426      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7427       else
7428         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7429      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7430      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7431       endif
7432 C Cartesian gradient
7433       do iii=1,2
7434         do kkk=1,5
7435           do lll=1,3
7436             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7437      &        pizda(1,1))
7438             vv(1)=pizda(1,1)-pizda(2,2)
7439             vv(2)=pizda(1,2)+pizda(2,1)
7440             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7441      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7442      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7443           enddo
7444         enddo
7445       enddo
7446 c      goto 1112
7447 c1111  continue
7448 C Contribution from graph II
7449       call transpose2(EE(1,1,itk),auxmat(1,1))
7450       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7451       vv(1)=pizda(1,1)+pizda(2,2)
7452       vv(2)=pizda(2,1)-pizda(1,2)
7453       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7454      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7455 C Explicit gradient in virtual-dihedral angles.
7456       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7457      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7458       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7459       vv(1)=pizda(1,1)+pizda(2,2)
7460       vv(2)=pizda(2,1)-pizda(1,2)
7461       if (l.eq.j+1) then
7462         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7463      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7464      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7465       else
7466         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7467      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7468      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7469       endif
7470 C Cartesian gradient
7471       do iii=1,2
7472         do kkk=1,5
7473           do lll=1,3
7474             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7475      &        pizda(1,1))
7476             vv(1)=pizda(1,1)+pizda(2,2)
7477             vv(2)=pizda(2,1)-pizda(1,2)
7478             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7479      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7480      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
7481           enddo
7482         enddo
7483       enddo
7484 cd      goto 1112
7485 cd1111  continue
7486       if (l.eq.j+1) then
7487 cd        goto 1110
7488 C Parallel orientation
7489 C Contribution from graph III
7490         call transpose2(EUg(1,1,l),auxmat(1,1))
7491         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7492         vv(1)=pizda(1,1)-pizda(2,2)
7493         vv(2)=pizda(1,2)+pizda(2,1)
7494         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7495      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7496 C Explicit gradient in virtual-dihedral angles.
7497         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7498      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7499      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7500         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7501         vv(1)=pizda(1,1)-pizda(2,2)
7502         vv(2)=pizda(1,2)+pizda(2,1)
7503         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7504      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7505      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7506         call transpose2(EUgder(1,1,l),auxmat1(1,1))
7507         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7508         vv(1)=pizda(1,1)-pizda(2,2)
7509         vv(2)=pizda(1,2)+pizda(2,1)
7510         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7511      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7512      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7513 C Cartesian gradient
7514         do iii=1,2
7515           do kkk=1,5
7516             do lll=1,3
7517               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7518      &          pizda(1,1))
7519               vv(1)=pizda(1,1)-pizda(2,2)
7520               vv(2)=pizda(1,2)+pizda(2,1)
7521               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7522      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7523      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7524             enddo
7525           enddo
7526         enddo
7527 cd        goto 1112
7528 C Contribution from graph IV
7529 cd1110    continue
7530         call transpose2(EE(1,1,itl),auxmat(1,1))
7531         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7532         vv(1)=pizda(1,1)+pizda(2,2)
7533         vv(2)=pizda(2,1)-pizda(1,2)
7534         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7535      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
7536 C Explicit gradient in virtual-dihedral angles.
7537         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7538      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7539         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7540         vv(1)=pizda(1,1)+pizda(2,2)
7541         vv(2)=pizda(2,1)-pizda(1,2)
7542         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7543      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7544      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7545 C Cartesian gradient
7546         do iii=1,2
7547           do kkk=1,5
7548             do lll=1,3
7549               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7550      &          pizda(1,1))
7551               vv(1)=pizda(1,1)+pizda(2,2)
7552               vv(2)=pizda(2,1)-pizda(1,2)
7553               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7554      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7555      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
7556             enddo
7557           enddo
7558         enddo
7559       else
7560 C Antiparallel orientation
7561 C Contribution from graph III
7562 c        goto 1110
7563         call transpose2(EUg(1,1,j),auxmat(1,1))
7564         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7565         vv(1)=pizda(1,1)-pizda(2,2)
7566         vv(2)=pizda(1,2)+pizda(2,1)
7567         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7568      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7569 C Explicit gradient in virtual-dihedral angles.
7570         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7571      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7572      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7573         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7574         vv(1)=pizda(1,1)-pizda(2,2)
7575         vv(2)=pizda(1,2)+pizda(2,1)
7576         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7577      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7578      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7579         call transpose2(EUgder(1,1,j),auxmat1(1,1))
7580         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7581         vv(1)=pizda(1,1)-pizda(2,2)
7582         vv(2)=pizda(1,2)+pizda(2,1)
7583         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7584      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7585      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7586 C Cartesian gradient
7587         do iii=1,2
7588           do kkk=1,5
7589             do lll=1,3
7590               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7591      &          pizda(1,1))
7592               vv(1)=pizda(1,1)-pizda(2,2)
7593               vv(2)=pizda(1,2)+pizda(2,1)
7594               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7595      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7596      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7597             enddo
7598           enddo
7599         enddo
7600 cd        goto 1112
7601 C Contribution from graph IV
7602 1110    continue
7603         call transpose2(EE(1,1,itj),auxmat(1,1))
7604         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7605         vv(1)=pizda(1,1)+pizda(2,2)
7606         vv(2)=pizda(2,1)-pizda(1,2)
7607         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7608      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
7609 C Explicit gradient in virtual-dihedral angles.
7610         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7611      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7612         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7613         vv(1)=pizda(1,1)+pizda(2,2)
7614         vv(2)=pizda(2,1)-pizda(1,2)
7615         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7616      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7617      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7618 C Cartesian gradient
7619         do iii=1,2
7620           do kkk=1,5
7621             do lll=1,3
7622               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7623      &          pizda(1,1))
7624               vv(1)=pizda(1,1)+pizda(2,2)
7625               vv(2)=pizda(2,1)-pizda(1,2)
7626               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7627      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7628      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
7629             enddo
7630           enddo
7631         enddo
7632       endif
7633 1112  continue
7634       eel5=eello5_1+eello5_2+eello5_3+eello5_4
7635 cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7636 cd        write (2,*) 'ijkl',i,j,k,l
7637 cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7638 cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
7639 cd      endif
7640 cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7641 cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7642 cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7643 cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7644       if (j.lt.nres-1) then
7645         j1=j+1
7646         j2=j-1
7647       else
7648         j1=j-1
7649         j2=j-2
7650       endif
7651       if (l.lt.nres-1) then
7652         l1=l+1
7653         l2=l-1
7654       else
7655         l1=l-1
7656         l2=l-2
7657       endif
7658 cd      eij=1.0d0
7659 cd      ekl=1.0d0
7660 cd      ekont=1.0d0
7661 cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7662 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7663 C        summed up outside the subrouine as for the other subroutines
7664 C        handling long-range interactions. The old code is commented out
7665 C        with "cgrad" to keep track of changes.
7666       do ll=1,3
7667 cgrad        ggg1(ll)=eel5*g_contij(ll,1)
7668 cgrad        ggg2(ll)=eel5*g_contij(ll,2)
7669         gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7670         gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7671 c        write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7672 c     &   "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7673 c     &   derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7674 c     &   derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7675 c        write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7676 c     &   "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7677 c     &   gradcorr5ij,
7678 c     &   k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7679 cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7680 cgrad        ghalf=0.5d0*ggg1(ll)
7681 cd        ghalf=0.0d0
7682         gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7683         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7684         gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7685         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7686         gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7687         gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7688 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7689 cgrad        ghalf=0.5d0*ggg2(ll)
7690 cd        ghalf=0.0d0
7691         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7692         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7693         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7694         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7695         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7696         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7697       enddo
7698 cd      goto 1112
7699 cgrad      do m=i+1,j-1
7700 cgrad        do ll=1,3
7701 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7702 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7703 cgrad        enddo
7704 cgrad      enddo
7705 cgrad      do m=k+1,l-1
7706 cgrad        do ll=1,3
7707 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7708 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7709 cgrad        enddo
7710 cgrad      enddo
7711 c1112  continue
7712 cgrad      do m=i+2,j2
7713 cgrad        do ll=1,3
7714 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7715 cgrad        enddo
7716 cgrad      enddo
7717 cgrad      do m=k+2,l2
7718 cgrad        do ll=1,3
7719 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7720 cgrad        enddo
7721 cgrad      enddo
7722 cd      do iii=1,nres-3
7723 cd        write (2,*) iii,g_corr5_loc(iii)
7724 cd      enddo
7725       eello5=ekont*eel5
7726 cd      write (2,*) 'ekont',ekont
7727 cd      write (iout,*) 'eello5',ekont*eel5
7728       return
7729       end
7730 c--------------------------------------------------------------------------
7731       double precision function eello6(i,j,k,l,jj,kk)
7732       implicit real*8 (a-h,o-z)
7733       include 'DIMENSIONS'
7734       include 'COMMON.IOUNITS'
7735       include 'COMMON.CHAIN'
7736       include 'COMMON.DERIV'
7737       include 'COMMON.INTERACT'
7738       include 'COMMON.CONTACTS'
7739       include 'COMMON.TORSION'
7740       include 'COMMON.VAR'
7741       include 'COMMON.GEO'
7742       include 'COMMON.FFIELD'
7743       double precision ggg1(3),ggg2(3)
7744 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7745 cd        eello6=0.0d0
7746 cd        return
7747 cd      endif
7748 cd      write (iout,*)
7749 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
7750 cd     &   ' and',k,l
7751       eello6_1=0.0d0
7752       eello6_2=0.0d0
7753       eello6_3=0.0d0
7754       eello6_4=0.0d0
7755       eello6_5=0.0d0
7756       eello6_6=0.0d0
7757 cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7758 cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7759       do iii=1,2
7760         do kkk=1,5
7761           do lll=1,3
7762             derx(lll,kkk,iii)=0.0d0
7763           enddo
7764         enddo
7765       enddo
7766 cd      eij=facont_hb(jj,i)
7767 cd      ekl=facont_hb(kk,k)
7768 cd      ekont=eij*ekl
7769 cd      eij=1.0d0
7770 cd      ekl=1.0d0
7771 cd      ekont=1.0d0
7772       if (l.eq.j+1) then
7773         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7774         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7775         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7776         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7777         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
7778         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
7779       else
7780         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7781         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
7782         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
7783         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7784         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
7785           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7786         else
7787           eello6_5=0.0d0
7788         endif
7789         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
7790       endif
7791 C If turn contributions are considered, they will be handled separately.
7792       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
7793 cd      write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
7794 cd      write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
7795 cd      write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
7796 cd      write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
7797 cd      write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
7798 cd      write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
7799 cd      goto 1112
7800       if (j.lt.nres-1) then
7801         j1=j+1
7802         j2=j-1
7803       else
7804         j1=j-1
7805         j2=j-2
7806       endif
7807       if (l.lt.nres-1) then
7808         l1=l+1
7809         l2=l-1
7810       else
7811         l1=l-1
7812         l2=l-2
7813       endif
7814       do ll=1,3
7815 cgrad        ggg1(ll)=eel6*g_contij(ll,1)
7816 cgrad        ggg2(ll)=eel6*g_contij(ll,2)
7817 cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
7818 cgrad        ghalf=0.5d0*ggg1(ll)
7819 cd        ghalf=0.0d0
7820         gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
7821         gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
7822         gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
7823         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
7824         gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
7825         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
7826         gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
7827         gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
7828 cgrad        ghalf=0.5d0*ggg2(ll)
7829 cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
7830 cd        ghalf=0.0d0
7831         gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
7832         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
7833         gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
7834         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
7835         gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
7836         gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
7837       enddo
7838 cd      goto 1112
7839 cgrad      do m=i+1,j-1
7840 cgrad        do ll=1,3
7841 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
7842 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
7843 cgrad        enddo
7844 cgrad      enddo
7845 cgrad      do m=k+1,l-1
7846 cgrad        do ll=1,3
7847 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
7848 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
7849 cgrad        enddo
7850 cgrad      enddo
7851 cgrad1112  continue
7852 cgrad      do m=i+2,j2
7853 cgrad        do ll=1,3
7854 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
7855 cgrad        enddo
7856 cgrad      enddo
7857 cgrad      do m=k+2,l2
7858 cgrad        do ll=1,3
7859 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
7860 cgrad        enddo
7861 cgrad      enddo
7862 cd      do iii=1,nres-3
7863 cd        write (2,*) iii,g_corr6_loc(iii)
7864 cd      enddo
7865       eello6=ekont*eel6
7866 cd      write (2,*) 'ekont',ekont
7867 cd      write (iout,*) 'eello6',ekont*eel6
7868       return
7869       end
7870 c--------------------------------------------------------------------------
7871       double precision function eello6_graph1(i,j,k,l,imat,swap)
7872       implicit real*8 (a-h,o-z)
7873       include 'DIMENSIONS'
7874       include 'COMMON.IOUNITS'
7875       include 'COMMON.CHAIN'
7876       include 'COMMON.DERIV'
7877       include 'COMMON.INTERACT'
7878       include 'COMMON.CONTACTS'
7879       include 'COMMON.TORSION'
7880       include 'COMMON.VAR'
7881       include 'COMMON.GEO'
7882       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
7883       logical swap
7884       logical lprn
7885       common /kutas/ lprn
7886 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7887 C                                                                              C
7888 C      Parallel       Antiparallel                                             C
7889 C                                                                              C
7890 C          o             o                                                     C
7891 C         /l\           /j\                                                    C
7892 C        /   \         /   \                                                   C
7893 C       /| o |         | o |\                                                  C
7894 C     \ j|/k\|  /   \  |/k\|l /                                                C
7895 C      \ /   \ /     \ /   \ /                                                 C
7896 C       o     o       o     o                                                  C
7897 C       i             i                                                        C
7898 C                                                                              C
7899 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7900       itk=itortyp(itype(k))
7901       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
7902       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
7903       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
7904       call transpose2(EUgC(1,1,k),auxmat(1,1))
7905       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
7906       vv1(1)=pizda1(1,1)-pizda1(2,2)
7907       vv1(2)=pizda1(1,2)+pizda1(2,1)
7908       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
7909       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
7910       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
7911       s5=scalar2(vv(1),Dtobr2(1,i))
7912 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
7913       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
7914       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
7915      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
7916      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
7917      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
7918      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
7919      & +scalar2(vv(1),Dtobr2der(1,i)))
7920       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
7921       vv1(1)=pizda1(1,1)-pizda1(2,2)
7922       vv1(2)=pizda1(1,2)+pizda1(2,1)
7923       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
7924       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
7925       if (l.eq.j+1) then
7926         g_corr6_loc(l-1)=g_corr6_loc(l-1)
7927      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
7928      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
7929      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
7930      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
7931       else
7932         g_corr6_loc(j-1)=g_corr6_loc(j-1)
7933      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
7934      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
7935      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
7936      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
7937       endif
7938       call transpose2(EUgCder(1,1,k),auxmat(1,1))
7939       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
7940       vv1(1)=pizda1(1,1)-pizda1(2,2)
7941       vv1(2)=pizda1(1,2)+pizda1(2,1)
7942       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
7943      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
7944      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
7945      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
7946       do iii=1,2
7947         if (swap) then
7948           ind=3-iii
7949         else
7950           ind=iii
7951         endif
7952         do kkk=1,5
7953           do lll=1,3
7954             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
7955             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
7956             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
7957             call transpose2(EUgC(1,1,k),auxmat(1,1))
7958             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
7959      &        pizda1(1,1))
7960             vv1(1)=pizda1(1,1)-pizda1(2,2)
7961             vv1(2)=pizda1(1,2)+pizda1(2,1)
7962             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
7963             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
7964      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
7965             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
7966      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
7967             s5=scalar2(vv(1),Dtobr2(1,i))
7968             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
7969           enddo
7970         enddo
7971       enddo
7972       return
7973       end
7974 c----------------------------------------------------------------------------
7975       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
7976       implicit real*8 (a-h,o-z)
7977       include 'DIMENSIONS'
7978       include 'COMMON.IOUNITS'
7979       include 'COMMON.CHAIN'
7980       include 'COMMON.DERIV'
7981       include 'COMMON.INTERACT'
7982       include 'COMMON.CONTACTS'
7983       include 'COMMON.TORSION'
7984       include 'COMMON.VAR'
7985       include 'COMMON.GEO'
7986       logical swap
7987       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
7988      & auxvec1(2),auxvec2(1),auxmat1(2,2)
7989       logical lprn
7990       common /kutas/ lprn
7991 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7992 C                                                                              C
7993 C      Parallel       Antiparallel                                             C
7994 C                                                                              C
7995 C          o             o                                                     C
7996 C     \   /l\           /j\   /                                                C
7997 C      \ /   \         /   \ /                                                 C
7998 C       o| o |         | o |o                                                  C
7999 C     \ j|/k\|      \  |/k\|l                                                  C
8000 C      \ /   \       \ /   \                                                   C
8001 C       o             o                                                        C
8002 C       i             i                                                        C
8003 C                                                                              C
8004 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8005 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8006 C AL 7/4/01 s1 would occur in the sixth-order moment,
8007 C           but not in a cluster cumulant
8008 #ifdef MOMENT
8009       s1=dip(1,jj,i)*dip(1,kk,k)
8010 #endif
8011       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8012       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8013       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8014       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8015       call transpose2(EUg(1,1,k),auxmat(1,1))
8016       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8017       vv(1)=pizda(1,1)-pizda(2,2)
8018       vv(2)=pizda(1,2)+pizda(2,1)
8019       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8020 cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8021 #ifdef MOMENT
8022       eello6_graph2=-(s1+s2+s3+s4)
8023 #else
8024       eello6_graph2=-(s2+s3+s4)
8025 #endif
8026 c      eello6_graph2=-s3
8027 C Derivatives in gamma(i-1)
8028       if (i.gt.1) then
8029 #ifdef MOMENT
8030         s1=dipderg(1,jj,i)*dip(1,kk,k)
8031 #endif
8032         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8033         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8034         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8035         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8036 #ifdef MOMENT
8037         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8038 #else
8039         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8040 #endif
8041 c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8042       endif
8043 C Derivatives in gamma(k-1)
8044 #ifdef MOMENT
8045       s1=dip(1,jj,i)*dipderg(1,kk,k)
8046 #endif
8047       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8048       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8049       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8050       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8051       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8052       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8053       vv(1)=pizda(1,1)-pizda(2,2)
8054       vv(2)=pizda(1,2)+pizda(2,1)
8055       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8056 #ifdef MOMENT
8057       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8058 #else
8059       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8060 #endif
8061 c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8062 C Derivatives in gamma(j-1) or gamma(l-1)
8063       if (j.gt.1) then
8064 #ifdef MOMENT
8065         s1=dipderg(3,jj,i)*dip(1,kk,k)
8066 #endif
8067         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8068         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8069         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8070         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8071         vv(1)=pizda(1,1)-pizda(2,2)
8072         vv(2)=pizda(1,2)+pizda(2,1)
8073         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8074 #ifdef MOMENT
8075         if (swap) then
8076           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8077         else
8078           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8079         endif
8080 #endif
8081         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8082 c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8083       endif
8084 C Derivatives in gamma(l-1) or gamma(j-1)
8085       if (l.gt.1) then
8086 #ifdef MOMENT
8087         s1=dip(1,jj,i)*dipderg(3,kk,k)
8088 #endif
8089         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8090         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8091         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8092         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8093         call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8094         vv(1)=pizda(1,1)-pizda(2,2)
8095         vv(2)=pizda(1,2)+pizda(2,1)
8096         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8097 #ifdef MOMENT
8098         if (swap) then
8099           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8100         else
8101           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8102         endif
8103 #endif
8104         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8105 c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8106       endif
8107 C Cartesian derivatives.
8108       if (lprn) then
8109         write (2,*) 'In eello6_graph2'
8110         do iii=1,2
8111           write (2,*) 'iii=',iii
8112           do kkk=1,5
8113             write (2,*) 'kkk=',kkk
8114             do jjj=1,2
8115               write (2,'(3(2f10.5),5x)')
8116      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8117             enddo
8118           enddo
8119         enddo
8120       endif
8121       do iii=1,2
8122         do kkk=1,5
8123           do lll=1,3
8124 #ifdef MOMENT
8125             if (iii.eq.1) then
8126               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8127             else
8128               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8129             endif
8130 #endif
8131             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8132      &        auxvec(1))
8133             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8134             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8135      &        auxvec(1))
8136             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8137             call transpose2(EUg(1,1,k),auxmat(1,1))
8138             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8139      &        pizda(1,1))
8140             vv(1)=pizda(1,1)-pizda(2,2)
8141             vv(2)=pizda(1,2)+pizda(2,1)
8142             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8143 cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8144 #ifdef MOMENT
8145             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8146 #else
8147             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8148 #endif
8149             if (swap) then
8150               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8151             else
8152               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8153             endif
8154           enddo
8155         enddo
8156       enddo
8157       return
8158       end
8159 c----------------------------------------------------------------------------
8160       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8161       implicit real*8 (a-h,o-z)
8162       include 'DIMENSIONS'
8163       include 'COMMON.IOUNITS'
8164       include 'COMMON.CHAIN'
8165       include 'COMMON.DERIV'
8166       include 'COMMON.INTERACT'
8167       include 'COMMON.CONTACTS'
8168       include 'COMMON.TORSION'
8169       include 'COMMON.VAR'
8170       include 'COMMON.GEO'
8171       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8172       logical swap
8173 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8174 C                                                                              C
8175 C      Parallel       Antiparallel                                             C
8176 C                                                                              C
8177 C          o             o                                                     C
8178 C         /l\   /   \   /j\                                                    C
8179 C        /   \ /     \ /   \                                                   C
8180 C       /| o |o       o| o |\                                                  C
8181 C       j|/k\|  /      |/k\|l /                                                C
8182 C        /   \ /       /   \ /                                                 C
8183 C       /     o       /     o                                                  C
8184 C       i             i                                                        C
8185 C                                                                              C
8186 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8187 C
8188 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8189 C           energy moment and not to the cluster cumulant.
8190       iti=itortyp(itype(i))
8191       if (j.lt.nres-1) then
8192         itj1=itortyp(itype(j+1))
8193       else
8194         itj1=ntortyp+1
8195       endif
8196       itk=itortyp(itype(k))
8197       itk1=itortyp(itype(k+1))
8198       if (l.lt.nres-1) then
8199         itl1=itortyp(itype(l+1))
8200       else
8201         itl1=ntortyp+1
8202       endif
8203 #ifdef MOMENT
8204       s1=dip(4,jj,i)*dip(4,kk,k)
8205 #endif
8206       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8207       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8208       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8209       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8210       call transpose2(EE(1,1,itk),auxmat(1,1))
8211       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8212       vv(1)=pizda(1,1)+pizda(2,2)
8213       vv(2)=pizda(2,1)-pizda(1,2)
8214       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8215 cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8216 cd     & "sum",-(s2+s3+s4)
8217 #ifdef MOMENT
8218       eello6_graph3=-(s1+s2+s3+s4)
8219 #else
8220       eello6_graph3=-(s2+s3+s4)
8221 #endif
8222 c      eello6_graph3=-s4
8223 C Derivatives in gamma(k-1)
8224       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8225       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8226       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8227       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8228 C Derivatives in gamma(l-1)
8229       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8230       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8231       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8232       vv(1)=pizda(1,1)+pizda(2,2)
8233       vv(2)=pizda(2,1)-pizda(1,2)
8234       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8235       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8236 C Cartesian derivatives.
8237       do iii=1,2
8238         do kkk=1,5
8239           do lll=1,3
8240 #ifdef MOMENT
8241             if (iii.eq.1) then
8242               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8243             else
8244               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8245             endif
8246 #endif
8247             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8248      &        auxvec(1))
8249             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8250             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8251      &        auxvec(1))
8252             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8253             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8254      &        pizda(1,1))
8255             vv(1)=pizda(1,1)+pizda(2,2)
8256             vv(2)=pizda(2,1)-pizda(1,2)
8257             s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8258 #ifdef MOMENT
8259             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8260 #else
8261             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8262 #endif
8263             if (swap) then
8264               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8265             else
8266               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8267             endif
8268 c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8269           enddo
8270         enddo
8271       enddo
8272       return
8273       end
8274 c----------------------------------------------------------------------------
8275       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8276       implicit real*8 (a-h,o-z)
8277       include 'DIMENSIONS'
8278       include 'COMMON.IOUNITS'
8279       include 'COMMON.CHAIN'
8280       include 'COMMON.DERIV'
8281       include 'COMMON.INTERACT'
8282       include 'COMMON.CONTACTS'
8283       include 'COMMON.TORSION'
8284       include 'COMMON.VAR'
8285       include 'COMMON.GEO'
8286       include 'COMMON.FFIELD'
8287       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8288      & auxvec1(2),auxmat1(2,2)
8289       logical swap
8290 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8291 C                                                                              C
8292 C      Parallel       Antiparallel                                             C
8293 C                                                                              C
8294 C          o             o                                                     C
8295 C         /l\   /   \   /j\                                                    C
8296 C        /   \ /     \ /   \                                                   C
8297 C       /| o |o       o| o |\                                                  C
8298 C     \ j|/k\|      \  |/k\|l                                                  C
8299 C      \ /   \       \ /   \                                                   C
8300 C       o     \       o     \                                                  C
8301 C       i             i                                                        C
8302 C                                                                              C
8303 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8304 C
8305 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8306 C           energy moment and not to the cluster cumulant.
8307 cd      write (2,*) 'eello_graph4: wturn6',wturn6
8308       iti=itortyp(itype(i))
8309       itj=itortyp(itype(j))
8310       if (j.lt.nres-1) then
8311         itj1=itortyp(itype(j+1))
8312       else
8313         itj1=ntortyp+1
8314       endif
8315       itk=itortyp(itype(k))
8316       if (k.lt.nres-1) then
8317         itk1=itortyp(itype(k+1))
8318       else
8319         itk1=ntortyp+1
8320       endif
8321       itl=itortyp(itype(l))
8322       if (l.lt.nres-1) then
8323         itl1=itortyp(itype(l+1))
8324       else
8325         itl1=ntortyp+1
8326       endif
8327 cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8328 cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8329 cd     & ' itl',itl,' itl1',itl1
8330 #ifdef MOMENT
8331       if (imat.eq.1) then
8332         s1=dip(3,jj,i)*dip(3,kk,k)
8333       else
8334         s1=dip(2,jj,j)*dip(2,kk,l)
8335       endif
8336 #endif
8337       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8338       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8339       if (j.eq.l+1) then
8340         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8341         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8342       else
8343         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8344         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8345       endif
8346       call transpose2(EUg(1,1,k),auxmat(1,1))
8347       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8348       vv(1)=pizda(1,1)-pizda(2,2)
8349       vv(2)=pizda(2,1)+pizda(1,2)
8350       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8351 cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8352 #ifdef MOMENT
8353       eello6_graph4=-(s1+s2+s3+s4)
8354 #else
8355       eello6_graph4=-(s2+s3+s4)
8356 #endif
8357 C Derivatives in gamma(i-1)
8358       if (i.gt.1) then
8359 #ifdef MOMENT
8360         if (imat.eq.1) then
8361           s1=dipderg(2,jj,i)*dip(3,kk,k)
8362         else
8363           s1=dipderg(4,jj,j)*dip(2,kk,l)
8364         endif
8365 #endif
8366         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8367         if (j.eq.l+1) then
8368           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8369           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8370         else
8371           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8372           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8373         endif
8374         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8375         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8376 cd          write (2,*) 'turn6 derivatives'
8377 #ifdef MOMENT
8378           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8379 #else
8380           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8381 #endif
8382         else
8383 #ifdef MOMENT
8384           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8385 #else
8386           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8387 #endif
8388         endif
8389       endif
8390 C Derivatives in gamma(k-1)
8391 #ifdef MOMENT
8392       if (imat.eq.1) then
8393         s1=dip(3,jj,i)*dipderg(2,kk,k)
8394       else
8395         s1=dip(2,jj,j)*dipderg(4,kk,l)
8396       endif
8397 #endif
8398       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8399       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8400       if (j.eq.l+1) then
8401         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8402         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8403       else
8404         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8405         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8406       endif
8407       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8408       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8409       vv(1)=pizda(1,1)-pizda(2,2)
8410       vv(2)=pizda(2,1)+pizda(1,2)
8411       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8412       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8413 #ifdef MOMENT
8414         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8415 #else
8416         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8417 #endif
8418       else
8419 #ifdef MOMENT
8420         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8421 #else
8422         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8423 #endif
8424       endif
8425 C Derivatives in gamma(j-1) or gamma(l-1)
8426       if (l.eq.j+1 .and. l.gt.1) then
8427         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8428         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8429         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8430         vv(1)=pizda(1,1)-pizda(2,2)
8431         vv(2)=pizda(2,1)+pizda(1,2)
8432         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8433         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8434       else if (j.gt.1) then
8435         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8436         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8437         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8438         vv(1)=pizda(1,1)-pizda(2,2)
8439         vv(2)=pizda(2,1)+pizda(1,2)
8440         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8441         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8442           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8443         else
8444           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8445         endif
8446       endif
8447 C Cartesian derivatives.
8448       do iii=1,2
8449         do kkk=1,5
8450           do lll=1,3
8451 #ifdef MOMENT
8452             if (iii.eq.1) then
8453               if (imat.eq.1) then
8454                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8455               else
8456                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8457               endif
8458             else
8459               if (imat.eq.1) then
8460                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8461               else
8462                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8463               endif
8464             endif
8465 #endif
8466             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8467      &        auxvec(1))
8468             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8469             if (j.eq.l+1) then
8470               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8471      &          b1(1,itj1),auxvec(1))
8472               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8473             else
8474               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8475      &          b1(1,itl1),auxvec(1))
8476               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8477             endif
8478             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8479      &        pizda(1,1))
8480             vv(1)=pizda(1,1)-pizda(2,2)
8481             vv(2)=pizda(2,1)+pizda(1,2)
8482             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8483             if (swap) then
8484               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8485 #ifdef MOMENT
8486                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8487      &             -(s1+s2+s4)
8488 #else
8489                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8490      &             -(s2+s4)
8491 #endif
8492                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8493               else
8494 #ifdef MOMENT
8495                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8496 #else
8497                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8498 #endif
8499                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8500               endif
8501             else
8502 #ifdef MOMENT
8503               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8504 #else
8505               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8506 #endif
8507               if (l.eq.j+1) then
8508                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8509               else
8510                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8511               endif
8512             endif
8513           enddo
8514         enddo
8515       enddo
8516       return
8517       end
8518 c----------------------------------------------------------------------------
8519       double precision function eello_turn6(i,jj,kk)
8520       implicit real*8 (a-h,o-z)
8521       include 'DIMENSIONS'
8522       include 'COMMON.IOUNITS'
8523       include 'COMMON.CHAIN'
8524       include 'COMMON.DERIV'
8525       include 'COMMON.INTERACT'
8526       include 'COMMON.CONTACTS'
8527       include 'COMMON.TORSION'
8528       include 'COMMON.VAR'
8529       include 'COMMON.GEO'
8530       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8531      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8532      &  ggg1(3),ggg2(3)
8533       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8534      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8535 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8536 C           the respective energy moment and not to the cluster cumulant.
8537       s1=0.0d0
8538       s8=0.0d0
8539       s13=0.0d0
8540 c
8541       eello_turn6=0.0d0
8542       j=i+4
8543       k=i+1
8544       l=i+3
8545       iti=itortyp(itype(i))
8546       itk=itortyp(itype(k))
8547       itk1=itortyp(itype(k+1))
8548       itl=itortyp(itype(l))
8549       itj=itortyp(itype(j))
8550 cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8551 cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
8552 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8553 cd        eello6=0.0d0
8554 cd        return
8555 cd      endif
8556 cd      write (iout,*)
8557 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
8558 cd     &   ' and',k,l
8559 cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
8560       do iii=1,2
8561         do kkk=1,5
8562           do lll=1,3
8563             derx_turn(lll,kkk,iii)=0.0d0
8564           enddo
8565         enddo
8566       enddo
8567 cd      eij=1.0d0
8568 cd      ekl=1.0d0
8569 cd      ekont=1.0d0
8570       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8571 cd      eello6_5=0.0d0
8572 cd      write (2,*) 'eello6_5',eello6_5
8573 #ifdef MOMENT
8574       call transpose2(AEA(1,1,1),auxmat(1,1))
8575       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8576       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8577       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8578 #endif
8579       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8580       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8581       s2 = scalar2(b1(1,itk),vtemp1(1))
8582 #ifdef MOMENT
8583       call transpose2(AEA(1,1,2),atemp(1,1))
8584       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8585       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8586       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8587 #endif
8588       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8589       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8590       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8591 #ifdef MOMENT
8592       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8593       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8594       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8595       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8596       ss13 = scalar2(b1(1,itk),vtemp4(1))
8597       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8598 #endif
8599 c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8600 c      s1=0.0d0
8601 c      s2=0.0d0
8602 c      s8=0.0d0
8603 c      s12=0.0d0
8604 c      s13=0.0d0
8605       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8606 C Derivatives in gamma(i+2)
8607       s1d =0.0d0
8608       s8d =0.0d0
8609 #ifdef MOMENT
8610       call transpose2(AEA(1,1,1),auxmatd(1,1))
8611       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8612       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8613       call transpose2(AEAderg(1,1,2),atempd(1,1))
8614       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8615       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8616 #endif
8617       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8618       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8619       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8620 c      s1d=0.0d0
8621 c      s2d=0.0d0
8622 c      s8d=0.0d0
8623 c      s12d=0.0d0
8624 c      s13d=0.0d0
8625       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8626 C Derivatives in gamma(i+3)
8627 #ifdef MOMENT
8628       call transpose2(AEA(1,1,1),auxmatd(1,1))
8629       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8630       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8631       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8632 #endif
8633       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8634       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8635       s2d = scalar2(b1(1,itk),vtemp1d(1))
8636 #ifdef MOMENT
8637       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8638       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8639 #endif
8640       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8641 #ifdef MOMENT
8642       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8643       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8644       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8645 #endif
8646 c      s1d=0.0d0
8647 c      s2d=0.0d0
8648 c      s8d=0.0d0
8649 c      s12d=0.0d0
8650 c      s13d=0.0d0
8651 #ifdef MOMENT
8652       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8653      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8654 #else
8655       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8656      &               -0.5d0*ekont*(s2d+s12d)
8657 #endif
8658 C Derivatives in gamma(i+4)
8659       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8660       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8661       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8662 #ifdef MOMENT
8663       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8664       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8665       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8666 #endif
8667 c      s1d=0.0d0
8668 c      s2d=0.0d0
8669 c      s8d=0.0d0
8670 C      s12d=0.0d0
8671 c      s13d=0.0d0
8672 #ifdef MOMENT
8673       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8674 #else
8675       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8676 #endif
8677 C Derivatives in gamma(i+5)
8678 #ifdef MOMENT
8679       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8680       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8681       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8682 #endif
8683       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8684       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8685       s2d = scalar2(b1(1,itk),vtemp1d(1))
8686 #ifdef MOMENT
8687       call transpose2(AEA(1,1,2),atempd(1,1))
8688       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8689       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8690 #endif
8691       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8692       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8693 #ifdef MOMENT
8694       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8695       ss13d = scalar2(b1(1,itk),vtemp4d(1))
8696       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8697 #endif
8698 c      s1d=0.0d0
8699 c      s2d=0.0d0
8700 c      s8d=0.0d0
8701 c      s12d=0.0d0
8702 c      s13d=0.0d0
8703 #ifdef MOMENT
8704       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8705      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8706 #else
8707       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8708      &               -0.5d0*ekont*(s2d+s12d)
8709 #endif
8710 C Cartesian derivatives
8711       do iii=1,2
8712         do kkk=1,5
8713           do lll=1,3
8714 #ifdef MOMENT
8715             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8716             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8717             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8718 #endif
8719             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8720             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8721      &          vtemp1d(1))
8722             s2d = scalar2(b1(1,itk),vtemp1d(1))
8723 #ifdef MOMENT
8724             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8725             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8726             s8d = -(atempd(1,1)+atempd(2,2))*
8727      &           scalar2(cc(1,1,itl),vtemp2(1))
8728 #endif
8729             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8730      &           auxmatd(1,1))
8731             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8732             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8733 c      s1d=0.0d0
8734 c      s2d=0.0d0
8735 c      s8d=0.0d0
8736 c      s12d=0.0d0
8737 c      s13d=0.0d0
8738 #ifdef MOMENT
8739             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8740      &        - 0.5d0*(s1d+s2d)
8741 #else
8742             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8743      &        - 0.5d0*s2d
8744 #endif
8745 #ifdef MOMENT
8746             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8747      &        - 0.5d0*(s8d+s12d)
8748 #else
8749             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8750      &        - 0.5d0*s12d
8751 #endif
8752           enddo
8753         enddo
8754       enddo
8755 #ifdef MOMENT
8756       do kkk=1,5
8757         do lll=1,3
8758           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8759      &      achuj_tempd(1,1))
8760           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8761           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8762           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8763           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8764           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8765      &      vtemp4d(1))
8766           ss13d = scalar2(b1(1,itk),vtemp4d(1))
8767           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8768           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8769         enddo
8770       enddo
8771 #endif
8772 cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8773 cd     &  16*eel_turn6_num
8774 cd      goto 1112
8775       if (j.lt.nres-1) then
8776         j1=j+1
8777         j2=j-1
8778       else
8779         j1=j-1
8780         j2=j-2
8781       endif
8782       if (l.lt.nres-1) then
8783         l1=l+1
8784         l2=l-1
8785       else
8786         l1=l-1
8787         l2=l-2
8788       endif
8789       do ll=1,3
8790 cgrad        ggg1(ll)=eel_turn6*g_contij(ll,1)
8791 cgrad        ggg2(ll)=eel_turn6*g_contij(ll,2)
8792 cgrad        ghalf=0.5d0*ggg1(ll)
8793 cd        ghalf=0.0d0
8794         gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
8795         gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
8796         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
8797      &    +ekont*derx_turn(ll,2,1)
8798         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
8799         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
8800      &    +ekont*derx_turn(ll,4,1)
8801         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
8802         gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
8803         gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
8804 cgrad        ghalf=0.5d0*ggg2(ll)
8805 cd        ghalf=0.0d0
8806         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
8807      &    +ekont*derx_turn(ll,2,2)
8808         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
8809         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
8810      &    +ekont*derx_turn(ll,4,2)
8811         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
8812         gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
8813         gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
8814       enddo
8815 cd      goto 1112
8816 cgrad      do m=i+1,j-1
8817 cgrad        do ll=1,3
8818 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
8819 cgrad        enddo
8820 cgrad      enddo
8821 cgrad      do m=k+1,l-1
8822 cgrad        do ll=1,3
8823 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
8824 cgrad        enddo
8825 cgrad      enddo
8826 cgrad1112  continue
8827 cgrad      do m=i+2,j2
8828 cgrad        do ll=1,3
8829 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
8830 cgrad        enddo
8831 cgrad      enddo
8832 cgrad      do m=k+2,l2
8833 cgrad        do ll=1,3
8834 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
8835 cgrad        enddo
8836 cgrad      enddo
8837 cd      do iii=1,nres-3
8838 cd        write (2,*) iii,g_corr6_loc(iii)
8839 cd      enddo
8840       eello_turn6=ekont*eel_turn6
8841 cd      write (2,*) 'ekont',ekont
8842 cd      write (2,*) 'eel_turn6',ekont*eel_turn6
8843       return
8844       end
8845
8846 C-----------------------------------------------------------------------------
8847       double precision function scalar(u,v)
8848 !DIR$ INLINEALWAYS scalar
8849 #ifndef OSF
8850 cDEC$ ATTRIBUTES FORCEINLINE::scalar
8851 #endif
8852       implicit none
8853       double precision u(3),v(3)
8854 cd      double precision sc
8855 cd      integer i
8856 cd      sc=0.0d0
8857 cd      do i=1,3
8858 cd        sc=sc+u(i)*v(i)
8859 cd      enddo
8860 cd      scalar=sc
8861
8862       scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
8863       return
8864       end
8865 crc-------------------------------------------------
8866       SUBROUTINE MATVEC2(A1,V1,V2)
8867 !DIR$ INLINEALWAYS MATVEC2
8868 #ifndef OSF
8869 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
8870 #endif
8871       implicit real*8 (a-h,o-z)
8872       include 'DIMENSIONS'
8873       DIMENSION A1(2,2),V1(2),V2(2)
8874 c      DO 1 I=1,2
8875 c        VI=0.0
8876 c        DO 3 K=1,2
8877 c    3     VI=VI+A1(I,K)*V1(K)
8878 c        Vaux(I)=VI
8879 c    1 CONTINUE
8880
8881       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
8882       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
8883
8884       v2(1)=vaux1
8885       v2(2)=vaux2
8886       END
8887 C---------------------------------------
8888       SUBROUTINE MATMAT2(A1,A2,A3)
8889 #ifndef OSF
8890 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
8891 #endif
8892       implicit real*8 (a-h,o-z)
8893       include 'DIMENSIONS'
8894       DIMENSION A1(2,2),A2(2,2),A3(2,2)
8895 c      DIMENSION AI3(2,2)
8896 c        DO  J=1,2
8897 c          A3IJ=0.0
8898 c          DO K=1,2
8899 c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
8900 c          enddo
8901 c          A3(I,J)=A3IJ
8902 c       enddo
8903 c      enddo
8904
8905       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
8906       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
8907       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
8908       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
8909
8910       A3(1,1)=AI3_11
8911       A3(2,1)=AI3_21
8912       A3(1,2)=AI3_12
8913       A3(2,2)=AI3_22
8914       END
8915
8916 c-------------------------------------------------------------------------
8917       double precision function scalar2(u,v)
8918 !DIR$ INLINEALWAYS scalar2
8919       implicit none
8920       double precision u(2),v(2)
8921       double precision sc
8922       integer i
8923       scalar2=u(1)*v(1)+u(2)*v(2)
8924       return
8925       end
8926
8927 C-----------------------------------------------------------------------------
8928
8929       subroutine transpose2(a,at)
8930 !DIR$ INLINEALWAYS transpose2
8931 #ifndef OSF
8932 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
8933 #endif
8934       implicit none
8935       double precision a(2,2),at(2,2)
8936       at(1,1)=a(1,1)
8937       at(1,2)=a(2,1)
8938       at(2,1)=a(1,2)
8939       at(2,2)=a(2,2)
8940       return
8941       end
8942 c--------------------------------------------------------------------------
8943       subroutine transpose(n,a,at)
8944       implicit none
8945       integer n,i,j
8946       double precision a(n,n),at(n,n)
8947       do i=1,n
8948         do j=1,n
8949           at(j,i)=a(i,j)
8950         enddo
8951       enddo
8952       return
8953       end
8954 C---------------------------------------------------------------------------
8955       subroutine prodmat3(a1,a2,kk,transp,prod)
8956 !DIR$ INLINEALWAYS prodmat3
8957 #ifndef OSF
8958 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
8959 #endif
8960       implicit none
8961       integer i,j
8962       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
8963       logical transp
8964 crc      double precision auxmat(2,2),prod_(2,2)
8965
8966       if (transp) then
8967 crc        call transpose2(kk(1,1),auxmat(1,1))
8968 crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
8969 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
8970
8971            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
8972      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
8973            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
8974      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
8975            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
8976      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
8977            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
8978      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
8979
8980       else
8981 crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
8982 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
8983
8984            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
8985      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
8986            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
8987      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
8988            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
8989      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
8990            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
8991      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
8992
8993       endif
8994 c      call transpose2(a2(1,1),a2t(1,1))
8995
8996 crc      print *,transp
8997 crc      print *,((prod_(i,j),i=1,2),j=1,2)
8998 crc      print *,((prod(i,j),i=1,2),j=1,2)
8999
9000       return
9001       end
9002