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       do i=iphid_start,iphid_end
5660         if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
5661      &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
5662         itori=itortyp(itype(i-2))
5663         itori1=itortyp(itype(i-1))
5664         itori2=itortyp(itype(i))
5665         phii=phi(i)
5666         phii1=phi(i+1)
5667         gloci1=0.0D0
5668         gloci2=0.0D0
5669         iblock=1
5670         if (iabs(itype(i+1)).eq.20) iblock=2
5671
5672 C Regular cosine and sine terms
5673         do j=1,ntermd_1(itori,itori1,itori2,iblock)
5674           v1cij=v1c(1,j,itori,itori1,itori2,iblock)
5675           v1sij=v1s(1,j,itori,itori1,itori2,iblock)
5676           v2cij=v1c(2,j,itori,itori1,itori2,iblock)
5677           v2sij=v1s(2,j,itori,itori1,itori2,iblock)
5678           cosphi1=dcos(j*phii)
5679           sinphi1=dsin(j*phii)
5680           cosphi2=dcos(j*phii1)
5681           sinphi2=dsin(j*phii1)
5682           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5683      &     v2cij*cosphi2+v2sij*sinphi2
5684           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5685           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5686         enddo
5687         do k=2,ntermd_2(itori,itori1,itori2,iblock)
5688           do l=1,k-1
5689             v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
5690             v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
5691             v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
5692             v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
5693             cosphi1p2=dcos(l*phii+(k-l)*phii1)
5694             cosphi1m2=dcos(l*phii-(k-l)*phii1)
5695             sinphi1p2=dsin(l*phii+(k-l)*phii1)
5696             sinphi1m2=dsin(l*phii-(k-l)*phii1)
5697             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5698      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
5699             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5700      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5701             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5702      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5703           enddo
5704         enddo
5705         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5706         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5707       enddo
5708       return
5709       end
5710 #endif
5711 c------------------------------------------------------------------------------
5712       subroutine eback_sc_corr(esccor)
5713 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5714 c        conformational states; temporarily implemented as differences
5715 c        between UNRES torsional potentials (dependent on three types of
5716 c        residues) and the torsional potentials dependent on all 20 types
5717 c        of residues computed from AM1  energy surfaces of terminally-blocked
5718 c        amino-acid residues.
5719       implicit real*8 (a-h,o-z)
5720       include 'DIMENSIONS'
5721       include 'COMMON.VAR'
5722       include 'COMMON.GEO'
5723       include 'COMMON.LOCAL'
5724       include 'COMMON.TORSION'
5725       include 'COMMON.SCCOR'
5726       include 'COMMON.INTERACT'
5727       include 'COMMON.DERIV'
5728       include 'COMMON.CHAIN'
5729       include 'COMMON.NAMES'
5730       include 'COMMON.IOUNITS'
5731       include 'COMMON.FFIELD'
5732       include 'COMMON.CONTROL'
5733       logical lprn
5734 C Set lprn=.true. for debugging
5735       lprn=.false.
5736 c      lprn=.true.
5737 c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end
5738       esccor=0.0D0
5739       do i=itau_start,itau_end
5740         esccor_ii=0.0D0
5741         isccori=isccortyp(itype(i-2))
5742         isccori1=isccortyp(itype(i-1))
5743 c      write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
5744         phii=phi(i)
5745         do intertyp=1,3 !intertyp
5746 cc Added 09 May 2012 (Adasko)
5747 cc  Intertyp means interaction type of backbone mainchain correlation:
5748 c   1 = SC...Ca...Ca...Ca
5749 c   2 = Ca...Ca...Ca...SC
5750 c   3 = SC...Ca...Ca...SCi
5751         gloci=0.0D0
5752         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5753      &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
5754      &      (itype(i-1).eq.ntyp1)))
5755      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5756      &     .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
5757      &     .or.(itype(i).eq.ntyp1)))
5758      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5759      &      (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
5760      &      (itype(i-3).eq.ntyp1)))) cycle
5761         if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
5762         if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
5763      & cycle
5764        do j=1,nterm_sccor(isccori,isccori1)
5765           v1ij=v1sccor(j,intertyp,isccori,isccori1)
5766           v2ij=v2sccor(j,intertyp,isccori,isccori1)
5767           cosphi=dcos(j*tauangle(intertyp,i))
5768           sinphi=dsin(j*tauangle(intertyp,i))
5769           esccor=esccor+v1ij*cosphi+v2ij*sinphi
5770           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5771         enddo
5772 c      write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
5773         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
5774         if (lprn)
5775      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5776      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
5777      &  (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
5778      & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
5779         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
5780        enddo !intertyp
5781       enddo
5782
5783       return
5784       end
5785 c----------------------------------------------------------------------------
5786       subroutine multibody(ecorr)
5787 C This subroutine calculates multi-body contributions to energy following
5788 C the idea of Skolnick et al. If side chains I and J make a contact and
5789 C at the same time side chains I+1 and J+1 make a contact, an extra
5790 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
5791       implicit real*8 (a-h,o-z)
5792       include 'DIMENSIONS'
5793       include 'COMMON.IOUNITS'
5794       include 'COMMON.DERIV'
5795       include 'COMMON.INTERACT'
5796       include 'COMMON.CONTACTS'
5797       double precision gx(3),gx1(3)
5798       logical lprn
5799
5800 C Set lprn=.true. for debugging
5801       lprn=.false.
5802
5803       if (lprn) then
5804         write (iout,'(a)') 'Contact function values:'
5805         do i=nnt,nct-2
5806           write (iout,'(i2,20(1x,i2,f10.5))')
5807      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
5808         enddo
5809       endif
5810       ecorr=0.0D0
5811       do i=nnt,nct
5812         do j=1,3
5813           gradcorr(j,i)=0.0D0
5814           gradxorr(j,i)=0.0D0
5815         enddo
5816       enddo
5817       do i=nnt,nct-2
5818
5819         DO ISHIFT = 3,4
5820
5821         i1=i+ishift
5822         num_conti=num_cont(i)
5823         num_conti1=num_cont(i1)
5824         do jj=1,num_conti
5825           j=jcont(jj,i)
5826           do kk=1,num_conti1
5827             j1=jcont(kk,i1)
5828             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
5829 cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5830 cd   &                   ' ishift=',ishift
5831 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
5832 C The system gains extra energy.
5833               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
5834             endif   ! j1==j+-ishift
5835           enddo     ! kk
5836         enddo       ! jj
5837
5838         ENDDO ! ISHIFT
5839
5840       enddo         ! i
5841       return
5842       end
5843 c------------------------------------------------------------------------------
5844       double precision function esccorr(i,j,k,l,jj,kk)
5845       implicit real*8 (a-h,o-z)
5846       include 'DIMENSIONS'
5847       include 'COMMON.IOUNITS'
5848       include 'COMMON.DERIV'
5849       include 'COMMON.INTERACT'
5850       include 'COMMON.CONTACTS'
5851       double precision gx(3),gx1(3)
5852       logical lprn
5853       lprn=.false.
5854       eij=facont(jj,i)
5855       ekl=facont(kk,k)
5856 cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
5857 C Calculate the multi-body contribution to energy.
5858 C Calculate multi-body contributions to the gradient.
5859 cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
5860 cd   & k,l,(gacont(m,kk,k),m=1,3)
5861       do m=1,3
5862         gx(m) =ekl*gacont(m,jj,i)
5863         gx1(m)=eij*gacont(m,kk,k)
5864         gradxorr(m,i)=gradxorr(m,i)-gx(m)
5865         gradxorr(m,j)=gradxorr(m,j)+gx(m)
5866         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
5867         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
5868       enddo
5869       do m=i,j-1
5870         do ll=1,3
5871           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
5872         enddo
5873       enddo
5874       do m=k,l-1
5875         do ll=1,3
5876           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
5877         enddo
5878       enddo
5879       esccorr=-eij*ekl
5880       return
5881       end
5882 c------------------------------------------------------------------------------
5883       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
5884 C This subroutine calculates multi-body contributions to hydrogen-bonding
5885       implicit real*8 (a-h,o-z)
5886       include 'DIMENSIONS'
5887       include 'COMMON.IOUNITS'
5888 #ifdef MPI
5889       include "mpif.h"
5890       parameter (max_cont=maxconts)
5891       parameter (max_dim=26)
5892       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
5893       double precision zapas(max_dim,maxconts,max_fg_procs),
5894      &  zapas_recv(max_dim,maxconts,max_fg_procs)
5895       common /przechowalnia/ zapas
5896       integer status(MPI_STATUS_SIZE),req(maxconts*2),
5897      &  status_array(MPI_STATUS_SIZE,maxconts*2)
5898 #endif
5899       include 'COMMON.SETUP'
5900       include 'COMMON.FFIELD'
5901       include 'COMMON.DERIV'
5902       include 'COMMON.INTERACT'
5903       include 'COMMON.CONTACTS'
5904       include 'COMMON.CONTROL'
5905       include 'COMMON.LOCAL'
5906       double precision gx(3),gx1(3),time00
5907       logical lprn,ldone
5908
5909 C Set lprn=.true. for debugging
5910       lprn=.false.
5911 #ifdef MPI
5912       n_corr=0
5913       n_corr1=0
5914       if (nfgtasks.le.1) goto 30
5915       if (lprn) then
5916         write (iout,'(a)') 'Contact function values before RECEIVE:'
5917         do i=nnt,nct-2
5918           write (iout,'(2i3,50(1x,i2,f5.2))')
5919      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5920      &    j=1,num_cont_hb(i))
5921         enddo
5922       endif
5923       call flush(iout)
5924       do i=1,ntask_cont_from
5925         ncont_recv(i)=0
5926       enddo
5927       do i=1,ntask_cont_to
5928         ncont_sent(i)=0
5929       enddo
5930 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
5931 c     & ntask_cont_to
5932 C Make the list of contacts to send to send to other procesors
5933 c      write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
5934 c      call flush(iout)
5935       do i=iturn3_start,iturn3_end
5936 c        write (iout,*) "make contact list turn3",i," num_cont",
5937 c     &    num_cont_hb(i)
5938         call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
5939       enddo
5940       do i=iturn4_start,iturn4_end
5941 c        write (iout,*) "make contact list turn4",i," num_cont",
5942 c     &   num_cont_hb(i)
5943         call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
5944       enddo
5945       do ii=1,nat_sent
5946         i=iat_sent(ii)
5947 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
5948 c     &    num_cont_hb(i)
5949         do j=1,num_cont_hb(i)
5950         do k=1,4
5951           jjc=jcont_hb(j,i)
5952           iproc=iint_sent_local(k,jjc,ii)
5953 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
5954           if (iproc.gt.0) then
5955             ncont_sent(iproc)=ncont_sent(iproc)+1
5956             nn=ncont_sent(iproc)
5957             zapas(1,nn,iproc)=i
5958             zapas(2,nn,iproc)=jjc
5959             zapas(3,nn,iproc)=facont_hb(j,i)
5960             zapas(4,nn,iproc)=ees0p(j,i)
5961             zapas(5,nn,iproc)=ees0m(j,i)
5962             zapas(6,nn,iproc)=gacont_hbr(1,j,i)
5963             zapas(7,nn,iproc)=gacont_hbr(2,j,i)
5964             zapas(8,nn,iproc)=gacont_hbr(3,j,i)
5965             zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
5966             zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
5967             zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
5968             zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
5969             zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
5970             zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
5971             zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
5972             zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
5973             zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
5974             zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
5975             zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
5976             zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
5977             zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
5978             zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
5979             zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
5980             zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
5981             zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
5982             zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
5983           endif
5984         enddo
5985         enddo
5986       enddo
5987       if (lprn) then
5988       write (iout,*)
5989      &  "Numbers of contacts to be sent to other processors",
5990      &  (ncont_sent(i),i=1,ntask_cont_to)
5991       write (iout,*) "Contacts sent"
5992       do ii=1,ntask_cont_to
5993         nn=ncont_sent(ii)
5994         iproc=itask_cont_to(ii)
5995         write (iout,*) nn," contacts to processor",iproc,
5996      &   " of CONT_TO_COMM group"
5997         do i=1,nn
5998           write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
5999         enddo
6000       enddo
6001       call flush(iout)
6002       endif
6003       CorrelType=477
6004       CorrelID=fg_rank+1
6005       CorrelType1=478
6006       CorrelID1=nfgtasks+fg_rank+1
6007       ireq=0
6008 C Receive the numbers of needed contacts from other processors
6009       do ii=1,ntask_cont_from
6010         iproc=itask_cont_from(ii)
6011         ireq=ireq+1
6012         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6013      &    FG_COMM,req(ireq),IERR)
6014       enddo
6015 c      write (iout,*) "IRECV ended"
6016 c      call flush(iout)
6017 C Send the number of contacts needed by other processors
6018       do ii=1,ntask_cont_to
6019         iproc=itask_cont_to(ii)
6020         ireq=ireq+1
6021         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6022      &    FG_COMM,req(ireq),IERR)
6023       enddo
6024 c      write (iout,*) "ISEND ended"
6025 c      write (iout,*) "number of requests (nn)",ireq
6026       call flush(iout)
6027       if (ireq.gt.0)
6028      &  call MPI_Waitall(ireq,req,status_array,ierr)
6029 c      write (iout,*)
6030 c     &  "Numbers of contacts to be received from other processors",
6031 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6032 c      call flush(iout)
6033 C Receive contacts
6034       ireq=0
6035       do ii=1,ntask_cont_from
6036         iproc=itask_cont_from(ii)
6037         nn=ncont_recv(ii)
6038 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6039 c     &   " of CONT_TO_COMM group"
6040         call flush(iout)
6041         if (nn.gt.0) then
6042           ireq=ireq+1
6043           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6044      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6045 c          write (iout,*) "ireq,req",ireq,req(ireq)
6046         endif
6047       enddo
6048 C Send the contacts to processors that need them
6049       do ii=1,ntask_cont_to
6050         iproc=itask_cont_to(ii)
6051         nn=ncont_sent(ii)
6052 c        write (iout,*) nn," contacts to processor",iproc,
6053 c     &   " of CONT_TO_COMM group"
6054         if (nn.gt.0) then
6055           ireq=ireq+1
6056           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6057      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6058 c          write (iout,*) "ireq,req",ireq,req(ireq)
6059 c          do i=1,nn
6060 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6061 c          enddo
6062         endif
6063       enddo
6064 c      write (iout,*) "number of requests (contacts)",ireq
6065 c      write (iout,*) "req",(req(i),i=1,4)
6066 c      call flush(iout)
6067       if (ireq.gt.0)
6068      & call MPI_Waitall(ireq,req,status_array,ierr)
6069       do iii=1,ntask_cont_from
6070         iproc=itask_cont_from(iii)
6071         nn=ncont_recv(iii)
6072         if (lprn) then
6073         write (iout,*) "Received",nn," contacts from processor",iproc,
6074      &   " of CONT_FROM_COMM group"
6075         call flush(iout)
6076         do i=1,nn
6077           write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6078         enddo
6079         call flush(iout)
6080         endif
6081         do i=1,nn
6082           ii=zapas_recv(1,i,iii)
6083 c Flag the received contacts to prevent double-counting
6084           jj=-zapas_recv(2,i,iii)
6085 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6086 c          call flush(iout)
6087           nnn=num_cont_hb(ii)+1
6088           num_cont_hb(ii)=nnn
6089           jcont_hb(nnn,ii)=jj
6090           facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6091           ees0p(nnn,ii)=zapas_recv(4,i,iii)
6092           ees0m(nnn,ii)=zapas_recv(5,i,iii)
6093           gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6094           gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6095           gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6096           gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6097           gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6098           gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6099           gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6100           gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6101           gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6102           gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6103           gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6104           gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6105           gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6106           gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6107           gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6108           gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6109           gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6110           gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6111           gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6112           gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6113           gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6114         enddo
6115       enddo
6116       call flush(iout)
6117       if (lprn) then
6118         write (iout,'(a)') 'Contact function values after receive:'
6119         do i=nnt,nct-2
6120           write (iout,'(2i3,50(1x,i3,f5.2))')
6121      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6122      &    j=1,num_cont_hb(i))
6123         enddo
6124         call flush(iout)
6125       endif
6126    30 continue
6127 #endif
6128       if (lprn) then
6129         write (iout,'(a)') 'Contact function values:'
6130         do i=nnt,nct-2
6131           write (iout,'(2i3,50(1x,i3,f5.2))')
6132      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6133      &    j=1,num_cont_hb(i))
6134         enddo
6135       endif
6136       ecorr=0.0D0
6137 C Remove the loop below after debugging !!!
6138       do i=nnt,nct
6139         do j=1,3
6140           gradcorr(j,i)=0.0D0
6141           gradxorr(j,i)=0.0D0
6142         enddo
6143       enddo
6144 C Calculate the local-electrostatic correlation terms
6145       do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6146         i1=i+1
6147         num_conti=num_cont_hb(i)
6148         num_conti1=num_cont_hb(i+1)
6149         do jj=1,num_conti
6150           j=jcont_hb(jj,i)
6151           jp=iabs(j)
6152           do kk=1,num_conti1
6153             j1=jcont_hb(kk,i1)
6154             jp1=iabs(j1)
6155 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6156 c     &         ' jj=',jj,' kk=',kk
6157             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6158      &          .or. j.lt.0 .and. j1.gt.0) .and.
6159      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6160 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6161 C The system gains extra energy.
6162               ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6163               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6164      &            'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6165               n_corr=n_corr+1
6166             else if (j1.eq.j) then
6167 C Contacts I-J and I-(J+1) occur simultaneously.
6168 C The system loses extra energy.
6169 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6170             endif
6171           enddo ! kk
6172           do kk=1,num_conti
6173             j1=jcont_hb(kk,i)
6174 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6175 c    &         ' jj=',jj,' kk=',kk
6176             if (j1.eq.j+1) then
6177 C Contacts I-J and (I+1)-J occur simultaneously.
6178 C The system loses extra energy.
6179 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6180             endif ! j1==j+1
6181           enddo ! kk
6182         enddo ! jj
6183       enddo ! i
6184       return
6185       end
6186 c------------------------------------------------------------------------------
6187       subroutine add_hb_contact(ii,jj,itask)
6188       implicit real*8 (a-h,o-z)
6189       include "DIMENSIONS"
6190       include "COMMON.IOUNITS"
6191       integer max_cont
6192       integer max_dim
6193       parameter (max_cont=maxconts)
6194       parameter (max_dim=26)
6195       include "COMMON.CONTACTS"
6196       double precision zapas(max_dim,maxconts,max_fg_procs),
6197      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6198       common /przechowalnia/ zapas
6199       integer i,j,ii,jj,iproc,itask(4),nn
6200 c      write (iout,*) "itask",itask
6201       do i=1,2
6202         iproc=itask(i)
6203         if (iproc.gt.0) then
6204           do j=1,num_cont_hb(ii)
6205             jjc=jcont_hb(j,ii)
6206 c            write (iout,*) "i",ii," j",jj," jjc",jjc
6207             if (jjc.eq.jj) then
6208               ncont_sent(iproc)=ncont_sent(iproc)+1
6209               nn=ncont_sent(iproc)
6210               zapas(1,nn,iproc)=ii
6211               zapas(2,nn,iproc)=jjc
6212               zapas(3,nn,iproc)=facont_hb(j,ii)
6213               zapas(4,nn,iproc)=ees0p(j,ii)
6214               zapas(5,nn,iproc)=ees0m(j,ii)
6215               zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6216               zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6217               zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6218               zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6219               zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6220               zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6221               zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6222               zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6223               zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6224               zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6225               zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6226               zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6227               zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6228               zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6229               zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6230               zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6231               zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6232               zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6233               zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6234               zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6235               zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6236               exit
6237             endif
6238           enddo
6239         endif
6240       enddo
6241       return
6242       end
6243 c------------------------------------------------------------------------------
6244       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6245      &  n_corr1)
6246 C This subroutine calculates multi-body contributions to hydrogen-bonding
6247       implicit real*8 (a-h,o-z)
6248       include 'DIMENSIONS'
6249       include 'COMMON.IOUNITS'
6250 #ifdef MPI
6251       include "mpif.h"
6252       parameter (max_cont=maxconts)
6253       parameter (max_dim=70)
6254       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6255       double precision zapas(max_dim,maxconts,max_fg_procs),
6256      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6257       common /przechowalnia/ zapas
6258       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6259      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6260 #endif
6261       include 'COMMON.SETUP'
6262       include 'COMMON.FFIELD'
6263       include 'COMMON.DERIV'
6264       include 'COMMON.LOCAL'
6265       include 'COMMON.INTERACT'
6266       include 'COMMON.CONTACTS'
6267       include 'COMMON.CHAIN'
6268       include 'COMMON.CONTROL'
6269       double precision gx(3),gx1(3)
6270       integer num_cont_hb_old(maxres)
6271       logical lprn,ldone
6272       double precision eello4,eello5,eelo6,eello_turn6
6273       external eello4,eello5,eello6,eello_turn6
6274 C Set lprn=.true. for debugging
6275       lprn=.false.
6276       eturn6=0.0d0
6277 #ifdef MPI
6278       do i=1,nres
6279         num_cont_hb_old(i)=num_cont_hb(i)
6280       enddo
6281       n_corr=0
6282       n_corr1=0
6283       if (nfgtasks.le.1) goto 30
6284       if (lprn) then
6285         write (iout,'(a)') 'Contact function values before RECEIVE:'
6286         do i=nnt,nct-2
6287           write (iout,'(2i3,50(1x,i2,f5.2))')
6288      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6289      &    j=1,num_cont_hb(i))
6290         enddo
6291       endif
6292       call flush(iout)
6293       do i=1,ntask_cont_from
6294         ncont_recv(i)=0
6295       enddo
6296       do i=1,ntask_cont_to
6297         ncont_sent(i)=0
6298       enddo
6299 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6300 c     & ntask_cont_to
6301 C Make the list of contacts to send to send to other procesors
6302       do i=iturn3_start,iturn3_end
6303 c        write (iout,*) "make contact list turn3",i," num_cont",
6304 c     &    num_cont_hb(i)
6305         call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6306       enddo
6307       do i=iturn4_start,iturn4_end
6308 c        write (iout,*) "make contact list turn4",i," num_cont",
6309 c     &   num_cont_hb(i)
6310         call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6311       enddo
6312       do ii=1,nat_sent
6313         i=iat_sent(ii)
6314 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6315 c     &    num_cont_hb(i)
6316         do j=1,num_cont_hb(i)
6317         do k=1,4
6318           jjc=jcont_hb(j,i)
6319           iproc=iint_sent_local(k,jjc,ii)
6320 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6321           if (iproc.ne.0) then
6322             ncont_sent(iproc)=ncont_sent(iproc)+1
6323             nn=ncont_sent(iproc)
6324             zapas(1,nn,iproc)=i
6325             zapas(2,nn,iproc)=jjc
6326             zapas(3,nn,iproc)=d_cont(j,i)
6327             ind=3
6328             do kk=1,3
6329               ind=ind+1
6330               zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6331             enddo
6332             do kk=1,2
6333               do ll=1,2
6334                 ind=ind+1
6335                 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6336               enddo
6337             enddo
6338             do jj=1,5
6339               do kk=1,3
6340                 do ll=1,2
6341                   do mm=1,2
6342                     ind=ind+1
6343                     zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6344                   enddo
6345                 enddo
6346               enddo
6347             enddo
6348           endif
6349         enddo
6350         enddo
6351       enddo
6352       if (lprn) then
6353       write (iout,*)
6354      &  "Numbers of contacts to be sent to other processors",
6355      &  (ncont_sent(i),i=1,ntask_cont_to)
6356       write (iout,*) "Contacts sent"
6357       do ii=1,ntask_cont_to
6358         nn=ncont_sent(ii)
6359         iproc=itask_cont_to(ii)
6360         write (iout,*) nn," contacts to processor",iproc,
6361      &   " of CONT_TO_COMM group"
6362         do i=1,nn
6363           write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6364         enddo
6365       enddo
6366       call flush(iout)
6367       endif
6368       CorrelType=477
6369       CorrelID=fg_rank+1
6370       CorrelType1=478
6371       CorrelID1=nfgtasks+fg_rank+1
6372       ireq=0
6373 C Receive the numbers of needed contacts from other processors
6374       do ii=1,ntask_cont_from
6375         iproc=itask_cont_from(ii)
6376         ireq=ireq+1
6377         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6378      &    FG_COMM,req(ireq),IERR)
6379       enddo
6380 c      write (iout,*) "IRECV ended"
6381 c      call flush(iout)
6382 C Send the number of contacts needed by other processors
6383       do ii=1,ntask_cont_to
6384         iproc=itask_cont_to(ii)
6385         ireq=ireq+1
6386         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6387      &    FG_COMM,req(ireq),IERR)
6388       enddo
6389 c      write (iout,*) "ISEND ended"
6390 c      write (iout,*) "number of requests (nn)",ireq
6391       call flush(iout)
6392       if (ireq.gt.0)
6393      &  call MPI_Waitall(ireq,req,status_array,ierr)
6394 c      write (iout,*)
6395 c     &  "Numbers of contacts to be received from other processors",
6396 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6397 c      call flush(iout)
6398 C Receive contacts
6399       ireq=0
6400       do ii=1,ntask_cont_from
6401         iproc=itask_cont_from(ii)
6402         nn=ncont_recv(ii)
6403 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6404 c     &   " of CONT_TO_COMM group"
6405         call flush(iout)
6406         if (nn.gt.0) then
6407           ireq=ireq+1
6408           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6409      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6410 c          write (iout,*) "ireq,req",ireq,req(ireq)
6411         endif
6412       enddo
6413 C Send the contacts to processors that need them
6414       do ii=1,ntask_cont_to
6415         iproc=itask_cont_to(ii)
6416         nn=ncont_sent(ii)
6417 c        write (iout,*) nn," contacts to processor",iproc,
6418 c     &   " of CONT_TO_COMM group"
6419         if (nn.gt.0) then
6420           ireq=ireq+1
6421           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6422      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6423 c          write (iout,*) "ireq,req",ireq,req(ireq)
6424 c          do i=1,nn
6425 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6426 c          enddo
6427         endif
6428       enddo
6429 c      write (iout,*) "number of requests (contacts)",ireq
6430 c      write (iout,*) "req",(req(i),i=1,4)
6431 c      call flush(iout)
6432       if (ireq.gt.0)
6433      & call MPI_Waitall(ireq,req,status_array,ierr)
6434       do iii=1,ntask_cont_from
6435         iproc=itask_cont_from(iii)
6436         nn=ncont_recv(iii)
6437         if (lprn) then
6438         write (iout,*) "Received",nn," contacts from processor",iproc,
6439      &   " of CONT_FROM_COMM group"
6440         call flush(iout)
6441         do i=1,nn
6442           write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6443         enddo
6444         call flush(iout)
6445         endif
6446         do i=1,nn
6447           ii=zapas_recv(1,i,iii)
6448 c Flag the received contacts to prevent double-counting
6449           jj=-zapas_recv(2,i,iii)
6450 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6451 c          call flush(iout)
6452           nnn=num_cont_hb(ii)+1
6453           num_cont_hb(ii)=nnn
6454           jcont_hb(nnn,ii)=jj
6455           d_cont(nnn,ii)=zapas_recv(3,i,iii)
6456           ind=3
6457           do kk=1,3
6458             ind=ind+1
6459             grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6460           enddo
6461           do kk=1,2
6462             do ll=1,2
6463               ind=ind+1
6464               a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6465             enddo
6466           enddo
6467           do jj=1,5
6468             do kk=1,3
6469               do ll=1,2
6470                 do mm=1,2
6471                   ind=ind+1
6472                   a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6473                 enddo
6474               enddo
6475             enddo
6476           enddo
6477         enddo
6478       enddo
6479       call flush(iout)
6480       if (lprn) then
6481         write (iout,'(a)') 'Contact function values after receive:'
6482         do i=nnt,nct-2
6483           write (iout,'(2i3,50(1x,i3,5f6.3))')
6484      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6485      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6486         enddo
6487         call flush(iout)
6488       endif
6489    30 continue
6490 #endif
6491       if (lprn) then
6492         write (iout,'(a)') 'Contact function values:'
6493         do i=nnt,nct-2
6494           write (iout,'(2i3,50(1x,i2,5f6.3))')
6495      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6496      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6497         enddo
6498       endif
6499       ecorr=0.0D0
6500       ecorr5=0.0d0
6501       ecorr6=0.0d0
6502 C Remove the loop below after debugging !!!
6503       do i=nnt,nct
6504         do j=1,3
6505           gradcorr(j,i)=0.0D0
6506           gradxorr(j,i)=0.0D0
6507         enddo
6508       enddo
6509 C Calculate the dipole-dipole interaction energies
6510       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6511       do i=iatel_s,iatel_e+1
6512         num_conti=num_cont_hb(i)
6513         do jj=1,num_conti
6514           j=jcont_hb(jj,i)
6515 #ifdef MOMENT
6516           call dipole(i,j,jj)
6517 #endif
6518         enddo
6519       enddo
6520       endif
6521 C Calculate the local-electrostatic correlation terms
6522 c                write (iout,*) "gradcorr5 in eello5 before loop"
6523 c                do iii=1,nres
6524 c                  write (iout,'(i5,3f10.5)')
6525 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6526 c                enddo
6527       do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6528 c        write (iout,*) "corr loop i",i
6529         i1=i+1
6530         num_conti=num_cont_hb(i)
6531         num_conti1=num_cont_hb(i+1)
6532         do jj=1,num_conti
6533           j=jcont_hb(jj,i)
6534           jp=iabs(j)
6535           do kk=1,num_conti1
6536             j1=jcont_hb(kk,i1)
6537             jp1=iabs(j1)
6538 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6539 c     &         ' jj=',jj,' kk=',kk
6540 c            if (j1.eq.j+1 .or. j1.eq.j-1) then
6541             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6542      &          .or. j.lt.0 .and. j1.gt.0) .and.
6543      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6544 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6545 C The system gains extra energy.
6546               n_corr=n_corr+1
6547               sqd1=dsqrt(d_cont(jj,i))
6548               sqd2=dsqrt(d_cont(kk,i1))
6549               sred_geom = sqd1*sqd2
6550               IF (sred_geom.lt.cutoff_corr) THEN
6551                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6552      &            ekont,fprimcont)
6553 cd               write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6554 cd     &         ' jj=',jj,' kk=',kk
6555                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6556                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6557                 do l=1,3
6558                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6559                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6560                 enddo
6561                 n_corr1=n_corr1+1
6562 cd               write (iout,*) 'sred_geom=',sred_geom,
6563 cd     &          ' ekont=',ekont,' fprim=',fprimcont,
6564 cd     &          ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6565 cd               write (iout,*) "g_contij",g_contij
6566 cd               write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6567 cd               write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6568                 call calc_eello(i,jp,i+1,jp1,jj,kk)
6569                 if (wcorr4.gt.0.0d0)
6570      &            ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6571                   if (energy_dec.and.wcorr4.gt.0.0d0)
6572      1                 write (iout,'(a6,4i5,0pf7.3)')
6573      2                'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6574 c                write (iout,*) "gradcorr5 before eello5"
6575 c                do iii=1,nres
6576 c                  write (iout,'(i5,3f10.5)')
6577 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6578 c                enddo
6579                 if (wcorr5.gt.0.0d0)
6580      &            ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6581 c                write (iout,*) "gradcorr5 after eello5"
6582 c                do iii=1,nres
6583 c                  write (iout,'(i5,3f10.5)')
6584 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6585 c                enddo
6586                   if (energy_dec.and.wcorr5.gt.0.0d0)
6587      1                 write (iout,'(a6,4i5,0pf7.3)')
6588      2                'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6589 cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6590 cd                write(2,*)'ijkl',i,jp,i+1,jp1
6591                 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6592      &               .or. wturn6.eq.0.0d0))then
6593 cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6594                   ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6595                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6596      1                'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6597 cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6598 cd     &            'ecorr6=',ecorr6
6599 cd                write (iout,'(4e15.5)') sred_geom,
6600 cd     &          dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6601 cd     &          dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6602 cd     &          dabs(eello6(i,jp,i+1,jp1,jj,kk))
6603                 else if (wturn6.gt.0.0d0
6604      &            .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6605 cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6606                   eturn6=eturn6+eello_turn6(i,jj,kk)
6607                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6608      1                 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6609 cd                  write (2,*) 'multibody_eello:eturn6',eturn6
6610                 endif
6611               ENDIF
6612 1111          continue
6613             endif
6614           enddo ! kk
6615         enddo ! jj
6616       enddo ! i
6617       do i=1,nres
6618         num_cont_hb(i)=num_cont_hb_old(i)
6619       enddo
6620 c                write (iout,*) "gradcorr5 in eello5"
6621 c                do iii=1,nres
6622 c                  write (iout,'(i5,3f10.5)')
6623 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6624 c                enddo
6625       return
6626       end
6627 c------------------------------------------------------------------------------
6628       subroutine add_hb_contact_eello(ii,jj,itask)
6629       implicit real*8 (a-h,o-z)
6630       include "DIMENSIONS"
6631       include "COMMON.IOUNITS"
6632       integer max_cont
6633       integer max_dim
6634       parameter (max_cont=maxconts)
6635       parameter (max_dim=70)
6636       include "COMMON.CONTACTS"
6637       double precision zapas(max_dim,maxconts,max_fg_procs),
6638      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6639       common /przechowalnia/ zapas
6640       integer i,j,ii,jj,iproc,itask(4),nn
6641 c      write (iout,*) "itask",itask
6642       do i=1,2
6643         iproc=itask(i)
6644         if (iproc.gt.0) then
6645           do j=1,num_cont_hb(ii)
6646             jjc=jcont_hb(j,ii)
6647 c            write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6648             if (jjc.eq.jj) then
6649               ncont_sent(iproc)=ncont_sent(iproc)+1
6650               nn=ncont_sent(iproc)
6651               zapas(1,nn,iproc)=ii
6652               zapas(2,nn,iproc)=jjc
6653               zapas(3,nn,iproc)=d_cont(j,ii)
6654               ind=3
6655               do kk=1,3
6656                 ind=ind+1
6657                 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6658               enddo
6659               do kk=1,2
6660                 do ll=1,2
6661                   ind=ind+1
6662                   zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6663                 enddo
6664               enddo
6665               do jj=1,5
6666                 do kk=1,3
6667                   do ll=1,2
6668                     do mm=1,2
6669                       ind=ind+1
6670                       zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6671                     enddo
6672                   enddo
6673                 enddo
6674               enddo
6675               exit
6676             endif
6677           enddo
6678         endif
6679       enddo
6680       return
6681       end
6682 c------------------------------------------------------------------------------
6683       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6684       implicit real*8 (a-h,o-z)
6685       include 'DIMENSIONS'
6686       include 'COMMON.IOUNITS'
6687       include 'COMMON.DERIV'
6688       include 'COMMON.INTERACT'
6689       include 'COMMON.CONTACTS'
6690       double precision gx(3),gx1(3)
6691       logical lprn
6692       lprn=.false.
6693       eij=facont_hb(jj,i)
6694       ekl=facont_hb(kk,k)
6695       ees0pij=ees0p(jj,i)
6696       ees0pkl=ees0p(kk,k)
6697       ees0mij=ees0m(jj,i)
6698       ees0mkl=ees0m(kk,k)
6699       ekont=eij*ekl
6700       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6701 cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6702 C Following 4 lines for diagnostics.
6703 cd    ees0pkl=0.0D0
6704 cd    ees0pij=1.0D0
6705 cd    ees0mkl=0.0D0
6706 cd    ees0mij=1.0D0
6707 c      write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6708 c     & 'Contacts ',i,j,
6709 c     & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6710 c     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6711 c     & 'gradcorr_long'
6712 C Calculate the multi-body contribution to energy.
6713 c      ecorr=ecorr+ekont*ees
6714 C Calculate multi-body contributions to the gradient.
6715       coeffpees0pij=coeffp*ees0pij
6716       coeffmees0mij=coeffm*ees0mij
6717       coeffpees0pkl=coeffp*ees0pkl
6718       coeffmees0mkl=coeffm*ees0mkl
6719       do ll=1,3
6720 cgrad        ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6721         gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6722      &  -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6723      &  coeffmees0mkl*gacontm_hb1(ll,jj,i))
6724         gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6725      &  -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6726      &  coeffmees0mkl*gacontm_hb2(ll,jj,i))
6727 cgrad        ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6728         gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6729      &  -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6730      &  coeffmees0mij*gacontm_hb1(ll,kk,k))
6731         gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6732      &  -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6733      &  coeffmees0mij*gacontm_hb2(ll,kk,k))
6734         gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6735      &     ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6736      &     coeffmees0mkl*gacontm_hb3(ll,jj,i))
6737         gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6738         gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6739         gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6740      &     ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6741      &     coeffmees0mij*gacontm_hb3(ll,kk,k))
6742         gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6743         gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6744 c        write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6745       enddo
6746 c      write (iout,*)
6747 cgrad      do m=i+1,j-1
6748 cgrad        do ll=1,3
6749 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6750 cgrad     &     ees*ekl*gacont_hbr(ll,jj,i)-
6751 cgrad     &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6752 cgrad     &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6753 cgrad        enddo
6754 cgrad      enddo
6755 cgrad      do m=k+1,l-1
6756 cgrad        do ll=1,3
6757 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6758 cgrad     &     ees*eij*gacont_hbr(ll,kk,k)-
6759 cgrad     &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6760 cgrad     &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6761 cgrad        enddo
6762 cgrad      enddo
6763 c      write (iout,*) "ehbcorr",ekont*ees
6764       ehbcorr=ekont*ees
6765       return
6766       end
6767 #ifdef MOMENT
6768 C---------------------------------------------------------------------------
6769       subroutine dipole(i,j,jj)
6770       implicit real*8 (a-h,o-z)
6771       include 'DIMENSIONS'
6772       include 'COMMON.IOUNITS'
6773       include 'COMMON.CHAIN'
6774       include 'COMMON.FFIELD'
6775       include 'COMMON.DERIV'
6776       include 'COMMON.INTERACT'
6777       include 'COMMON.CONTACTS'
6778       include 'COMMON.TORSION'
6779       include 'COMMON.VAR'
6780       include 'COMMON.GEO'
6781       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
6782      &  auxmat(2,2)
6783       iti1 = itortyp(itype(i+1))
6784       if (j.lt.nres-1) then
6785         itj1 = itortyp(itype(j+1))
6786       else
6787         itj1=ntortyp+1
6788       endif
6789       do iii=1,2
6790         dipi(iii,1)=Ub2(iii,i)
6791         dipderi(iii)=Ub2der(iii,i)
6792         dipi(iii,2)=b1(iii,iti1)
6793         dipj(iii,1)=Ub2(iii,j)
6794         dipderj(iii)=Ub2der(iii,j)
6795         dipj(iii,2)=b1(iii,itj1)
6796       enddo
6797       kkk=0
6798       do iii=1,2
6799         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
6800         do jjj=1,2
6801           kkk=kkk+1
6802           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6803         enddo
6804       enddo
6805       do kkk=1,5
6806         do lll=1,3
6807           mmm=0
6808           do iii=1,2
6809             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
6810      &        auxvec(1))
6811             do jjj=1,2
6812               mmm=mmm+1
6813               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6814             enddo
6815           enddo
6816         enddo
6817       enddo
6818       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
6819       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
6820       do iii=1,2
6821         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
6822       enddo
6823       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
6824       do iii=1,2
6825         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
6826       enddo
6827       return
6828       end
6829 #endif
6830 C---------------------------------------------------------------------------
6831       subroutine calc_eello(i,j,k,l,jj,kk)
6832 C
6833 C This subroutine computes matrices and vectors needed to calculate
6834 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
6835 C
6836       implicit real*8 (a-h,o-z)
6837       include 'DIMENSIONS'
6838       include 'COMMON.IOUNITS'
6839       include 'COMMON.CHAIN'
6840       include 'COMMON.DERIV'
6841       include 'COMMON.INTERACT'
6842       include 'COMMON.CONTACTS'
6843       include 'COMMON.TORSION'
6844       include 'COMMON.VAR'
6845       include 'COMMON.GEO'
6846       include 'COMMON.FFIELD'
6847       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
6848      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
6849       logical lprn
6850       common /kutas/ lprn
6851 cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
6852 cd     & ' jj=',jj,' kk=',kk
6853 cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
6854 cd      write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
6855 cd      write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
6856       do iii=1,2
6857         do jjj=1,2
6858           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
6859           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
6860         enddo
6861       enddo
6862       call transpose2(aa1(1,1),aa1t(1,1))
6863       call transpose2(aa2(1,1),aa2t(1,1))
6864       do kkk=1,5
6865         do lll=1,3
6866           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
6867      &      aa1tder(1,1,lll,kkk))
6868           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
6869      &      aa2tder(1,1,lll,kkk))
6870         enddo
6871       enddo
6872       if (l.eq.j+1) then
6873 C parallel orientation of the two CA-CA-CA frames.
6874         if (i.gt.1) then
6875           iti=itortyp(itype(i))
6876         else
6877           iti=ntortyp+1
6878         endif
6879         itk1=itortyp(itype(k+1))
6880         itj=itortyp(itype(j))
6881         if (l.lt.nres-1) then
6882           itl1=itortyp(itype(l+1))
6883         else
6884           itl1=ntortyp+1
6885         endif
6886 C A1 kernel(j+1) A2T
6887 cd        do iii=1,2
6888 cd          write (iout,'(3f10.5,5x,3f10.5)')
6889 cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
6890 cd        enddo
6891         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6892      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
6893      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
6894 C Following matrices are needed only for 6-th order cumulants
6895         IF (wcorr6.gt.0.0d0) THEN
6896         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6897      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
6898      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
6899         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6900      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
6901      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
6902      &   ADtEAderx(1,1,1,1,1,1))
6903         lprn=.false.
6904         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
6905      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
6906      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
6907      &   ADtEA1derx(1,1,1,1,1,1))
6908         ENDIF
6909 C End 6-th order cumulants
6910 cd        lprn=.false.
6911 cd        if (lprn) then
6912 cd        write (2,*) 'In calc_eello6'
6913 cd        do iii=1,2
6914 cd          write (2,*) 'iii=',iii
6915 cd          do kkk=1,5
6916 cd            write (2,*) 'kkk=',kkk
6917 cd            do jjj=1,2
6918 cd              write (2,'(3(2f10.5),5x)')
6919 cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6920 cd            enddo
6921 cd          enddo
6922 cd        enddo
6923 cd        endif
6924         call transpose2(EUgder(1,1,k),auxmat(1,1))
6925         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
6926         call transpose2(EUg(1,1,k),auxmat(1,1))
6927         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
6928         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
6929         do iii=1,2
6930           do kkk=1,5
6931             do lll=1,3
6932               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
6933      &          EAEAderx(1,1,lll,kkk,iii,1))
6934             enddo
6935           enddo
6936         enddo
6937 C A1T kernel(i+1) A2
6938         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6939      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
6940      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
6941 C Following matrices are needed only for 6-th order cumulants
6942         IF (wcorr6.gt.0.0d0) THEN
6943         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6944      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
6945      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
6946         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6947      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
6948      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
6949      &   ADtEAderx(1,1,1,1,1,2))
6950         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
6951      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
6952      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
6953      &   ADtEA1derx(1,1,1,1,1,2))
6954         ENDIF
6955 C End 6-th order cumulants
6956         call transpose2(EUgder(1,1,l),auxmat(1,1))
6957         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
6958         call transpose2(EUg(1,1,l),auxmat(1,1))
6959         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
6960         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
6961         do iii=1,2
6962           do kkk=1,5
6963             do lll=1,3
6964               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6965      &          EAEAderx(1,1,lll,kkk,iii,2))
6966             enddo
6967           enddo
6968         enddo
6969 C AEAb1 and AEAb2
6970 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
6971 C They are needed only when the fifth- or the sixth-order cumulants are
6972 C indluded.
6973         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
6974         call transpose2(AEA(1,1,1),auxmat(1,1))
6975         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
6976         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
6977         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
6978         call transpose2(AEAderg(1,1,1),auxmat(1,1))
6979         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
6980         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
6981         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
6982         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
6983         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
6984         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
6985         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
6986         call transpose2(AEA(1,1,2),auxmat(1,1))
6987         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
6988         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
6989         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
6990         call transpose2(AEAderg(1,1,2),auxmat(1,1))
6991         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
6992         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
6993         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
6994         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
6995         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
6996         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
6997         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
6998 C Calculate the Cartesian derivatives of the vectors.
6999         do iii=1,2
7000           do kkk=1,5
7001             do lll=1,3
7002               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7003               call matvec2(auxmat(1,1),b1(1,iti),
7004      &          AEAb1derx(1,lll,kkk,iii,1,1))
7005               call matvec2(auxmat(1,1),Ub2(1,i),
7006      &          AEAb2derx(1,lll,kkk,iii,1,1))
7007               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7008      &          AEAb1derx(1,lll,kkk,iii,2,1))
7009               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7010      &          AEAb2derx(1,lll,kkk,iii,2,1))
7011               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7012               call matvec2(auxmat(1,1),b1(1,itj),
7013      &          AEAb1derx(1,lll,kkk,iii,1,2))
7014               call matvec2(auxmat(1,1),Ub2(1,j),
7015      &          AEAb2derx(1,lll,kkk,iii,1,2))
7016               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7017      &          AEAb1derx(1,lll,kkk,iii,2,2))
7018               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7019      &          AEAb2derx(1,lll,kkk,iii,2,2))
7020             enddo
7021           enddo
7022         enddo
7023         ENDIF
7024 C End vectors
7025       else
7026 C Antiparallel orientation of the two CA-CA-CA frames.
7027         if (i.gt.1) then
7028           iti=itortyp(itype(i))
7029         else
7030           iti=ntortyp+1
7031         endif
7032         itk1=itortyp(itype(k+1))
7033         itl=itortyp(itype(l))
7034         itj=itortyp(itype(j))
7035         if (j.lt.nres-1) then
7036           itj1=itortyp(itype(j+1))
7037         else
7038           itj1=ntortyp+1
7039         endif
7040 C A2 kernel(j-1)T A1T
7041         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7042      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7043      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7044 C Following matrices are needed only for 6-th order cumulants
7045         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7046      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7047         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7048      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7049      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7050         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7051      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7052      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7053      &   ADtEAderx(1,1,1,1,1,1))
7054         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7055      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7056      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7057      &   ADtEA1derx(1,1,1,1,1,1))
7058         ENDIF
7059 C End 6-th order cumulants
7060         call transpose2(EUgder(1,1,k),auxmat(1,1))
7061         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7062         call transpose2(EUg(1,1,k),auxmat(1,1))
7063         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7064         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7065         do iii=1,2
7066           do kkk=1,5
7067             do lll=1,3
7068               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7069      &          EAEAderx(1,1,lll,kkk,iii,1))
7070             enddo
7071           enddo
7072         enddo
7073 C A2T kernel(i+1)T A1
7074         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7075      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7076      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7077 C Following matrices are needed only for 6-th order cumulants
7078         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7079      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7080         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7081      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7082      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7083         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7084      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7085      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7086      &   ADtEAderx(1,1,1,1,1,2))
7087         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7088      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7089      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7090      &   ADtEA1derx(1,1,1,1,1,2))
7091         ENDIF
7092 C End 6-th order cumulants
7093         call transpose2(EUgder(1,1,j),auxmat(1,1))
7094         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7095         call transpose2(EUg(1,1,j),auxmat(1,1))
7096         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7097         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7098         do iii=1,2
7099           do kkk=1,5
7100             do lll=1,3
7101               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7102      &          EAEAderx(1,1,lll,kkk,iii,2))
7103             enddo
7104           enddo
7105         enddo
7106 C AEAb1 and AEAb2
7107 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7108 C They are needed only when the fifth- or the sixth-order cumulants are
7109 C indluded.
7110         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7111      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7112         call transpose2(AEA(1,1,1),auxmat(1,1))
7113         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7114         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7115         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7116         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7117         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7118         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7119         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7120         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7121         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7122         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7123         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7124         call transpose2(AEA(1,1,2),auxmat(1,1))
7125         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7126         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7127         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7128         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7129         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7130         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7131         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7132         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7133         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7134         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7135         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7136 C Calculate the Cartesian derivatives of the vectors.
7137         do iii=1,2
7138           do kkk=1,5
7139             do lll=1,3
7140               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7141               call matvec2(auxmat(1,1),b1(1,iti),
7142      &          AEAb1derx(1,lll,kkk,iii,1,1))
7143               call matvec2(auxmat(1,1),Ub2(1,i),
7144      &          AEAb2derx(1,lll,kkk,iii,1,1))
7145               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7146      &          AEAb1derx(1,lll,kkk,iii,2,1))
7147               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7148      &          AEAb2derx(1,lll,kkk,iii,2,1))
7149               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7150               call matvec2(auxmat(1,1),b1(1,itl),
7151      &          AEAb1derx(1,lll,kkk,iii,1,2))
7152               call matvec2(auxmat(1,1),Ub2(1,l),
7153      &          AEAb2derx(1,lll,kkk,iii,1,2))
7154               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7155      &          AEAb1derx(1,lll,kkk,iii,2,2))
7156               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7157      &          AEAb2derx(1,lll,kkk,iii,2,2))
7158             enddo
7159           enddo
7160         enddo
7161         ENDIF
7162 C End vectors
7163       endif
7164       return
7165       end
7166 C---------------------------------------------------------------------------
7167       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7168      &  KK,KKderg,AKA,AKAderg,AKAderx)
7169       implicit none
7170       integer nderg
7171       logical transp
7172       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7173      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7174      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7175       integer iii,kkk,lll
7176       integer jjj,mmm
7177       logical lprn
7178       common /kutas/ lprn
7179       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7180       do iii=1,nderg
7181         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7182      &    AKAderg(1,1,iii))
7183       enddo
7184 cd      if (lprn) write (2,*) 'In kernel'
7185       do kkk=1,5
7186 cd        if (lprn) write (2,*) 'kkk=',kkk
7187         do lll=1,3
7188           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7189      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7190 cd          if (lprn) then
7191 cd            write (2,*) 'lll=',lll
7192 cd            write (2,*) 'iii=1'
7193 cd            do jjj=1,2
7194 cd              write (2,'(3(2f10.5),5x)')
7195 cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7196 cd            enddo
7197 cd          endif
7198           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7199      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7200 cd          if (lprn) then
7201 cd            write (2,*) 'lll=',lll
7202 cd            write (2,*) 'iii=2'
7203 cd            do jjj=1,2
7204 cd              write (2,'(3(2f10.5),5x)')
7205 cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7206 cd            enddo
7207 cd          endif
7208         enddo
7209       enddo
7210       return
7211       end
7212 C---------------------------------------------------------------------------
7213       double precision function eello4(i,j,k,l,jj,kk)
7214       implicit real*8 (a-h,o-z)
7215       include 'DIMENSIONS'
7216       include 'COMMON.IOUNITS'
7217       include 'COMMON.CHAIN'
7218       include 'COMMON.DERIV'
7219       include 'COMMON.INTERACT'
7220       include 'COMMON.CONTACTS'
7221       include 'COMMON.TORSION'
7222       include 'COMMON.VAR'
7223       include 'COMMON.GEO'
7224       double precision pizda(2,2),ggg1(3),ggg2(3)
7225 cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7226 cd        eello4=0.0d0
7227 cd        return
7228 cd      endif
7229 cd      print *,'eello4:',i,j,k,l,jj,kk
7230 cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
7231 cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
7232 cold      eij=facont_hb(jj,i)
7233 cold      ekl=facont_hb(kk,k)
7234 cold      ekont=eij*ekl
7235       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7236 cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7237       gcorr_loc(k-1)=gcorr_loc(k-1)
7238      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7239       if (l.eq.j+1) then
7240         gcorr_loc(l-1)=gcorr_loc(l-1)
7241      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7242       else
7243         gcorr_loc(j-1)=gcorr_loc(j-1)
7244      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7245       endif
7246       do iii=1,2
7247         do kkk=1,5
7248           do lll=1,3
7249             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7250      &                        -EAEAderx(2,2,lll,kkk,iii,1)
7251 cd            derx(lll,kkk,iii)=0.0d0
7252           enddo
7253         enddo
7254       enddo
7255 cd      gcorr_loc(l-1)=0.0d0
7256 cd      gcorr_loc(j-1)=0.0d0
7257 cd      gcorr_loc(k-1)=0.0d0
7258 cd      eel4=1.0d0
7259 cd      write (iout,*)'Contacts have occurred for peptide groups',
7260 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
7261 cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7262       if (j.lt.nres-1) then
7263         j1=j+1
7264         j2=j-1
7265       else
7266         j1=j-1
7267         j2=j-2
7268       endif
7269       if (l.lt.nres-1) then
7270         l1=l+1
7271         l2=l-1
7272       else
7273         l1=l-1
7274         l2=l-2
7275       endif
7276       do ll=1,3
7277 cgrad        ggg1(ll)=eel4*g_contij(ll,1)
7278 cgrad        ggg2(ll)=eel4*g_contij(ll,2)
7279         glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7280         glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7281 cgrad        ghalf=0.5d0*ggg1(ll)
7282         gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7283         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7284         gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7285         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7286         gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7287         gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7288 cgrad        ghalf=0.5d0*ggg2(ll)
7289         gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7290         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7291         gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7292         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7293         gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7294         gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7295       enddo
7296 cgrad      do m=i+1,j-1
7297 cgrad        do ll=1,3
7298 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7299 cgrad        enddo
7300 cgrad      enddo
7301 cgrad      do m=k+1,l-1
7302 cgrad        do ll=1,3
7303 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7304 cgrad        enddo
7305 cgrad      enddo
7306 cgrad      do m=i+2,j2
7307 cgrad        do ll=1,3
7308 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7309 cgrad        enddo
7310 cgrad      enddo
7311 cgrad      do m=k+2,l2
7312 cgrad        do ll=1,3
7313 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7314 cgrad        enddo
7315 cgrad      enddo
7316 cd      do iii=1,nres-3
7317 cd        write (2,*) iii,gcorr_loc(iii)
7318 cd      enddo
7319       eello4=ekont*eel4
7320 cd      write (2,*) 'ekont',ekont
7321 cd      write (iout,*) 'eello4',ekont*eel4
7322       return
7323       end
7324 C---------------------------------------------------------------------------
7325       double precision function eello5(i,j,k,l,jj,kk)
7326       implicit real*8 (a-h,o-z)
7327       include 'DIMENSIONS'
7328       include 'COMMON.IOUNITS'
7329       include 'COMMON.CHAIN'
7330       include 'COMMON.DERIV'
7331       include 'COMMON.INTERACT'
7332       include 'COMMON.CONTACTS'
7333       include 'COMMON.TORSION'
7334       include 'COMMON.VAR'
7335       include 'COMMON.GEO'
7336       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7337       double precision ggg1(3),ggg2(3)
7338 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7339 C                                                                              C
7340 C                            Parallel chains                                   C
7341 C                                                                              C
7342 C          o             o                   o             o                   C
7343 C         /l\           / \             \   / \           / \   /              C
7344 C        /   \         /   \             \ /   \         /   \ /               C
7345 C       j| o |l1       | o |              o| o |         | o |o                C
7346 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7347 C      \i/   \         /   \ /             /   \         /   \                 C
7348 C       o    k1             o                                                  C
7349 C         (I)          (II)                (III)          (IV)                 C
7350 C                                                                              C
7351 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7352 C                                                                              C
7353 C                            Antiparallel chains                               C
7354 C                                                                              C
7355 C          o             o                   o             o                   C
7356 C         /j\           / \             \   / \           / \   /              C
7357 C        /   \         /   \             \ /   \         /   \ /               C
7358 C      j1| o |l        | o |              o| o |         | o |o                C
7359 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7360 C      \i/   \         /   \ /             /   \         /   \                 C
7361 C       o     k1            o                                                  C
7362 C         (I)          (II)                (III)          (IV)                 C
7363 C                                                                              C
7364 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7365 C                                                                              C
7366 C o denotes a local interaction, vertical lines an electrostatic interaction.  C
7367 C                                                                              C
7368 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7369 cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7370 cd        eello5=0.0d0
7371 cd        return
7372 cd      endif
7373 cd      write (iout,*)
7374 cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
7375 cd     &   ' and',k,l
7376       itk=itortyp(itype(k))
7377       itl=itortyp(itype(l))
7378       itj=itortyp(itype(j))
7379       eello5_1=0.0d0
7380       eello5_2=0.0d0
7381       eello5_3=0.0d0
7382       eello5_4=0.0d0
7383 cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7384 cd     &   eel5_3_num,eel5_4_num)
7385       do iii=1,2
7386         do kkk=1,5
7387           do lll=1,3
7388             derx(lll,kkk,iii)=0.0d0
7389           enddo
7390         enddo
7391       enddo
7392 cd      eij=facont_hb(jj,i)
7393 cd      ekl=facont_hb(kk,k)
7394 cd      ekont=eij*ekl
7395 cd      write (iout,*)'Contacts have occurred for peptide groups',
7396 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
7397 cd      goto 1111
7398 C Contribution from the graph I.
7399 cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7400 cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7401       call transpose2(EUg(1,1,k),auxmat(1,1))
7402       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7403       vv(1)=pizda(1,1)-pizda(2,2)
7404       vv(2)=pizda(1,2)+pizda(2,1)
7405       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7406      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7407 C Explicit gradient in virtual-dihedral angles.
7408       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7409      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7410      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7411       call transpose2(EUgder(1,1,k),auxmat1(1,1))
7412       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7413       vv(1)=pizda(1,1)-pizda(2,2)
7414       vv(2)=pizda(1,2)+pizda(2,1)
7415       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7416      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7417      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7418       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7419       vv(1)=pizda(1,1)-pizda(2,2)
7420       vv(2)=pizda(1,2)+pizda(2,1)
7421       if (l.eq.j+1) then
7422         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7423      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7424      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7425       else
7426         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7427      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7428      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7429       endif
7430 C Cartesian gradient
7431       do iii=1,2
7432         do kkk=1,5
7433           do lll=1,3
7434             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7435      &        pizda(1,1))
7436             vv(1)=pizda(1,1)-pizda(2,2)
7437             vv(2)=pizda(1,2)+pizda(2,1)
7438             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7439      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7440      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7441           enddo
7442         enddo
7443       enddo
7444 c      goto 1112
7445 c1111  continue
7446 C Contribution from graph II
7447       call transpose2(EE(1,1,itk),auxmat(1,1))
7448       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7449       vv(1)=pizda(1,1)+pizda(2,2)
7450       vv(2)=pizda(2,1)-pizda(1,2)
7451       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7452      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7453 C Explicit gradient in virtual-dihedral angles.
7454       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7455      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7456       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7457       vv(1)=pizda(1,1)+pizda(2,2)
7458       vv(2)=pizda(2,1)-pizda(1,2)
7459       if (l.eq.j+1) then
7460         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7461      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7462      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7463       else
7464         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7465      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7466      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7467       endif
7468 C Cartesian gradient
7469       do iii=1,2
7470         do kkk=1,5
7471           do lll=1,3
7472             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7473      &        pizda(1,1))
7474             vv(1)=pizda(1,1)+pizda(2,2)
7475             vv(2)=pizda(2,1)-pizda(1,2)
7476             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7477      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7478      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
7479           enddo
7480         enddo
7481       enddo
7482 cd      goto 1112
7483 cd1111  continue
7484       if (l.eq.j+1) then
7485 cd        goto 1110
7486 C Parallel orientation
7487 C Contribution from graph III
7488         call transpose2(EUg(1,1,l),auxmat(1,1))
7489         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7490         vv(1)=pizda(1,1)-pizda(2,2)
7491         vv(2)=pizda(1,2)+pizda(2,1)
7492         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7493      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7494 C Explicit gradient in virtual-dihedral angles.
7495         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7496      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7497      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7498         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7499         vv(1)=pizda(1,1)-pizda(2,2)
7500         vv(2)=pizda(1,2)+pizda(2,1)
7501         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7502      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7503      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7504         call transpose2(EUgder(1,1,l),auxmat1(1,1))
7505         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7506         vv(1)=pizda(1,1)-pizda(2,2)
7507         vv(2)=pizda(1,2)+pizda(2,1)
7508         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7509      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7510      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7511 C Cartesian gradient
7512         do iii=1,2
7513           do kkk=1,5
7514             do lll=1,3
7515               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7516      &          pizda(1,1))
7517               vv(1)=pizda(1,1)-pizda(2,2)
7518               vv(2)=pizda(1,2)+pizda(2,1)
7519               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7520      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7521      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7522             enddo
7523           enddo
7524         enddo
7525 cd        goto 1112
7526 C Contribution from graph IV
7527 cd1110    continue
7528         call transpose2(EE(1,1,itl),auxmat(1,1))
7529         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7530         vv(1)=pizda(1,1)+pizda(2,2)
7531         vv(2)=pizda(2,1)-pizda(1,2)
7532         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7533      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
7534 C Explicit gradient in virtual-dihedral angles.
7535         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7536      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7537         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7538         vv(1)=pizda(1,1)+pizda(2,2)
7539         vv(2)=pizda(2,1)-pizda(1,2)
7540         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7541      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7542      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7543 C Cartesian gradient
7544         do iii=1,2
7545           do kkk=1,5
7546             do lll=1,3
7547               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7548      &          pizda(1,1))
7549               vv(1)=pizda(1,1)+pizda(2,2)
7550               vv(2)=pizda(2,1)-pizda(1,2)
7551               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7552      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7553      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
7554             enddo
7555           enddo
7556         enddo
7557       else
7558 C Antiparallel orientation
7559 C Contribution from graph III
7560 c        goto 1110
7561         call transpose2(EUg(1,1,j),auxmat(1,1))
7562         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7563         vv(1)=pizda(1,1)-pizda(2,2)
7564         vv(2)=pizda(1,2)+pizda(2,1)
7565         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7566      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7567 C Explicit gradient in virtual-dihedral angles.
7568         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7569      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7570      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7571         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7572         vv(1)=pizda(1,1)-pizda(2,2)
7573         vv(2)=pizda(1,2)+pizda(2,1)
7574         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7575      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7576      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7577         call transpose2(EUgder(1,1,j),auxmat1(1,1))
7578         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7579         vv(1)=pizda(1,1)-pizda(2,2)
7580         vv(2)=pizda(1,2)+pizda(2,1)
7581         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7582      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7583      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7584 C Cartesian gradient
7585         do iii=1,2
7586           do kkk=1,5
7587             do lll=1,3
7588               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7589      &          pizda(1,1))
7590               vv(1)=pizda(1,1)-pizda(2,2)
7591               vv(2)=pizda(1,2)+pizda(2,1)
7592               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7593      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7594      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7595             enddo
7596           enddo
7597         enddo
7598 cd        goto 1112
7599 C Contribution from graph IV
7600 1110    continue
7601         call transpose2(EE(1,1,itj),auxmat(1,1))
7602         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7603         vv(1)=pizda(1,1)+pizda(2,2)
7604         vv(2)=pizda(2,1)-pizda(1,2)
7605         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7606      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
7607 C Explicit gradient in virtual-dihedral angles.
7608         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7609      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7610         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7611         vv(1)=pizda(1,1)+pizda(2,2)
7612         vv(2)=pizda(2,1)-pizda(1,2)
7613         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7614      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7615      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7616 C Cartesian gradient
7617         do iii=1,2
7618           do kkk=1,5
7619             do lll=1,3
7620               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7621      &          pizda(1,1))
7622               vv(1)=pizda(1,1)+pizda(2,2)
7623               vv(2)=pizda(2,1)-pizda(1,2)
7624               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7625      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7626      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
7627             enddo
7628           enddo
7629         enddo
7630       endif
7631 1112  continue
7632       eel5=eello5_1+eello5_2+eello5_3+eello5_4
7633 cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7634 cd        write (2,*) 'ijkl',i,j,k,l
7635 cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7636 cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
7637 cd      endif
7638 cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7639 cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7640 cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7641 cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7642       if (j.lt.nres-1) then
7643         j1=j+1
7644         j2=j-1
7645       else
7646         j1=j-1
7647         j2=j-2
7648       endif
7649       if (l.lt.nres-1) then
7650         l1=l+1
7651         l2=l-1
7652       else
7653         l1=l-1
7654         l2=l-2
7655       endif
7656 cd      eij=1.0d0
7657 cd      ekl=1.0d0
7658 cd      ekont=1.0d0
7659 cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7660 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7661 C        summed up outside the subrouine as for the other subroutines
7662 C        handling long-range interactions. The old code is commented out
7663 C        with "cgrad" to keep track of changes.
7664       do ll=1,3
7665 cgrad        ggg1(ll)=eel5*g_contij(ll,1)
7666 cgrad        ggg2(ll)=eel5*g_contij(ll,2)
7667         gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7668         gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7669 c        write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7670 c     &   "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7671 c     &   derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7672 c     &   derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7673 c        write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7674 c     &   "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7675 c     &   gradcorr5ij,
7676 c     &   k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7677 cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7678 cgrad        ghalf=0.5d0*ggg1(ll)
7679 cd        ghalf=0.0d0
7680         gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7681         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7682         gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7683         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7684         gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7685         gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7686 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7687 cgrad        ghalf=0.5d0*ggg2(ll)
7688 cd        ghalf=0.0d0
7689         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7690         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7691         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7692         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7693         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7694         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7695       enddo
7696 cd      goto 1112
7697 cgrad      do m=i+1,j-1
7698 cgrad        do ll=1,3
7699 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7700 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7701 cgrad        enddo
7702 cgrad      enddo
7703 cgrad      do m=k+1,l-1
7704 cgrad        do ll=1,3
7705 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7706 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7707 cgrad        enddo
7708 cgrad      enddo
7709 c1112  continue
7710 cgrad      do m=i+2,j2
7711 cgrad        do ll=1,3
7712 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7713 cgrad        enddo
7714 cgrad      enddo
7715 cgrad      do m=k+2,l2
7716 cgrad        do ll=1,3
7717 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7718 cgrad        enddo
7719 cgrad      enddo
7720 cd      do iii=1,nres-3
7721 cd        write (2,*) iii,g_corr5_loc(iii)
7722 cd      enddo
7723       eello5=ekont*eel5
7724 cd      write (2,*) 'ekont',ekont
7725 cd      write (iout,*) 'eello5',ekont*eel5
7726       return
7727       end
7728 c--------------------------------------------------------------------------
7729       double precision function eello6(i,j,k,l,jj,kk)
7730       implicit real*8 (a-h,o-z)
7731       include 'DIMENSIONS'
7732       include 'COMMON.IOUNITS'
7733       include 'COMMON.CHAIN'
7734       include 'COMMON.DERIV'
7735       include 'COMMON.INTERACT'
7736       include 'COMMON.CONTACTS'
7737       include 'COMMON.TORSION'
7738       include 'COMMON.VAR'
7739       include 'COMMON.GEO'
7740       include 'COMMON.FFIELD'
7741       double precision ggg1(3),ggg2(3)
7742 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7743 cd        eello6=0.0d0
7744 cd        return
7745 cd      endif
7746 cd      write (iout,*)
7747 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
7748 cd     &   ' and',k,l
7749       eello6_1=0.0d0
7750       eello6_2=0.0d0
7751       eello6_3=0.0d0
7752       eello6_4=0.0d0
7753       eello6_5=0.0d0
7754       eello6_6=0.0d0
7755 cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7756 cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7757       do iii=1,2
7758         do kkk=1,5
7759           do lll=1,3
7760             derx(lll,kkk,iii)=0.0d0
7761           enddo
7762         enddo
7763       enddo
7764 cd      eij=facont_hb(jj,i)
7765 cd      ekl=facont_hb(kk,k)
7766 cd      ekont=eij*ekl
7767 cd      eij=1.0d0
7768 cd      ekl=1.0d0
7769 cd      ekont=1.0d0
7770       if (l.eq.j+1) then
7771         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7772         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7773         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7774         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7775         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
7776         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
7777       else
7778         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7779         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
7780         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
7781         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7782         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
7783           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7784         else
7785           eello6_5=0.0d0
7786         endif
7787         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
7788       endif
7789 C If turn contributions are considered, they will be handled separately.
7790       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
7791 cd      write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
7792 cd      write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
7793 cd      write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
7794 cd      write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
7795 cd      write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
7796 cd      write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
7797 cd      goto 1112
7798       if (j.lt.nres-1) then
7799         j1=j+1
7800         j2=j-1
7801       else
7802         j1=j-1
7803         j2=j-2
7804       endif
7805       if (l.lt.nres-1) then
7806         l1=l+1
7807         l2=l-1
7808       else
7809         l1=l-1
7810         l2=l-2
7811       endif
7812       do ll=1,3
7813 cgrad        ggg1(ll)=eel6*g_contij(ll,1)
7814 cgrad        ggg2(ll)=eel6*g_contij(ll,2)
7815 cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
7816 cgrad        ghalf=0.5d0*ggg1(ll)
7817 cd        ghalf=0.0d0
7818         gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
7819         gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
7820         gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
7821         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
7822         gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
7823         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
7824         gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
7825         gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
7826 cgrad        ghalf=0.5d0*ggg2(ll)
7827 cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
7828 cd        ghalf=0.0d0
7829         gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
7830         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
7831         gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
7832         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
7833         gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
7834         gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
7835       enddo
7836 cd      goto 1112
7837 cgrad      do m=i+1,j-1
7838 cgrad        do ll=1,3
7839 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
7840 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
7841 cgrad        enddo
7842 cgrad      enddo
7843 cgrad      do m=k+1,l-1
7844 cgrad        do ll=1,3
7845 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
7846 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
7847 cgrad        enddo
7848 cgrad      enddo
7849 cgrad1112  continue
7850 cgrad      do m=i+2,j2
7851 cgrad        do ll=1,3
7852 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
7853 cgrad        enddo
7854 cgrad      enddo
7855 cgrad      do m=k+2,l2
7856 cgrad        do ll=1,3
7857 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
7858 cgrad        enddo
7859 cgrad      enddo
7860 cd      do iii=1,nres-3
7861 cd        write (2,*) iii,g_corr6_loc(iii)
7862 cd      enddo
7863       eello6=ekont*eel6
7864 cd      write (2,*) 'ekont',ekont
7865 cd      write (iout,*) 'eello6',ekont*eel6
7866       return
7867       end
7868 c--------------------------------------------------------------------------
7869       double precision function eello6_graph1(i,j,k,l,imat,swap)
7870       implicit real*8 (a-h,o-z)
7871       include 'DIMENSIONS'
7872       include 'COMMON.IOUNITS'
7873       include 'COMMON.CHAIN'
7874       include 'COMMON.DERIV'
7875       include 'COMMON.INTERACT'
7876       include 'COMMON.CONTACTS'
7877       include 'COMMON.TORSION'
7878       include 'COMMON.VAR'
7879       include 'COMMON.GEO'
7880       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
7881       logical swap
7882       logical lprn
7883       common /kutas/ lprn
7884 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7885 C                                                                              C
7886 C      Parallel       Antiparallel                                             C
7887 C                                                                              C
7888 C          o             o                                                     C
7889 C         /l\           /j\                                                    C
7890 C        /   \         /   \                                                   C
7891 C       /| o |         | o |\                                                  C
7892 C     \ j|/k\|  /   \  |/k\|l /                                                C
7893 C      \ /   \ /     \ /   \ /                                                 C
7894 C       o     o       o     o                                                  C
7895 C       i             i                                                        C
7896 C                                                                              C
7897 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7898       itk=itortyp(itype(k))
7899       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
7900       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
7901       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
7902       call transpose2(EUgC(1,1,k),auxmat(1,1))
7903       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
7904       vv1(1)=pizda1(1,1)-pizda1(2,2)
7905       vv1(2)=pizda1(1,2)+pizda1(2,1)
7906       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
7907       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
7908       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
7909       s5=scalar2(vv(1),Dtobr2(1,i))
7910 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
7911       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
7912       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
7913      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
7914      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
7915      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
7916      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
7917      & +scalar2(vv(1),Dtobr2der(1,i)))
7918       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
7919       vv1(1)=pizda1(1,1)-pizda1(2,2)
7920       vv1(2)=pizda1(1,2)+pizda1(2,1)
7921       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
7922       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
7923       if (l.eq.j+1) then
7924         g_corr6_loc(l-1)=g_corr6_loc(l-1)
7925      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
7926      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
7927      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
7928      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
7929       else
7930         g_corr6_loc(j-1)=g_corr6_loc(j-1)
7931      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
7932      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
7933      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
7934      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
7935       endif
7936       call transpose2(EUgCder(1,1,k),auxmat(1,1))
7937       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
7938       vv1(1)=pizda1(1,1)-pizda1(2,2)
7939       vv1(2)=pizda1(1,2)+pizda1(2,1)
7940       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
7941      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
7942      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
7943      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
7944       do iii=1,2
7945         if (swap) then
7946           ind=3-iii
7947         else
7948           ind=iii
7949         endif
7950         do kkk=1,5
7951           do lll=1,3
7952             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
7953             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
7954             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
7955             call transpose2(EUgC(1,1,k),auxmat(1,1))
7956             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
7957      &        pizda1(1,1))
7958             vv1(1)=pizda1(1,1)-pizda1(2,2)
7959             vv1(2)=pizda1(1,2)+pizda1(2,1)
7960             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
7961             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
7962      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
7963             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
7964      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
7965             s5=scalar2(vv(1),Dtobr2(1,i))
7966             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
7967           enddo
7968         enddo
7969       enddo
7970       return
7971       end
7972 c----------------------------------------------------------------------------
7973       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
7974       implicit real*8 (a-h,o-z)
7975       include 'DIMENSIONS'
7976       include 'COMMON.IOUNITS'
7977       include 'COMMON.CHAIN'
7978       include 'COMMON.DERIV'
7979       include 'COMMON.INTERACT'
7980       include 'COMMON.CONTACTS'
7981       include 'COMMON.TORSION'
7982       include 'COMMON.VAR'
7983       include 'COMMON.GEO'
7984       logical swap
7985       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
7986      & auxvec1(2),auxvec2(1),auxmat1(2,2)
7987       logical lprn
7988       common /kutas/ lprn
7989 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7990 C                                                                              C
7991 C      Parallel       Antiparallel                                             C
7992 C                                                                              C
7993 C          o             o                                                     C
7994 C     \   /l\           /j\   /                                                C
7995 C      \ /   \         /   \ /                                                 C
7996 C       o| o |         | o |o                                                  C
7997 C     \ j|/k\|      \  |/k\|l                                                  C
7998 C      \ /   \       \ /   \                                                   C
7999 C       o             o                                                        C
8000 C       i             i                                                        C
8001 C                                                                              C
8002 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8003 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8004 C AL 7/4/01 s1 would occur in the sixth-order moment,
8005 C           but not in a cluster cumulant
8006 #ifdef MOMENT
8007       s1=dip(1,jj,i)*dip(1,kk,k)
8008 #endif
8009       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8010       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8011       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8012       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8013       call transpose2(EUg(1,1,k),auxmat(1,1))
8014       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8015       vv(1)=pizda(1,1)-pizda(2,2)
8016       vv(2)=pizda(1,2)+pizda(2,1)
8017       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8018 cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8019 #ifdef MOMENT
8020       eello6_graph2=-(s1+s2+s3+s4)
8021 #else
8022       eello6_graph2=-(s2+s3+s4)
8023 #endif
8024 c      eello6_graph2=-s3
8025 C Derivatives in gamma(i-1)
8026       if (i.gt.1) then
8027 #ifdef MOMENT
8028         s1=dipderg(1,jj,i)*dip(1,kk,k)
8029 #endif
8030         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8031         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8032         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8033         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8034 #ifdef MOMENT
8035         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8036 #else
8037         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8038 #endif
8039 c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8040       endif
8041 C Derivatives in gamma(k-1)
8042 #ifdef MOMENT
8043       s1=dip(1,jj,i)*dipderg(1,kk,k)
8044 #endif
8045       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8046       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8047       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8048       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8049       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8050       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8051       vv(1)=pizda(1,1)-pizda(2,2)
8052       vv(2)=pizda(1,2)+pizda(2,1)
8053       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8054 #ifdef MOMENT
8055       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8056 #else
8057       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8058 #endif
8059 c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8060 C Derivatives in gamma(j-1) or gamma(l-1)
8061       if (j.gt.1) then
8062 #ifdef MOMENT
8063         s1=dipderg(3,jj,i)*dip(1,kk,k)
8064 #endif
8065         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8066         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8067         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8068         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8069         vv(1)=pizda(1,1)-pizda(2,2)
8070         vv(2)=pizda(1,2)+pizda(2,1)
8071         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8072 #ifdef MOMENT
8073         if (swap) then
8074           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8075         else
8076           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8077         endif
8078 #endif
8079         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8080 c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8081       endif
8082 C Derivatives in gamma(l-1) or gamma(j-1)
8083       if (l.gt.1) then
8084 #ifdef MOMENT
8085         s1=dip(1,jj,i)*dipderg(3,kk,k)
8086 #endif
8087         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8088         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8089         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8090         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8091         call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8092         vv(1)=pizda(1,1)-pizda(2,2)
8093         vv(2)=pizda(1,2)+pizda(2,1)
8094         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8095 #ifdef MOMENT
8096         if (swap) then
8097           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8098         else
8099           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8100         endif
8101 #endif
8102         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8103 c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8104       endif
8105 C Cartesian derivatives.
8106       if (lprn) then
8107         write (2,*) 'In eello6_graph2'
8108         do iii=1,2
8109           write (2,*) 'iii=',iii
8110           do kkk=1,5
8111             write (2,*) 'kkk=',kkk
8112             do jjj=1,2
8113               write (2,'(3(2f10.5),5x)')
8114      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8115             enddo
8116           enddo
8117         enddo
8118       endif
8119       do iii=1,2
8120         do kkk=1,5
8121           do lll=1,3
8122 #ifdef MOMENT
8123             if (iii.eq.1) then
8124               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8125             else
8126               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8127             endif
8128 #endif
8129             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8130      &        auxvec(1))
8131             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8132             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8133      &        auxvec(1))
8134             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8135             call transpose2(EUg(1,1,k),auxmat(1,1))
8136             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8137      &        pizda(1,1))
8138             vv(1)=pizda(1,1)-pizda(2,2)
8139             vv(2)=pizda(1,2)+pizda(2,1)
8140             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8141 cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8142 #ifdef MOMENT
8143             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8144 #else
8145             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8146 #endif
8147             if (swap) then
8148               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8149             else
8150               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8151             endif
8152           enddo
8153         enddo
8154       enddo
8155       return
8156       end
8157 c----------------------------------------------------------------------------
8158       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8159       implicit real*8 (a-h,o-z)
8160       include 'DIMENSIONS'
8161       include 'COMMON.IOUNITS'
8162       include 'COMMON.CHAIN'
8163       include 'COMMON.DERIV'
8164       include 'COMMON.INTERACT'
8165       include 'COMMON.CONTACTS'
8166       include 'COMMON.TORSION'
8167       include 'COMMON.VAR'
8168       include 'COMMON.GEO'
8169       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8170       logical swap
8171 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8172 C                                                                              C
8173 C      Parallel       Antiparallel                                             C
8174 C                                                                              C
8175 C          o             o                                                     C
8176 C         /l\   /   \   /j\                                                    C
8177 C        /   \ /     \ /   \                                                   C
8178 C       /| o |o       o| o |\                                                  C
8179 C       j|/k\|  /      |/k\|l /                                                C
8180 C        /   \ /       /   \ /                                                 C
8181 C       /     o       /     o                                                  C
8182 C       i             i                                                        C
8183 C                                                                              C
8184 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8185 C
8186 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8187 C           energy moment and not to the cluster cumulant.
8188       iti=itortyp(itype(i))
8189       if (j.lt.nres-1) then
8190         itj1=itortyp(itype(j+1))
8191       else
8192         itj1=ntortyp+1
8193       endif
8194       itk=itortyp(itype(k))
8195       itk1=itortyp(itype(k+1))
8196       if (l.lt.nres-1) then
8197         itl1=itortyp(itype(l+1))
8198       else
8199         itl1=ntortyp+1
8200       endif
8201 #ifdef MOMENT
8202       s1=dip(4,jj,i)*dip(4,kk,k)
8203 #endif
8204       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8205       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8206       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8207       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8208       call transpose2(EE(1,1,itk),auxmat(1,1))
8209       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8210       vv(1)=pizda(1,1)+pizda(2,2)
8211       vv(2)=pizda(2,1)-pizda(1,2)
8212       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8213 cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8214 cd     & "sum",-(s2+s3+s4)
8215 #ifdef MOMENT
8216       eello6_graph3=-(s1+s2+s3+s4)
8217 #else
8218       eello6_graph3=-(s2+s3+s4)
8219 #endif
8220 c      eello6_graph3=-s4
8221 C Derivatives in gamma(k-1)
8222       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8223       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8224       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8225       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8226 C Derivatives in gamma(l-1)
8227       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8228       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8229       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8230       vv(1)=pizda(1,1)+pizda(2,2)
8231       vv(2)=pizda(2,1)-pizda(1,2)
8232       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8233       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8234 C Cartesian derivatives.
8235       do iii=1,2
8236         do kkk=1,5
8237           do lll=1,3
8238 #ifdef MOMENT
8239             if (iii.eq.1) then
8240               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8241             else
8242               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8243             endif
8244 #endif
8245             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8246      &        auxvec(1))
8247             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8248             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8249      &        auxvec(1))
8250             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8251             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8252      &        pizda(1,1))
8253             vv(1)=pizda(1,1)+pizda(2,2)
8254             vv(2)=pizda(2,1)-pizda(1,2)
8255             s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8256 #ifdef MOMENT
8257             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8258 #else
8259             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8260 #endif
8261             if (swap) then
8262               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8263             else
8264               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8265             endif
8266 c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8267           enddo
8268         enddo
8269       enddo
8270       return
8271       end
8272 c----------------------------------------------------------------------------
8273       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8274       implicit real*8 (a-h,o-z)
8275       include 'DIMENSIONS'
8276       include 'COMMON.IOUNITS'
8277       include 'COMMON.CHAIN'
8278       include 'COMMON.DERIV'
8279       include 'COMMON.INTERACT'
8280       include 'COMMON.CONTACTS'
8281       include 'COMMON.TORSION'
8282       include 'COMMON.VAR'
8283       include 'COMMON.GEO'
8284       include 'COMMON.FFIELD'
8285       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8286      & auxvec1(2),auxmat1(2,2)
8287       logical swap
8288 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8289 C                                                                              C
8290 C      Parallel       Antiparallel                                             C
8291 C                                                                              C
8292 C          o             o                                                     C
8293 C         /l\   /   \   /j\                                                    C
8294 C        /   \ /     \ /   \                                                   C
8295 C       /| o |o       o| o |\                                                  C
8296 C     \ j|/k\|      \  |/k\|l                                                  C
8297 C      \ /   \       \ /   \                                                   C
8298 C       o     \       o     \                                                  C
8299 C       i             i                                                        C
8300 C                                                                              C
8301 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8302 C
8303 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8304 C           energy moment and not to the cluster cumulant.
8305 cd      write (2,*) 'eello_graph4: wturn6',wturn6
8306       iti=itortyp(itype(i))
8307       itj=itortyp(itype(j))
8308       if (j.lt.nres-1) then
8309         itj1=itortyp(itype(j+1))
8310       else
8311         itj1=ntortyp+1
8312       endif
8313       itk=itortyp(itype(k))
8314       if (k.lt.nres-1) then
8315         itk1=itortyp(itype(k+1))
8316       else
8317         itk1=ntortyp+1
8318       endif
8319       itl=itortyp(itype(l))
8320       if (l.lt.nres-1) then
8321         itl1=itortyp(itype(l+1))
8322       else
8323         itl1=ntortyp+1
8324       endif
8325 cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8326 cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8327 cd     & ' itl',itl,' itl1',itl1
8328 #ifdef MOMENT
8329       if (imat.eq.1) then
8330         s1=dip(3,jj,i)*dip(3,kk,k)
8331       else
8332         s1=dip(2,jj,j)*dip(2,kk,l)
8333       endif
8334 #endif
8335       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8336       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8337       if (j.eq.l+1) then
8338         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8339         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8340       else
8341         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8342         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8343       endif
8344       call transpose2(EUg(1,1,k),auxmat(1,1))
8345       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8346       vv(1)=pizda(1,1)-pizda(2,2)
8347       vv(2)=pizda(2,1)+pizda(1,2)
8348       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8349 cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8350 #ifdef MOMENT
8351       eello6_graph4=-(s1+s2+s3+s4)
8352 #else
8353       eello6_graph4=-(s2+s3+s4)
8354 #endif
8355 C Derivatives in gamma(i-1)
8356       if (i.gt.1) then
8357 #ifdef MOMENT
8358         if (imat.eq.1) then
8359           s1=dipderg(2,jj,i)*dip(3,kk,k)
8360         else
8361           s1=dipderg(4,jj,j)*dip(2,kk,l)
8362         endif
8363 #endif
8364         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8365         if (j.eq.l+1) then
8366           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8367           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8368         else
8369           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8370           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8371         endif
8372         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8373         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8374 cd          write (2,*) 'turn6 derivatives'
8375 #ifdef MOMENT
8376           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8377 #else
8378           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8379 #endif
8380         else
8381 #ifdef MOMENT
8382           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8383 #else
8384           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8385 #endif
8386         endif
8387       endif
8388 C Derivatives in gamma(k-1)
8389 #ifdef MOMENT
8390       if (imat.eq.1) then
8391         s1=dip(3,jj,i)*dipderg(2,kk,k)
8392       else
8393         s1=dip(2,jj,j)*dipderg(4,kk,l)
8394       endif
8395 #endif
8396       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8397       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8398       if (j.eq.l+1) then
8399         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8400         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8401       else
8402         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8403         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8404       endif
8405       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8406       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8407       vv(1)=pizda(1,1)-pizda(2,2)
8408       vv(2)=pizda(2,1)+pizda(1,2)
8409       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8410       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8411 #ifdef MOMENT
8412         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8413 #else
8414         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8415 #endif
8416       else
8417 #ifdef MOMENT
8418         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8419 #else
8420         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8421 #endif
8422       endif
8423 C Derivatives in gamma(j-1) or gamma(l-1)
8424       if (l.eq.j+1 .and. l.gt.1) then
8425         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8426         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8427         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8428         vv(1)=pizda(1,1)-pizda(2,2)
8429         vv(2)=pizda(2,1)+pizda(1,2)
8430         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8431         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8432       else if (j.gt.1) then
8433         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8434         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8435         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8436         vv(1)=pizda(1,1)-pizda(2,2)
8437         vv(2)=pizda(2,1)+pizda(1,2)
8438         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8439         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8440           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8441         else
8442           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8443         endif
8444       endif
8445 C Cartesian derivatives.
8446       do iii=1,2
8447         do kkk=1,5
8448           do lll=1,3
8449 #ifdef MOMENT
8450             if (iii.eq.1) then
8451               if (imat.eq.1) then
8452                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8453               else
8454                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8455               endif
8456             else
8457               if (imat.eq.1) then
8458                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8459               else
8460                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8461               endif
8462             endif
8463 #endif
8464             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8465      &        auxvec(1))
8466             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8467             if (j.eq.l+1) then
8468               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8469      &          b1(1,itj1),auxvec(1))
8470               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8471             else
8472               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8473      &          b1(1,itl1),auxvec(1))
8474               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8475             endif
8476             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8477      &        pizda(1,1))
8478             vv(1)=pizda(1,1)-pizda(2,2)
8479             vv(2)=pizda(2,1)+pizda(1,2)
8480             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8481             if (swap) then
8482               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8483 #ifdef MOMENT
8484                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8485      &             -(s1+s2+s4)
8486 #else
8487                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8488      &             -(s2+s4)
8489 #endif
8490                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8491               else
8492 #ifdef MOMENT
8493                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8494 #else
8495                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8496 #endif
8497                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8498               endif
8499             else
8500 #ifdef MOMENT
8501               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8502 #else
8503               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8504 #endif
8505               if (l.eq.j+1) then
8506                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8507               else
8508                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8509               endif
8510             endif
8511           enddo
8512         enddo
8513       enddo
8514       return
8515       end
8516 c----------------------------------------------------------------------------
8517       double precision function eello_turn6(i,jj,kk)
8518       implicit real*8 (a-h,o-z)
8519       include 'DIMENSIONS'
8520       include 'COMMON.IOUNITS'
8521       include 'COMMON.CHAIN'
8522       include 'COMMON.DERIV'
8523       include 'COMMON.INTERACT'
8524       include 'COMMON.CONTACTS'
8525       include 'COMMON.TORSION'
8526       include 'COMMON.VAR'
8527       include 'COMMON.GEO'
8528       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8529      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8530      &  ggg1(3),ggg2(3)
8531       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8532      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8533 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8534 C           the respective energy moment and not to the cluster cumulant.
8535       s1=0.0d0
8536       s8=0.0d0
8537       s13=0.0d0
8538 c
8539       eello_turn6=0.0d0
8540       j=i+4
8541       k=i+1
8542       l=i+3
8543       iti=itortyp(itype(i))
8544       itk=itortyp(itype(k))
8545       itk1=itortyp(itype(k+1))
8546       itl=itortyp(itype(l))
8547       itj=itortyp(itype(j))
8548 cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8549 cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
8550 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8551 cd        eello6=0.0d0
8552 cd        return
8553 cd      endif
8554 cd      write (iout,*)
8555 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
8556 cd     &   ' and',k,l
8557 cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
8558       do iii=1,2
8559         do kkk=1,5
8560           do lll=1,3
8561             derx_turn(lll,kkk,iii)=0.0d0
8562           enddo
8563         enddo
8564       enddo
8565 cd      eij=1.0d0
8566 cd      ekl=1.0d0
8567 cd      ekont=1.0d0
8568       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8569 cd      eello6_5=0.0d0
8570 cd      write (2,*) 'eello6_5',eello6_5
8571 #ifdef MOMENT
8572       call transpose2(AEA(1,1,1),auxmat(1,1))
8573       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8574       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8575       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8576 #endif
8577       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8578       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8579       s2 = scalar2(b1(1,itk),vtemp1(1))
8580 #ifdef MOMENT
8581       call transpose2(AEA(1,1,2),atemp(1,1))
8582       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8583       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8584       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8585 #endif
8586       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8587       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8588       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8589 #ifdef MOMENT
8590       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8591       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8592       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8593       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8594       ss13 = scalar2(b1(1,itk),vtemp4(1))
8595       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8596 #endif
8597 c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8598 c      s1=0.0d0
8599 c      s2=0.0d0
8600 c      s8=0.0d0
8601 c      s12=0.0d0
8602 c      s13=0.0d0
8603       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8604 C Derivatives in gamma(i+2)
8605       s1d =0.0d0
8606       s8d =0.0d0
8607 #ifdef MOMENT
8608       call transpose2(AEA(1,1,1),auxmatd(1,1))
8609       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8610       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8611       call transpose2(AEAderg(1,1,2),atempd(1,1))
8612       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8613       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8614 #endif
8615       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8616       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8617       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8618 c      s1d=0.0d0
8619 c      s2d=0.0d0
8620 c      s8d=0.0d0
8621 c      s12d=0.0d0
8622 c      s13d=0.0d0
8623       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8624 C Derivatives in gamma(i+3)
8625 #ifdef MOMENT
8626       call transpose2(AEA(1,1,1),auxmatd(1,1))
8627       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8628       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8629       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8630 #endif
8631       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8632       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8633       s2d = scalar2(b1(1,itk),vtemp1d(1))
8634 #ifdef MOMENT
8635       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8636       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8637 #endif
8638       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8639 #ifdef MOMENT
8640       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8641       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8642       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8643 #endif
8644 c      s1d=0.0d0
8645 c      s2d=0.0d0
8646 c      s8d=0.0d0
8647 c      s12d=0.0d0
8648 c      s13d=0.0d0
8649 #ifdef MOMENT
8650       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8651      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8652 #else
8653       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8654      &               -0.5d0*ekont*(s2d+s12d)
8655 #endif
8656 C Derivatives in gamma(i+4)
8657       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8658       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8659       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8660 #ifdef MOMENT
8661       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8662       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8663       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8664 #endif
8665 c      s1d=0.0d0
8666 c      s2d=0.0d0
8667 c      s8d=0.0d0
8668 C      s12d=0.0d0
8669 c      s13d=0.0d0
8670 #ifdef MOMENT
8671       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8672 #else
8673       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8674 #endif
8675 C Derivatives in gamma(i+5)
8676 #ifdef MOMENT
8677       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8678       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8679       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8680 #endif
8681       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8682       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8683       s2d = scalar2(b1(1,itk),vtemp1d(1))
8684 #ifdef MOMENT
8685       call transpose2(AEA(1,1,2),atempd(1,1))
8686       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8687       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8688 #endif
8689       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8690       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8691 #ifdef MOMENT
8692       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8693       ss13d = scalar2(b1(1,itk),vtemp4d(1))
8694       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8695 #endif
8696 c      s1d=0.0d0
8697 c      s2d=0.0d0
8698 c      s8d=0.0d0
8699 c      s12d=0.0d0
8700 c      s13d=0.0d0
8701 #ifdef MOMENT
8702       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8703      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8704 #else
8705       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8706      &               -0.5d0*ekont*(s2d+s12d)
8707 #endif
8708 C Cartesian derivatives
8709       do iii=1,2
8710         do kkk=1,5
8711           do lll=1,3
8712 #ifdef MOMENT
8713             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8714             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8715             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8716 #endif
8717             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8718             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8719      &          vtemp1d(1))
8720             s2d = scalar2(b1(1,itk),vtemp1d(1))
8721 #ifdef MOMENT
8722             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8723             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8724             s8d = -(atempd(1,1)+atempd(2,2))*
8725      &           scalar2(cc(1,1,itl),vtemp2(1))
8726 #endif
8727             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8728      &           auxmatd(1,1))
8729             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8730             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8731 c      s1d=0.0d0
8732 c      s2d=0.0d0
8733 c      s8d=0.0d0
8734 c      s12d=0.0d0
8735 c      s13d=0.0d0
8736 #ifdef MOMENT
8737             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8738      &        - 0.5d0*(s1d+s2d)
8739 #else
8740             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8741      &        - 0.5d0*s2d
8742 #endif
8743 #ifdef MOMENT
8744             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8745      &        - 0.5d0*(s8d+s12d)
8746 #else
8747             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8748      &        - 0.5d0*s12d
8749 #endif
8750           enddo
8751         enddo
8752       enddo
8753 #ifdef MOMENT
8754       do kkk=1,5
8755         do lll=1,3
8756           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8757      &      achuj_tempd(1,1))
8758           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8759           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8760           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8761           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8762           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8763      &      vtemp4d(1))
8764           ss13d = scalar2(b1(1,itk),vtemp4d(1))
8765           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8766           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8767         enddo
8768       enddo
8769 #endif
8770 cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8771 cd     &  16*eel_turn6_num
8772 cd      goto 1112
8773       if (j.lt.nres-1) then
8774         j1=j+1
8775         j2=j-1
8776       else
8777         j1=j-1
8778         j2=j-2
8779       endif
8780       if (l.lt.nres-1) then
8781         l1=l+1
8782         l2=l-1
8783       else
8784         l1=l-1
8785         l2=l-2
8786       endif
8787       do ll=1,3
8788 cgrad        ggg1(ll)=eel_turn6*g_contij(ll,1)
8789 cgrad        ggg2(ll)=eel_turn6*g_contij(ll,2)
8790 cgrad        ghalf=0.5d0*ggg1(ll)
8791 cd        ghalf=0.0d0
8792         gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
8793         gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
8794         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
8795      &    +ekont*derx_turn(ll,2,1)
8796         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
8797         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
8798      &    +ekont*derx_turn(ll,4,1)
8799         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
8800         gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
8801         gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
8802 cgrad        ghalf=0.5d0*ggg2(ll)
8803 cd        ghalf=0.0d0
8804         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
8805      &    +ekont*derx_turn(ll,2,2)
8806         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
8807         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
8808      &    +ekont*derx_turn(ll,4,2)
8809         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
8810         gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
8811         gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
8812       enddo
8813 cd      goto 1112
8814 cgrad      do m=i+1,j-1
8815 cgrad        do ll=1,3
8816 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
8817 cgrad        enddo
8818 cgrad      enddo
8819 cgrad      do m=k+1,l-1
8820 cgrad        do ll=1,3
8821 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
8822 cgrad        enddo
8823 cgrad      enddo
8824 cgrad1112  continue
8825 cgrad      do m=i+2,j2
8826 cgrad        do ll=1,3
8827 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
8828 cgrad        enddo
8829 cgrad      enddo
8830 cgrad      do m=k+2,l2
8831 cgrad        do ll=1,3
8832 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
8833 cgrad        enddo
8834 cgrad      enddo
8835 cd      do iii=1,nres-3
8836 cd        write (2,*) iii,g_corr6_loc(iii)
8837 cd      enddo
8838       eello_turn6=ekont*eel_turn6
8839 cd      write (2,*) 'ekont',ekont
8840 cd      write (2,*) 'eel_turn6',ekont*eel_turn6
8841       return
8842       end
8843
8844 C-----------------------------------------------------------------------------
8845       double precision function scalar(u,v)
8846 !DIR$ INLINEALWAYS scalar
8847 #ifndef OSF
8848 cDEC$ ATTRIBUTES FORCEINLINE::scalar
8849 #endif
8850       implicit none
8851       double precision u(3),v(3)
8852 cd      double precision sc
8853 cd      integer i
8854 cd      sc=0.0d0
8855 cd      do i=1,3
8856 cd        sc=sc+u(i)*v(i)
8857 cd      enddo
8858 cd      scalar=sc
8859
8860       scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
8861       return
8862       end
8863 crc-------------------------------------------------
8864       SUBROUTINE MATVEC2(A1,V1,V2)
8865 !DIR$ INLINEALWAYS MATVEC2
8866 #ifndef OSF
8867 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
8868 #endif
8869       implicit real*8 (a-h,o-z)
8870       include 'DIMENSIONS'
8871       DIMENSION A1(2,2),V1(2),V2(2)
8872 c      DO 1 I=1,2
8873 c        VI=0.0
8874 c        DO 3 K=1,2
8875 c    3     VI=VI+A1(I,K)*V1(K)
8876 c        Vaux(I)=VI
8877 c    1 CONTINUE
8878
8879       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
8880       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
8881
8882       v2(1)=vaux1
8883       v2(2)=vaux2
8884       END
8885 C---------------------------------------
8886       SUBROUTINE MATMAT2(A1,A2,A3)
8887 #ifndef OSF
8888 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
8889 #endif
8890       implicit real*8 (a-h,o-z)
8891       include 'DIMENSIONS'
8892       DIMENSION A1(2,2),A2(2,2),A3(2,2)
8893 c      DIMENSION AI3(2,2)
8894 c        DO  J=1,2
8895 c          A3IJ=0.0
8896 c          DO K=1,2
8897 c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
8898 c          enddo
8899 c          A3(I,J)=A3IJ
8900 c       enddo
8901 c      enddo
8902
8903       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
8904       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
8905       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
8906       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
8907
8908       A3(1,1)=AI3_11
8909       A3(2,1)=AI3_21
8910       A3(1,2)=AI3_12
8911       A3(2,2)=AI3_22
8912       END
8913
8914 c-------------------------------------------------------------------------
8915       double precision function scalar2(u,v)
8916 !DIR$ INLINEALWAYS scalar2
8917       implicit none
8918       double precision u(2),v(2)
8919       double precision sc
8920       integer i
8921       scalar2=u(1)*v(1)+u(2)*v(2)
8922       return
8923       end
8924
8925 C-----------------------------------------------------------------------------
8926
8927       subroutine transpose2(a,at)
8928 !DIR$ INLINEALWAYS transpose2
8929 #ifndef OSF
8930 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
8931 #endif
8932       implicit none
8933       double precision a(2,2),at(2,2)
8934       at(1,1)=a(1,1)
8935       at(1,2)=a(2,1)
8936       at(2,1)=a(1,2)
8937       at(2,2)=a(2,2)
8938       return
8939       end
8940 c--------------------------------------------------------------------------
8941       subroutine transpose(n,a,at)
8942       implicit none
8943       integer n,i,j
8944       double precision a(n,n),at(n,n)
8945       do i=1,n
8946         do j=1,n
8947           at(j,i)=a(i,j)
8948         enddo
8949       enddo
8950       return
8951       end
8952 C---------------------------------------------------------------------------
8953       subroutine prodmat3(a1,a2,kk,transp,prod)
8954 !DIR$ INLINEALWAYS prodmat3
8955 #ifndef OSF
8956 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
8957 #endif
8958       implicit none
8959       integer i,j
8960       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
8961       logical transp
8962 crc      double precision auxmat(2,2),prod_(2,2)
8963
8964       if (transp) then
8965 crc        call transpose2(kk(1,1),auxmat(1,1))
8966 crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
8967 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
8968
8969            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
8970      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
8971            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
8972      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
8973            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
8974      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
8975            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
8976      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
8977
8978       else
8979 crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
8980 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
8981
8982            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
8983      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
8984            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
8985      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
8986            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
8987      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
8988            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
8989      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
8990
8991       endif
8992 c      call transpose2(a2(1,1),a2t(1,1))
8993
8994 crc      print *,transp
8995 crc      print *,((prod_(i,j),i=1,2),j=1,2)
8996 crc      print *,((prod(i,j),i=1,2),j=1,2)
8997
8998       return
8999       end
9000