source/unres/src_CSA_DiL/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           weights_(22)=wsct
  58 C FG Master broadcasts the WEIGHTS_ array
  59           call MPI_Bcast(weights_(1),n_ene,
  60      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  61         else
  62 C FG slaves receive the WEIGHTS array
  63           call MPI_Bcast(weights(1),n_ene,
  64      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  65           wsc=weights(1)
  66           wscp=weights(2)
  67           welec=weights(3)
  68           wcorr=weights(4)
  69           wcorr5=weights(5)
  70           wcorr6=weights(6)
  71           wel_loc=weights(7)
  72           wturn3=weights(8)
  73           wturn4=weights(9)
  74           wturn6=weights(10)
  75           wang=weights(11)
  76           wscloc=weights(12)
  77           wtor=weights(13)
  78           wtor_d=weights(14)
  79           wstrain=weights(15)
  80           wvdwpp=weights(16)
  81           wbond=weights(17)
  82           scal14=weights(18)
  83           wsccor=weights(21)
  84           wsct=weights(22)
  85         endif
  86         time_Bcast=time_Bcast+MPI_Wtime()-time00
  87         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
  88 c        call chainbuild_cart
  89       endif
  90 c      print *,'Processor',myrank,' calling etotal ipot=',ipot
  91 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
  92 #else
  93 c      if (modecalc.eq.12.or.modecalc.eq.14) then
  94 c        call int_from_cart1(.false.)
  95 c      endif
  96 #endif
  97 #ifdef TIMING
  98       time00=MPI_Wtime()
  99 #endif
 100 C
 101 C Compute the side-chain and electrostatic interaction energy
 102 C
 103       goto (101,102,103,104,105,106) ipot
 104 C Lennard-Jones potential.
 105   101 call elj(evdw,evdw_p,evdw_m)
 106 cd    print '(a)','Exit ELJ'
 107       goto 107
 108 C Lennard-Jones-Kihara potential (shifted).
 109   102 call eljk(evdw,evdw_p,evdw_m)
 110       goto 107
 111 C Berne-Pechukas potential (dilated LJ, angular dependence).
 112   103 call ebp(evdw,evdw_p,evdw_m)
 113       goto 107
 114 C Gay-Berne potential (shifted LJ, angular dependence).
 115   104 call egb(evdw,evdw_p,evdw_m)
 116       goto 107
 117 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 118   105 call egbv(evdw,evdw_p,evdw_m)
 119       goto 107
 120 C Soft-sphere potential
 121   106 call e_softsphere(evdw)
 122 C
 123 C Calculate electrostatic (H-bonding) energy of the main chain.
 124 C
 125   107 continue
 126
 127 C     JUYONG for dfa test!
 128       if (wdfa_dist.gt.0) call edfad(edfadis)
 129 c      print*, 'edfad is finished!', edfadis
 130       if (wdfa_tor.gt.0) call edfat(edfator)
 131 c      print*, 'edfat is finished!', edfator
 132       if (wdfa_nei.gt.0) call edfan(edfanei)
 133 c      print*, 'edfan is finished!', edfanei
 134       if (wdfa_beta.gt.0) call edfab(edfabet)
 135 c      print*, 'edfab is finished!', edfabet
 136 C      stop
 137 C     JUYONG
 138
 139 c      print *,"Processor",myrank," computed USCSC"
 140 #ifdef TIMING
 141       time01=MPI_Wtime()
 142 #endif
 143       call vec_and_deriv
 144 #ifdef TIMING
 145       time_vec=time_vec+MPI_Wtime()-time01
 146 #endif
 147 c      print *,"Processor",myrank," left VEC_AND_DERIV"
 148       if (ipot.lt.6) then
 149 #ifdef SPLITELE
 150          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
 151      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 152      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 153      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 154 #else
 155          if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
 156      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 157      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 158      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 159 #endif
 160             call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
 161          else
 162             ees=0.0d0
 163             evdw1=0.0d0
 164             eel_loc=0.0d0
 165             eello_turn3=0.0d0
 166             eello_turn4=0.0d0
 167          endif
 168       else
 169 c        write (iout,*) "Soft-spheer ELEC potential"
 170         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
 171      &   eello_turn4)
 172       endif
 173 c      print *,"Processor",myrank," computed UELEC"
 174 C
 175 C Calculate excluded-volume interaction energy between peptide groups
 176 C and side chains.
 177 C
 178       if (ipot.lt.6) then
 179        if(wscp.gt.0d0) then
 180         call escp(evdw2,evdw2_14)
 181        else
 182         evdw2=0
 183         evdw2_14=0
 184        endif
 185       else
 186 c        write (iout,*) "Soft-sphere SCP potential"
 187         call escp_soft_sphere(evdw2,evdw2_14)
 188       endif
 189 c
 190 c Calculate the bond-stretching energy
 191 c
 192       call ebond(estr)
 193 C
 194 C Calculate the disulfide-bridge and other energy and the contributions
 195 C from other distance constraints.
 196 cd    print *,'Calling EHPB'
 197       call edis(ehpb)
 198 cd    print *,'EHPB exitted succesfully.'
 199 C
 200 C Calculate the virtual-bond-angle energy.
 201 C
 202       if (wang.gt.0d0) then
 203         call ebend(ebe)
 204       else
 205         ebe=0
 206       endif
 207 c      print *,"Processor",myrank," computed UB"
 208 C
 209 C Calculate the SC local energy.
 210 C
 211       call esc(escloc)
 212 c      print *,"Processor",myrank," computed USC"
 213 C
 214 C Calculate the virtual-bond torsional energy.
 215 C
 216 cd    print *,'nterm=',nterm
 217       if (wtor.gt.0) then
 218        call etor(etors,edihcnstr)
 219       else
 220        etors=0
 221        edihcnstr=0
 222       endif
 223 c      print *,"Processor",myrank," computed Utor"
 224 C
 225 C 6/23/01 Calculate double-torsional energy
 226 C
 227       if (wtor_d.gt.0) then
 228        call etor_d(etors_d)
 229       else
 230        etors_d=0
 231       endif
 232 c      print *,"Processor",myrank," computed Utord"
 233 C
 234 C 21/5/07 Calculate local sicdechain correlation energy
 235 C
 236       if (wsccor.gt.0.0d0) then
 237         call eback_sc_corr(esccor)
 238       else
 239         esccor=0.0d0
 240       endif
 241 c      print *,"Processor",myrank," computed Usccorr"
 242 C
 243 C 12/1/95 Multi-body terms
 244 C
 245       n_corr=0
 246       n_corr1=0
 247       if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
 248      &    .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
 249          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
 250 cd         write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
 251 cd     &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
 252       else
 253          ecorr=0.0d0
 254          ecorr5=0.0d0
 255          ecorr6=0.0d0
 256          eturn6=0.0d0
 257       endif
 258       if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
 259          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
 260 cd         write (iout,*) "multibody_hb ecorr",ecorr
 261       endif
 262 c      print *,"Processor",myrank," computed Ucorr"
 263 C
 264 C If performing constraint dynamics, call the constraint energy
 265 C  after the equilibration time
 266       if(usampl.and.totT.gt.eq_time) then
 267 c         call EconstrQ
 268          call Econstr_back
 269       else
 270          Uconst=0.0d0
 271          Uconst_back=0.0d0
 272       endif
 273 #ifdef TIMING
 274       time_enecalc=time_enecalc+MPI_Wtime()-time00
 275 #endif
 276 c      print *,"Processor",myrank," computed Uconstr"
 277 #ifdef TIMING
 278       time00=MPI_Wtime()
 279 #endif
 280 c
 281 C Sum the energies
 282 C
 283       energia(1)=evdw
 284 #ifdef SCP14
 285       energia(2)=evdw2-evdw2_14
 286       energia(18)=evdw2_14
 287 #else
 288       energia(2)=evdw2
 289       energia(18)=0.0d0
 290 #endif
 291 #ifdef SPLITELE
 292       energia(3)=ees
 293       energia(16)=evdw1
 294 #else
 295       energia(3)=ees+evdw1
 296       energia(16)=0.0d0
 297 #endif
 298       energia(4)=ecorr
 299       energia(5)=ecorr5
 300       energia(6)=ecorr6
 301       energia(7)=eel_loc
 302       energia(8)=eello_turn3
 303       energia(9)=eello_turn4
 304       energia(10)=eturn6
 305       energia(11)=ebe
 306       energia(12)=escloc
 307       energia(13)=etors
 308       energia(14)=etors_d
 309       energia(15)=ehpb
 310       energia(19)=edihcnstr
 311       energia(17)=estr
 312       energia(20)=Uconst+Uconst_back
 313       energia(21)=esccor
 314       energia(22)=evdw_p
 315       energia(23)=evdw_m
 316       energia(24)=edfadis
 317       energia(25)=edfator
 318       energia(26)=edfanei
 319       energia(27)=edfabet
 320 c      print *," Processor",myrank," calls SUM_ENERGY"
 321       call sum_energy(energia,.true.)
 322 c      print *," Processor",myrank," left SUM_ENERGY"
 323 #ifdef TIMING
 324       time_sumene=time_sumene+MPI_Wtime()-time00
 325 #endif
 326
 327 c      print*, 'etot:',energia(0)
 328
 329       return
 330       end
 331 c-------------------------------------------------------------------------------
 332       subroutine sum_energy(energia,reduce)
 333       implicit real*8 (a-h,o-z)
 334       include 'DIMENSIONS'
 335 #ifndef ISNAN
 336       external proc_proc
 337 #ifdef WINPGI
 338 cMS$ATTRIBUTES C ::  proc_proc
 339 #endif
 340 #endif
 341 #ifdef MPI
 342       include "mpif.h"
 343 #endif
 344       include 'COMMON.SETUP'
 345       include 'COMMON.IOUNITS'
 346       double precision energia(0:n_ene),enebuff(0:n_ene+1)
 347       include 'COMMON.FFIELD'
 348       include 'COMMON.DERIV'
 349       include 'COMMON.INTERACT'
 350       include 'COMMON.SBRIDGE'
 351       include 'COMMON.CHAIN'
 352       include 'COMMON.VAR'
 353       include 'COMMON.CONTROL'
 354       include 'COMMON.TIME1'
 355       logical reduce
 356 #ifdef MPI
 357       if (nfgtasks.gt.1 .and. reduce) then
 358 #ifdef DEBUG
 359         write (iout,*) "energies before REDUCE"
 360         call enerprint(energia)
 361         call flush(iout)
 362 #endif
 363         do i=0,n_ene
 364           enebuff(i)=energia(i)
 365         enddo
 366         time00=MPI_Wtime()
 367         call MPI_Barrier(FG_COMM,IERR)
 368         time_barrier_e=time_barrier_e+MPI_Wtime()-time00
 369         time00=MPI_Wtime()
 370         call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
 371      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 372 #ifdef DEBUG
 373         write (iout,*) "energies after REDUCE"
 374         call enerprint(energia)
 375         call flush(iout)
 376 #endif
 377         time_Reduce=time_Reduce+MPI_Wtime()-time00
 378       endif
 379       if (fg_rank.eq.0) then
 380 #endif
 381 #ifdef TSCSC
 382       evdw=energia(22)+wsct*energia(23)
 383 #else
 384       evdw=energia(1)
 385 #endif
 386 #ifdef SCP14
 387       evdw2=energia(2)+energia(18)
 388       evdw2_14=energia(18)
 389 #else
 390       evdw2=energia(2)
 391 #endif
 392 #ifdef SPLITELE
 393       ees=energia(3)
 394       evdw1=energia(16)
 395 #else
 396       ees=energia(3)
 397       evdw1=0.0d0
 398 #endif
 399       ecorr=energia(4)
 400       ecorr5=energia(5)
 401       ecorr6=energia(6)
 402       eel_loc=energia(7)
 403       eello_turn3=energia(8)
 404       eello_turn4=energia(9)
 405       eturn6=energia(10)
 406       ebe=energia(11)
 407       escloc=energia(12)
 408       etors=energia(13)
 409       etors_d=energia(14)
 410       ehpb=energia(15)
 411       edihcnstr=energia(19)
 412       estr=energia(17)
 413       Uconst=energia(20)
 414       esccor=energia(21)
 415       edfadis=energia(24)
 416       edfator=energia(25)
 417       edfanei=energia(26)
 418       edfabet=energia(27)
 419 #ifdef SPLITELE
 420       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
 421      & +wang*ebe+wtor*etors+wscloc*escloc
 422      & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
 423      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
 424      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
 425      & +wbond*estr+Uconst+wsccor*esccor
 426      & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
 427      & +wdfa_beta*edfabet
 428 #else
 429       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
 430      & +wang*ebe+wtor*etors+wscloc*escloc
 431      & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
 432      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
 433      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
 434      & +wbond*estr+Uconst+wsccor*esccor
 435      & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
 436      & +wdfa_beta*edfabet
 437
 438 #endif
 439       energia(0)=etot
 440 c detecting NaNQ
 441 #ifdef ISNAN
 442 #ifdef AIX
 443       if (isnan(etot).ne.0) energia(0)=1.0d+99
 444 #else
 445       if (isnan(etot)) energia(0)=1.0d+99
 446 #endif
 447 #else
 448       i=0
 449 #ifdef WINPGI
 450       idumm=proc_proc(etot,i)
 451 #else
 452       call proc_proc(etot,i)
 453 #endif
 454       if(i.eq.1)energia(0)=1.0d+99
 455 #endif
 456 #ifdef MPI
 457       endif
 458 #endif
 459       return
 460       end
 461 c-------------------------------------------------------------------------------
 462       subroutine sum_gradient
 463       implicit real*8 (a-h,o-z)
 464       include 'DIMENSIONS'
 465 #ifndef ISNAN
 466       external proc_proc
 467 #ifdef WINPGI
 468 cMS$ATTRIBUTES C ::  proc_proc
 469 #endif
 470 #endif
 471 #ifdef MPI
 472       include 'mpif.h'
 473       double precision gradbufc(3,maxres),gradbufx(3,maxres),
 474      &  glocbuf(4*maxres),gradbufc_sum(3,maxres)
 475 #else
 476       double precision gradbufc(3,maxres),gradbufx(3,maxres),
 477      &  glocbuf(4*maxres),gradbufc_sum(3,maxres)
 478 #endif
 479       include 'COMMON.SETUP'
 480       include 'COMMON.IOUNITS'
 481       include 'COMMON.FFIELD'
 482       include 'COMMON.DERIV'
 483       include 'COMMON.INTERACT'
 484       include 'COMMON.SBRIDGE'
 485       include 'COMMON.CHAIN'
 486       include 'COMMON.VAR'
 487       include 'COMMON.CONTROL'
 488       include 'COMMON.TIME1'
 489       include 'COMMON.MAXGRAD'
 490 #ifdef TIMING
 491       time01=MPI_Wtime()
 492 #endif
 493 #ifdef DEBUG
 494       write (iout,*) "sum_gradient gvdwc, gvdwx"
 495       do i=1,nres
 496         write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
 497      &   i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
 498      &   (gvdwcT(j,i),j=1,3)
 499       enddo
 500       call flush(iout)
 501 #endif
 502 #ifdef MPI
 503 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
 504         if (nfgtasks.gt.1 .and. fg_rank.eq.0)
 505      &    call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
 506 #endif
 507 C
 508 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
 509 C            in virtual-bond-vector coordinates
 510 C
 511 #ifdef DEBUG
 512 c      write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
 513 c      do i=1,nres-1
 514 c        write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
 515 c     &   i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
 516 c      enddo
 517 c      write (iout,*) "gel_loc_tur3 gel_loc_turn4"
 518 c      do i=1,nres-1
 519 c        write (iout,'(i5,3f10.5,2x,f10.5)')
 520 c     &  i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
 521 c      enddo
 522       write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
 523       do i=1,nres
 524         write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
 525      &   i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
 526      &   g_corr5_loc(i)
 527       enddo
 528       call flush(iout)
 529 #endif
 530 #ifdef SPLITELE
 531 #ifdef TSCSC
 532       do i=1,nct
 533         do j=1,3
 534           gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
 535      &                wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
 536      &                welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
 537      &                wel_loc*gel_loc_long(j,i)+
 538      &                wcorr*gradcorr_long(j,i)+
 539      &                wcorr5*gradcorr5_long(j,i)+
 540      &                wcorr6*gradcorr6_long(j,i)+
 541      &                wturn6*gcorr6_turn_long(j,i)+
 542      &                wstrain*ghpbc(j,i)+
 543      &                wdfa_dist*gdfad(j,i)+
 544      &                wdfa_tor*gdfat(j,i)+
 545      &                wdfa_nei*gdfan(j,i)+
 546      &                wdfa_beta*gdfab(j,i)
 547
 548         enddo
 549       enddo
 550 #else
 551       do i=1,nct
 552         do j=1,3
 553           gradbufc(j,i)=wsc*gvdwc(j,i)+
 554      &                wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
 555      &                welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
 556      &                wel_loc*gel_loc_long(j,i)+
 557      &                wcorr*gradcorr_long(j,i)+
 558      &                wcorr5*gradcorr5_long(j,i)+
 559      &                wcorr6*gradcorr6_long(j,i)+
 560      &                wturn6*gcorr6_turn_long(j,i)+
 561      &                wstrain*ghpbc(j,i)+
 562      &                wdfa_dist*gdfad(j,i)+
 563      &                wdfa_tor*gdfat(j,i)+
 564      &                wdfa_nei*gdfan(j,i)+
 565      &                wdfa_beta*gdfab(j,i)
 566
 567         enddo
 568       enddo
 569 #endif
 570 #else
 571       do i=1,nct
 572         do j=1,3
 573           gradbufc(j,i)=wsc*gvdwc(j,i)+
 574      &                wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
 575      &                welec*gelc_long(j,i)+
 576      &                wbond*gradb(j,i)+
 577      &                wel_loc*gel_loc_long(j,i)+
 578      &                wcorr*gradcorr_long(j,i)+
 579      &                wcorr5*gradcorr5_long(j,i)+
 580      &                wcorr6*gradcorr6_long(j,i)+
 581      &                wturn6*gcorr6_turn_long(j,i)+
 582      &                wstrain*ghpbc(j,i)+
 583      &                wdfa_dist*gdfad(j,i)+
 584      &                wdfa_tor*gdfat(j,i)+
 585      &                wdfa_nei*gdfan(j,i)+
 586      &                wdfa_beta*gdfab(j,i)
 587
 588
 589         enddo
 590       enddo
 591 #endif
 592 #ifdef MPI
 593       if (nfgtasks.gt.1) then
 594       time00=MPI_Wtime()
 595 #ifdef DEBUG
 596       write (iout,*) "gradbufc before allreduce"
 597       do i=1,nres
 598         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 599       enddo
 600       call flush(iout)
 601 #endif
 602       call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
 603      &    MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
 604       time_reduce=time_reduce+MPI_Wtime()-time00
 605 #ifdef DEBUG
 606       write (iout,*) "gradbufc_sum after allreduce"
 607       do i=1,nres
 608         write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
 609       enddo
 610       call flush(iout)
 611 #endif
 612 #ifdef TIMING
 613       time_allreduce=time_allreduce+MPI_Wtime()-time00
 614 #endif
 615       do i=nnt,nres
 616         do k=1,3
 617           gradbufc(k,i)=0.0d0
 618         enddo
 619       enddo
 620       do i=igrad_start,igrad_end
 621         do j=jgrad_start(i),jgrad_end(i)
 622           do k=1,3
 623             gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
 624           enddo
 625         enddo
 626       enddo
 627       else
 628 #endif
 629 #ifdef DEBUG
 630       write (iout,*) "gradbufc"
 631       do i=1,nres
 632         write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
 633       enddo
 634       call flush(iout)
 635 #endif
 636       do i=nnt,nres-1
 637         do k=1,3
 638           gradbufc(k,i)=0.0d0
 639         enddo
 640         do j=i+1,nres
 641           do k=1,3
 642             gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
 643           enddo
 644         enddo
 645       enddo
 646 #ifdef MPI
 647       endif
 648 #endif
 649       do k=1,3
 650         gradbufc(k,nres)=0.0d0
 651       enddo
 652       do i=1,nct
 653         do j=1,3
 654 #ifdef SPLITELE
 655           gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
 656      &                wel_loc*gel_loc(j,i)+
 657      &                0.5d0*(wscp*gvdwc_scpp(j,i)+
 658      &                welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
 659      &                wel_loc*gel_loc_long(j,i)+
 660      &                wcorr*gradcorr_long(j,i)+
 661      &                wcorr5*gradcorr5_long(j,i)+
 662      &                wcorr6*gradcorr6_long(j,i)+
 663      &                wturn6*gcorr6_turn_long(j,i))+
 664      &                wbond*gradb(j,i)+
 665      &                wcorr*gradcorr(j,i)+
 666      &                wturn3*gcorr3_turn(j,i)+
 667      &                wturn4*gcorr4_turn(j,i)+
 668      &                wcorr5*gradcorr5(j,i)+
 669      &                wcorr6*gradcorr6(j,i)+
 670      &                wturn6*gcorr6_turn(j,i)+
 671      &                wsccor*gsccorc(j,i)
 672      &               +wscloc*gscloc(j,i)
 673 #else
 674           gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
 675      &                wel_loc*gel_loc(j,i)+
 676      &                0.5d0*(wscp*gvdwc_scpp(j,i)+
 677      &                welec*gelc_long(j,i)
 678      &                wel_loc*gel_loc_long(j,i)+
 679      &                wcorr*gcorr_long(j,i)+
 680      &                wcorr5*gradcorr5_long(j,i)+
 681      &                wcorr6*gradcorr6_long(j,i)+
 682      &                wturn6*gcorr6_turn_long(j,i))+
 683      &                wbond*gradb(j,i)+
 684      &                wcorr*gradcorr(j,i)+
 685      &                wturn3*gcorr3_turn(j,i)+
 686      &                wturn4*gcorr4_turn(j,i)+
 687      &                wcorr5*gradcorr5(j,i)+
 688      &                wcorr6*gradcorr6(j,i)+
 689      &                wturn6*gcorr6_turn(j,i)+
 690      &                wsccor*gsccorc(j,i)
 691      &               +wscloc*gscloc(j,i)
 692 #endif
 693 #ifdef TSCSC
 694           gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
 695      &                  wscp*gradx_scp(j,i)+
 696      &                  wbond*gradbx(j,i)+
 697      &                  wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
 698      &                  wsccor*gsccorx(j,i)
 699      &                 +wscloc*gsclocx(j,i)
 700 #else
 701           gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
 702      &                  wbond*gradbx(j,i)+
 703      &                  wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
 704      &                  wsccor*gsccorx(j,i)
 705      &                 +wscloc*gsclocx(j,i)
 706 #endif
 707         enddo
 708       enddo
 709 #ifdef DEBUG
 710       write (iout,*) "gloc before adding corr"
 711       do i=1,4*nres
 712         write (iout,*) i,gloc(i,icg)
 713       enddo
 714 #endif
 715       do i=1,nres-3
 716         gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
 717      &   +wcorr5*g_corr5_loc(i)
 718      &   +wcorr6*g_corr6_loc(i)
 719      &   +wturn4*gel_loc_turn4(i)
 720      &   +wturn3*gel_loc_turn3(i)
 721      &   +wturn6*gel_loc_turn6(i)
 722      &   +wel_loc*gel_loc_loc(i)
 723      &   +wsccor*gsccor_loc(i)
 724       enddo
 725 #ifdef DEBUG
 726       write (iout,*) "gloc after adding corr"
 727       do i=1,4*nres
 728         write (iout,*) i,gloc(i,icg)
 729       enddo
 730 #endif
 731 #ifdef MPI
 732       if (nfgtasks.gt.1) then
 733         do j=1,3
 734           do i=1,nres
 735             gradbufc(j,i)=gradc(j,i,icg)
 736             gradbufx(j,i)=gradx(j,i,icg)
 737           enddo
 738         enddo
 739         do i=1,4*nres
 740           glocbuf(i)=gloc(i,icg)
 741         enddo
 742         time00=MPI_Wtime()
 743         call MPI_Barrier(FG_COMM,IERR)
 744         time_barrier_g=time_barrier_g+MPI_Wtime()-time00
 745         time00=MPI_Wtime()
 746         call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
 747      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 748         call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
 749      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 750         call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
 751      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
 752         time_reduce=time_reduce+MPI_Wtime()-time00
 753 #ifdef DEBUG
 754       write (iout,*) "gloc after reduce"
 755       do i=1,4*nres
 756         write (iout,*) i,gloc(i,icg)
 757       enddo
 758 #endif
 759       endif
 760 #endif
 761       if (gnorm_check) then
 762 c
 763 c Compute the maximum elements of the gradient
 764 c
 765       gvdwc_max=0.0d0
 766       gvdwc_scp_max=0.0d0
 767       gelc_max=0.0d0
 768       gvdwpp_max=0.0d0
 769       gradb_max=0.0d0
 770       ghpbc_max=0.0d0
 771       gradcorr_max=0.0d0
 772       gel_loc_max=0.0d0
 773       gcorr3_turn_max=0.0d0
 774       gcorr4_turn_max=0.0d0
 775       gradcorr5_max=0.0d0
 776       gradcorr6_max=0.0d0
 777       gcorr6_turn_max=0.0d0
 778       gsccorc_max=0.0d0
 779       gscloc_max=0.0d0
 780       gvdwx_max=0.0d0
 781       gradx_scp_max=0.0d0
 782       ghpbx_max=0.0d0
 783       gradxorr_max=0.0d0
 784       gsccorx_max=0.0d0
 785       gsclocx_max=0.0d0
 786       do i=1,nct
 787         gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
 788         if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
 789 #ifdef TSCSC
 790         gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
 791         if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
 792 #endif
 793         gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
 794         if (gvdwc_scp_norm.gt.gvdwc_scp_max)
 795      &   gvdwc_scp_max=gvdwc_scp_norm
 796         gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
 797         if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
 798         gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
 799         if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
 800         gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
 801         if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
 802         ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
 803         if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
 804         gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
 805         if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
 806         gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
 807         if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
 808         gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
 809      &    gcorr3_turn(1,i)))
 810         if (gcorr3_turn_norm.gt.gcorr3_turn_max)
 811      &    gcorr3_turn_max=gcorr3_turn_norm
 812         gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
 813      &    gcorr4_turn(1,i)))
 814         if (gcorr4_turn_norm.gt.gcorr4_turn_max)
 815      &    gcorr4_turn_max=gcorr4_turn_norm
 816         gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
 817         if (gradcorr5_norm.gt.gradcorr5_max)
 818      &    gradcorr5_max=gradcorr5_norm
 819         gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
 820         if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
 821         gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
 822      &    gcorr6_turn(1,i)))
 823         if (gcorr6_turn_norm.gt.gcorr6_turn_max)
 824      &    gcorr6_turn_max=gcorr6_turn_norm
 825         gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
 826         if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
 827         gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
 828         if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
 829         gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
 830         if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
 831 #ifdef TSCSC
 832         gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
 833         if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
 834 #endif
 835         gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
 836         if (gradx_scp_norm.gt.gradx_scp_max)
 837      &    gradx_scp_max=gradx_scp_norm
 838         ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
 839         if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
 840         gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
 841         if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
 842         gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
 843         if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
 844         gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
 845         if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
 846       enddo
 847       if (gradout) then
 848 #ifdef AIX
 849         open(istat,file=statname,position="append")
 850 #else
 851         open(istat,file=statname,access="append")
 852 #endif
 853         write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
 854      &     gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
 855      &     gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
 856      &     gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
 857      &     gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
 858      &     gsccorx_max,gsclocx_max
 859         close(istat)
 860         if (gvdwc_max.gt.1.0d4) then
 861           write (iout,*) "gvdwc gvdwx gradb gradbx"
 862           do i=nnt,nct
 863             write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
 864      &        gradb(j,i),gradbx(j,i),j=1,3)
 865           enddo
 866           call pdbout(0.0d0,'cipiszcze',iout)
 867           call flush(iout)
 868         endif
 869       endif
 870       endif
 871 #ifdef DEBUG
 872       write (iout,*) "gradc gradx gloc"
 873       do i=1,nres
 874         write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
 875      &   i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
 876       enddo
 877 #endif
 878 #ifdef TIMING
 879       time_sumgradient=time_sumgradient+MPI_Wtime()-time01
 880 #endif
 881       return
 882       end
 883 c-------------------------------------------------------------------------------
 884       subroutine rescale_weights(t_bath)
 885       implicit real*8 (a-h,o-z)
 886       include 'DIMENSIONS'
 887       include 'COMMON.IOUNITS'
 888       include 'COMMON.FFIELD'
 889       include 'COMMON.SBRIDGE'
 890       double precision kfac /2.4d0/
 891       double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
 892 c      facT=temp0/t_bath
 893 c      facT=2*temp0/(t_bath+temp0)
 894       if (rescale_mode.eq.0) then
 895         facT=1.0d0
 896         facT2=1.0d0
 897         facT3=1.0d0
 898         facT4=1.0d0
 899         facT5=1.0d0
 900       else if (rescale_mode.eq.1) then
 901         facT=kfac/(kfac-1.0d0+t_bath/temp0)
 902         facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
 903         facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
 904         facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
 905         facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
 906       else if (rescale_mode.eq.2) then
 907         x=t_bath/temp0
 908         x2=x*x
 909         x3=x2*x
 910         x4=x3*x
 911         x5=x4*x
 912         facT=licznik/dlog(dexp(x)+dexp(-x))
 913         facT2=licznik/dlog(dexp(x2)+dexp(-x2))
 914         facT3=licznik/dlog(dexp(x3)+dexp(-x3))
 915         facT4=licznik/dlog(dexp(x4)+dexp(-x4))
 916         facT5=licznik/dlog(dexp(x5)+dexp(-x5))
 917       else
 918         write (iout,*) "Wrong RESCALE_MODE",rescale_mode
 919         write (*,*) "Wrong RESCALE_MODE",rescale_mode
 920 #ifdef MPI
 921        call MPI_Finalize(MPI_COMM_WORLD,IERROR)
 922 #endif
 923        stop 555
 924       endif
 925       welec=weights(3)*fact
 926       wcorr=weights(4)*fact3
 927       wcorr5=weights(5)*fact4
 928       wcorr6=weights(6)*fact5
 929       wel_loc=weights(7)*fact2
 930       wturn3=weights(8)*fact2
 931       wturn4=weights(9)*fact3
 932       wturn6=weights(10)*fact5
 933       wtor=weights(13)*fact
 934       wtor_d=weights(14)*fact2
 935       wsccor=weights(21)*fact
 936 #ifdef TSCSC
 937 c      wsct=t_bath/temp0
 938       wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
 939 #endif
 940       return
 941       end
 942 C------------------------------------------------------------------------
 943       subroutine enerprint(energia)
 944       implicit real*8 (a-h,o-z)
 945       include 'DIMENSIONS'
 946       include 'COMMON.IOUNITS'
 947       include 'COMMON.FFIELD'
 948       include 'COMMON.SBRIDGE'
 949       include 'COMMON.MD_'
 950       double precision energia(0:n_ene)
 951       etot=energia(0)
 952 #ifdef TSCSC
 953       evdw=energia(22)+wsct*energia(23)
 954 #else
 955       evdw=energia(1)
 956 #endif
 957       evdw2=energia(2)
 958 #ifdef SCP14
 959       evdw2=energia(2)+energia(18)
 960 #else
 961       evdw2=energia(2)
 962 #endif
 963       ees=energia(3)
 964 #ifdef SPLITELE
 965       evdw1=energia(16)
 966 #endif
 967       ecorr=energia(4)
 968       ecorr5=energia(5)
 969       ecorr6=energia(6)
 970       eel_loc=energia(7)
 971       eello_turn3=energia(8)
 972       eello_turn4=energia(9)
 973       eello_turn6=energia(10)
 974       ebe=energia(11)
 975       escloc=energia(12)
 976       etors=energia(13)
 977       etors_d=energia(14)
 978       ehpb=energia(15)
 979       edihcnstr=energia(19)
 980       estr=energia(17)
 981       Uconst=energia(20)
 982       esccor=energia(21)
 983 C     Juyong
 984       edfadis = energia(24)
 985       edfator = energia(25)
 986       edfanei = energia(26)
 987       edfabet = energia(27)
 988 C
 989 #ifdef SPLITELE
 990       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
 991      &  estr,wbond,ebe,wang,
 992      &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
 993      &  ecorr,wcorr,
 994      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
 995      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
 996      &  edihcnstr,ebr*nss,
 997      &  Uconst,edfadis,edfator,edfanei,edfabet,etot
 998    10 format (/'Virtual-chain energies:'//
 999      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1000      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1001      & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1002      & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
1003      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1004      & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1005      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1006      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1007      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1008      & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
1009      & ' (SS bridges & dist. cnstr.)'/
1010      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1011      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1012      & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1013      & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1014      & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1015      & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1016      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1017      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1018      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1019      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1020      & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1021      & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/
1022      & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/
1023      & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/
1024      & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/
1025      & 'ETOT=  ',1pE16.6,' (total)')
1026 #else
1027       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1028      &  estr,wbond,ebe,wang,
1029      &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1030      &  ecorr,wcorr,
1031      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1032      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1033      &  ebr*nss,
1034      &  Uconst,edfadis,edfator,edfanei,edfabet,etot
1035    10 format (/'Virtual-chain energies:'//
1036      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1037      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1038      & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1039      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1040      & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1041      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1042      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1043      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1044      & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
1045      & ' (SS bridges & dist. cnstr.)'/
1046      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1047      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1048      & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1049      & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1050      & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1051      & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1052      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1053      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1054      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1055      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1056      & 'UCONST=',1pE16.6,' (Constraint energy)'/
1057      & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/
1058      & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/
1059      & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/
1060      & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/
1061      & 'ETOT=  ',1pE16.6,' (total)')
1062 #endif
1063       return
1064       end
1065 C-----------------------------------------------------------------------
1066       subroutine elj(evdw,evdw_p,evdw_m)
1067 C
1068 C This subroutine calculates the interaction energy of nonbonded side chains
1069 C assuming the LJ potential of interaction.
1070 C
1071       implicit real*8 (a-h,o-z)
1072       include 'DIMENSIONS'
1073       parameter (accur=1.0d-10)
1074       include 'COMMON.GEO'
1075       include 'COMMON.VAR'
1076       include 'COMMON.LOCAL'
1077       include 'COMMON.CHAIN'
1078       include 'COMMON.DERIV'
1079       include 'COMMON.INTERACT'
1080       include 'COMMON.TORSION'
1081       include 'COMMON.SBRIDGE'
1082       include 'COMMON.NAMES'
1083       include 'COMMON.IOUNITS'
1084       include 'COMMON.CONTACTS'
1085 #ifdef MOMENT
1086       include 'COMMON.CONTACTS.MOMENT'
1087 #endif
1088       dimension gg(3)
1089 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1090       evdw=0.0D0
1091       do i=iatsc_s,iatsc_e
1092         itypi=itype(i)
1093         itypi1=itype(i+1)
1094         xi=c(1,nres+i)
1095         yi=c(2,nres+i)
1096         zi=c(3,nres+i)
1097 C Change 12/1/95
1098         num_conti=0
1099 C
1100 C Calculate SC interaction energy.
1101 C
1102         do iint=1,nint_gr(i)
1103 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1104 cd   &                  'iend=',iend(i,iint)
1105           do j=istart(i,iint),iend(i,iint)
1106             itypj=itype(j)
1107             xj=c(1,nres+j)-xi
1108             yj=c(2,nres+j)-yi
1109             zj=c(3,nres+j)-zi
1110 C Change 12/1/95 to calculate four-body interactions
1111             rij=xj*xj+yj*yj+zj*zj
1112             rrij=1.0D0/rij
1113 c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1114             eps0ij=eps(itypi,itypj)
1115             fac=rrij**expon2
1116             e1=fac*fac*aa(itypi,itypj)
1117             e2=fac*bb(itypi,itypj)
1118             evdwij=e1+e2
1119 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1120 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1121 cd          write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1122 cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1123 cd   &        bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1124 cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
1125 #ifdef TSCSC
1126             if (bb(itypi,itypj).gt.0) then
1127                evdw_p=evdw_p+evdwij
1128             else
1129                evdw_m=evdw_m+evdwij
1130             endif
1131 #else
1132             evdw=evdw+evdwij
1133 #endif
1134 C
1135 C Calculate the components of the gradient in DC and X
1136 C
1137             fac=-rrij*(e1+evdwij)
1138             gg(1)=xj*fac
1139             gg(2)=yj*fac
1140             gg(3)=zj*fac
1141 #ifdef TSCSC
1142             if (bb(itypi,itypj).gt.0.0d0) then
1143               do k=1,3
1144                 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1145                 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1146                 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1147                 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1148               enddo
1149             else
1150               do k=1,3
1151                 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1152                 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1153                 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1154                 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1155               enddo
1156             endif
1157 #else
1158             do k=1,3
1159               gvdwx(k,i)=gvdwx(k,i)-gg(k)
1160               gvdwx(k,j)=gvdwx(k,j)+gg(k)
1161               gvdwc(k,i)=gvdwc(k,i)-gg(k)
1162               gvdwc(k,j)=gvdwc(k,j)+gg(k)
1163             enddo
1164 #endif
1165 cgrad            do k=i,j-1
1166 cgrad              do l=1,3
1167 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
1168 cgrad              enddo
1169 cgrad            enddo
1170 C
1171 C 12/1/95, revised on 5/20/97
1172 C
1173 C Calculate the contact function. The ith column of the array JCONT will
1174 C contain the numbers of atoms that make contacts with the atom I (of numbers
1175 C greater than I). The arrays FACONT and GACONT will contain the values of
1176 C the contact function and its derivative.
1177 C
1178 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1179 c           if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1180 C Uncomment next line, if the correlation interactions are contact function only
1181             if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1182               rij=dsqrt(rij)
1183               sigij=sigma(itypi,itypj)
1184               r0ij=rs0(itypi,itypj)
1185 C
1186 C Check whether the SC's are not too far to make a contact.
1187 C
1188               rcut=1.5d0*r0ij
1189               call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1190 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1191 C
1192               if (fcont.gt.0.0D0) then
1193 C If the SC-SC distance if close to sigma, apply spline.
1194 cAdam           call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1195 cAdam &             fcont1,fprimcont1)
1196 cAdam           fcont1=1.0d0-fcont1
1197 cAdam           if (fcont1.gt.0.0d0) then
1198 cAdam             fprimcont=fprimcont*fcont1+fcont*fprimcont1
1199 cAdam             fcont=fcont*fcont1
1200 cAdam           endif
1201 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1202 cga             eps0ij=1.0d0/dsqrt(eps0ij)
1203 cga             do k=1,3
1204 cga               gg(k)=gg(k)*eps0ij
1205 cga             enddo
1206 cga             eps0ij=-evdwij*eps0ij
1207 C Uncomment for AL's type of SC correlation interactions.
1208 cadam           eps0ij=-evdwij
1209                 num_conti=num_conti+1
1210                 jcont(num_conti,i)=j
1211                 facont(num_conti,i)=fcont*eps0ij
1212                 fprimcont=eps0ij*fprimcont/rij
1213                 fcont=expon*fcont
1214 cAdam           gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1215 cAdam           gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1216 cAdam           gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1217 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1218                 gacont(1,num_conti,i)=-fprimcont*xj
1219                 gacont(2,num_conti,i)=-fprimcont*yj
1220                 gacont(3,num_conti,i)=-fprimcont*zj
1221 cd              write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1222 cd              write (iout,'(2i3,3f10.5)')
1223 cd   &           i,j,(gacont(kk,num_conti,i),kk=1,3)
1224               endif
1225             endif
1226           enddo      ! j
1227         enddo        ! iint
1228 C Change 12/1/95
1229         num_cont(i)=num_conti
1230       enddo          ! i
1231       do i=1,nct
1232         do j=1,3
1233           gvdwc(j,i)=expon*gvdwc(j,i)
1234           gvdwx(j,i)=expon*gvdwx(j,i)
1235         enddo
1236       enddo
1237 C******************************************************************************
1238 C
1239 C                              N O T E !!!
1240 C
1241 C To save time, the factor of EXPON has been extracted from ALL components
1242 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1243 C use!
1244 C
1245 C******************************************************************************
1246       return
1247       end
1248 C-----------------------------------------------------------------------------
1249       subroutine eljk(evdw,evdw_p,evdw_m)
1250 C
1251 C This subroutine calculates the interaction energy of nonbonded side chains
1252 C assuming the LJK potential of interaction.
1253 C
1254       implicit real*8 (a-h,o-z)
1255       include 'DIMENSIONS'
1256       include 'COMMON.GEO'
1257       include 'COMMON.VAR'
1258       include 'COMMON.LOCAL'
1259       include 'COMMON.CHAIN'
1260       include 'COMMON.DERIV'
1261       include 'COMMON.INTERACT'
1262       include 'COMMON.IOUNITS'
1263       include 'COMMON.NAMES'
1264       dimension gg(3)
1265       logical scheck
1266 c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1267       evdw=0.0D0
1268       do i=iatsc_s,iatsc_e
1269         itypi=itype(i)
1270         itypi1=itype(i+1)
1271         xi=c(1,nres+i)
1272         yi=c(2,nres+i)
1273         zi=c(3,nres+i)
1274 C
1275 C Calculate SC interaction energy.
1276 C
1277         do iint=1,nint_gr(i)
1278           do j=istart(i,iint),iend(i,iint)
1279             itypj=itype(j)
1280             xj=c(1,nres+j)-xi
1281             yj=c(2,nres+j)-yi
1282             zj=c(3,nres+j)-zi
1283             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1284             fac_augm=rrij**expon
1285             e_augm=augm(itypi,itypj)*fac_augm
1286             r_inv_ij=dsqrt(rrij)
1287             rij=1.0D0/r_inv_ij
1288             r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1289             fac=r_shift_inv**expon
1290             e1=fac*fac*aa(itypi,itypj)
1291             e2=fac*bb(itypi,itypj)
1292             evdwij=e_augm+e1+e2
1293 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1294 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1295 cd          write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1296 cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1297 cd   &        bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1298 cd   &        sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1299 cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
1300 #ifdef TSCSC
1301             if (bb(itypi,itypj).gt.0) then
1302                evdw_p=evdw_p+evdwij
1303             else
1304                evdw_m=evdw_m+evdwij
1305             endif
1306 #else
1307             evdw=evdw+evdwij
1308 #endif
1309 C
1310 C Calculate the components of the gradient in DC and X
1311 C
1312             fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1313             gg(1)=xj*fac
1314             gg(2)=yj*fac
1315             gg(3)=zj*fac
1316 #ifdef TSCSC
1317             if (bb(itypi,itypj).gt.0.0d0) then
1318               do k=1,3
1319                 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1320                 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1321                 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1322                 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1323               enddo
1324             else
1325               do k=1,3
1326                 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1327                 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1328                 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1329                 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1330               enddo
1331             endif
1332 #else
1333             do k=1,3
1334               gvdwx(k,i)=gvdwx(k,i)-gg(k)
1335               gvdwx(k,j)=gvdwx(k,j)+gg(k)
1336               gvdwc(k,i)=gvdwc(k,i)-gg(k)
1337               gvdwc(k,j)=gvdwc(k,j)+gg(k)
1338             enddo
1339 #endif
1340 cgrad            do k=i,j-1
1341 cgrad              do l=1,3
1342 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
1343 cgrad              enddo
1344 cgrad            enddo
1345           enddo      ! j
1346         enddo        ! iint
1347       enddo          ! i
1348       do i=1,nct
1349         do j=1,3
1350           gvdwc(j,i)=expon*gvdwc(j,i)
1351           gvdwx(j,i)=expon*gvdwx(j,i)
1352         enddo
1353       enddo
1354       return
1355       end
1356 C-----------------------------------------------------------------------------
1357       subroutine ebp(evdw,evdw_p,evdw_m)
1358 C
1359 C This subroutine calculates the interaction energy of nonbonded side chains
1360 C assuming the Berne-Pechukas potential of interaction.
1361 C
1362       implicit real*8 (a-h,o-z)
1363       include 'DIMENSIONS'
1364       include 'COMMON.GEO'
1365       include 'COMMON.VAR'
1366       include 'COMMON.LOCAL'
1367       include 'COMMON.CHAIN'
1368       include 'COMMON.DERIV'
1369       include 'COMMON.NAMES'
1370       include 'COMMON.INTERACT'
1371       include 'COMMON.IOUNITS'
1372       include 'COMMON.CALC'
1373       common /srutu/ icall
1374 c     double precision rrsave(maxdim)
1375       logical lprn
1376       evdw=0.0D0
1377 c     print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1378       evdw=0.0D0
1379 c     if (icall.eq.0) then
1380 c       lprn=.true.
1381 c     else
1382         lprn=.false.
1383 c     endif
1384       ind=0
1385       do i=iatsc_s,iatsc_e
1386         itypi=itype(i)
1387         itypi1=itype(i+1)
1388         xi=c(1,nres+i)
1389         yi=c(2,nres+i)
1390         zi=c(3,nres+i)
1391         dxi=dc_norm(1,nres+i)
1392         dyi=dc_norm(2,nres+i)
1393         dzi=dc_norm(3,nres+i)
1394 c        dsci_inv=dsc_inv(itypi)
1395         dsci_inv=vbld_inv(i+nres)
1396 C
1397 C Calculate SC interaction energy.
1398 C
1399         do iint=1,nint_gr(i)
1400           do j=istart(i,iint),iend(i,iint)
1401             ind=ind+1
1402             itypj=itype(j)
1403 c            dscj_inv=dsc_inv(itypj)
1404             dscj_inv=vbld_inv(j+nres)
1405             chi1=chi(itypi,itypj)
1406             chi2=chi(itypj,itypi)
1407             chi12=chi1*chi2
1408             chip1=chip(itypi)
1409             chip2=chip(itypj)
1410             chip12=chip1*chip2
1411             alf1=alp(itypi)
1412             alf2=alp(itypj)
1413             alf12=0.5D0*(alf1+alf2)
1414 C For diagnostics only!!!
1415 c           chi1=0.0D0
1416 c           chi2=0.0D0
1417 c           chi12=0.0D0
1418 c           chip1=0.0D0
1419 c           chip2=0.0D0
1420 c           chip12=0.0D0
1421 c           alf1=0.0D0
1422 c           alf2=0.0D0
1423 c           alf12=0.0D0
1424             xj=c(1,nres+j)-xi
1425             yj=c(2,nres+j)-yi
1426             zj=c(3,nres+j)-zi
1427             dxj=dc_norm(1,nres+j)
1428             dyj=dc_norm(2,nres+j)
1429             dzj=dc_norm(3,nres+j)
1430             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1431 cd          if (icall.eq.0) then
1432 cd            rrsave(ind)=rrij
1433 cd          else
1434 cd            rrij=rrsave(ind)
1435 cd          endif
1436             rij=dsqrt(rrij)
1437 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1438             call sc_angular
1439 C Calculate whole angle-dependent part of epsilon and contributions
1440 C to its derivatives
1441             fac=(rrij*sigsq)**expon2
1442             e1=fac*fac*aa(itypi,itypj)
1443             e2=fac*bb(itypi,itypj)
1444             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1445             eps2der=evdwij*eps3rt
1446             eps3der=evdwij*eps2rt
1447             evdwij=evdwij*eps2rt*eps3rt
1448 #ifdef TSCSC
1449             if (bb(itypi,itypj).gt.0) then
1450                evdw_p=evdw_p+evdwij
1451             else
1452                evdw_m=evdw_m+evdwij
1453             endif
1454 #else
1455             evdw=evdw+evdwij
1456 #endif
1457             if (lprn) then
1458             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1459             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1460 cd            write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1461 cd     &        restyp(itypi),i,restyp(itypj),j,
1462 cd     &        epsi,sigm,chi1,chi2,chip1,chip2,
1463 cd     &        eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1464 cd     &        om1,om2,om12,1.0D0/dsqrt(rrij),
1465 cd     &        evdwij
1466             endif
1467 C Calculate gradient components.
1468             e1=e1*eps1*eps2rt**2*eps3rt**2
1469             fac=-expon*(e1+evdwij)
1470             sigder=fac/sigsq
1471             fac=rrij*fac
1472 C Calculate radial part of the gradient
1473             gg(1)=xj*fac
1474             gg(2)=yj*fac
1475             gg(3)=zj*fac
1476 C Calculate the angular part of the gradient and sum add the contributions
1477 C to the appropriate components of the Cartesian gradient.
1478 #ifdef TSCSC
1479             if (bb(itypi,itypj).gt.0) then
1480                call sc_grad
1481             else
1482                call sc_grad_T
1483             endif
1484 #else
1485             call sc_grad
1486 #endif
1487           enddo      ! j
1488         enddo        ! iint
1489       enddo          ! i
1490 c     stop
1491       return
1492       end
1493 C-----------------------------------------------------------------------------
1494       subroutine egb(evdw,evdw_p,evdw_m)
1495 C
1496 C This subroutine calculates the interaction energy of nonbonded side chains
1497 C assuming the Gay-Berne potential of interaction.
1498 C
1499       implicit real*8 (a-h,o-z)
1500       include 'DIMENSIONS'
1501       include 'COMMON.GEO'
1502       include 'COMMON.VAR'
1503       include 'COMMON.LOCAL'
1504       include 'COMMON.CHAIN'
1505       include 'COMMON.DERIV'
1506       include 'COMMON.NAMES'
1507       include 'COMMON.INTERACT'
1508       include 'COMMON.IOUNITS'
1509       include 'COMMON.CALC'
1510       include 'COMMON.CONTROL'
1511       logical lprn
1512       evdw=0.0D0
1513 ccccc      energy_dec=.false.
1514 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1515       evdw=0.0D0
1516       evdw_p=0.0D0
1517       evdw_m=0.0D0
1518       lprn=.false.
1519 c     if (icall.eq.0) lprn=.false.
1520       ind=0
1521       do i=iatsc_s,iatsc_e
1522         itypi=itype(i)
1523         itypi1=itype(i+1)
1524         xi=c(1,nres+i)
1525         yi=c(2,nres+i)
1526         zi=c(3,nres+i)
1527         dxi=dc_norm(1,nres+i)
1528         dyi=dc_norm(2,nres+i)
1529         dzi=dc_norm(3,nres+i)
1530 c        dsci_inv=dsc_inv(itypi)
1531         dsci_inv=vbld_inv(i+nres)
1532 c        write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1533 c        write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1534 C
1535 C Calculate SC interaction energy.
1536 C
1537         do iint=1,nint_gr(i)
1538           do j=istart(i,iint),iend(i,iint)
1539             ind=ind+1
1540             itypj=itype(j)
1541 c            dscj_inv=dsc_inv(itypj)
1542             dscj_inv=vbld_inv(j+nres)
1543 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1544 c     &       1.0d0/vbld(j+nres)
1545 c            write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1546             sig0ij=sigma(itypi,itypj)
1547             chi1=chi(itypi,itypj)
1548             chi2=chi(itypj,itypi)
1549             chi12=chi1*chi2
1550             chip1=chip(itypi)
1551             chip2=chip(itypj)
1552             chip12=chip1*chip2
1553             alf1=alp(itypi)
1554             alf2=alp(itypj)
1555             alf12=0.5D0*(alf1+alf2)
1556 C For diagnostics only!!!
1557 c           chi1=0.0D0
1558 c           chi2=0.0D0
1559 c           chi12=0.0D0
1560 c           chip1=0.0D0
1561 c           chip2=0.0D0
1562 c           chip12=0.0D0
1563 c           alf1=0.0D0
1564 c           alf2=0.0D0
1565 c           alf12=0.0D0
1566             xj=c(1,nres+j)-xi
1567             yj=c(2,nres+j)-yi
1568             zj=c(3,nres+j)-zi
1569             dxj=dc_norm(1,nres+j)
1570             dyj=dc_norm(2,nres+j)
1571             dzj=dc_norm(3,nres+j)
1572 c            write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1573 c            write (iout,*) "j",j," dc_norm",
1574 c     &       dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1575             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1576             rij=dsqrt(rrij)
1577 C Calculate angle-dependent terms of energy and contributions to their
1578 C derivatives.
1579             call sc_angular
1580             sigsq=1.0D0/sigsq
1581             sig=sig0ij*dsqrt(sigsq)
1582             rij_shift=1.0D0/rij-sig+sig0ij
1583 c for diagnostics; uncomment
1584 c            rij_shift=1.2*sig0ij
1585 C I hate to put IF's in the loops, but here don't have another choice!!!!
1586             if (rij_shift.le.0.0D0) then
1587               evdw=1.0D20
1588 cd              write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1589 cd     &        restyp(itypi),i,restyp(itypj),j,
1590 cd     &        rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1591               return
1592             endif
1593             sigder=-sig*sigsq
1594 c---------------------------------------------------------------
1595             rij_shift=1.0D0/rij_shift
1596             fac=rij_shift**expon
1597             e1=fac*fac*aa(itypi,itypj)
1598             e2=fac*bb(itypi,itypj)
1599             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1600             eps2der=evdwij*eps3rt
1601             eps3der=evdwij*eps2rt
1602 c            write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1603 c     &        " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1604             evdwij=evdwij*eps2rt*eps3rt
1605 #ifdef TSCSC
1606             if (bb(itypi,itypj).gt.0) then
1607                evdw_p=evdw_p+evdwij
1608             else
1609                evdw_m=evdw_m+evdwij
1610             endif
1611 #else
1612             evdw=evdw+evdwij
1613 #endif
1614             if (lprn) then
1615             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1616             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1617             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1618      &        restyp(itypi),i,restyp(itypj),j,
1619      &        epsi,sigm,chi1,chi2,chip1,chip2,
1620      &        eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1621      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1622      &        evdwij
1623             endif
1624
1625             if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1626      &                        'evdw',i,j,evdwij
1627
1628 C Calculate gradient components.
1629             e1=e1*eps1*eps2rt**2*eps3rt**2
1630             fac=-expon*(e1+evdwij)*rij_shift
1631             sigder=fac*sigder
1632             fac=rij*fac
1633 c            fac=0.0d0
1634 C Calculate the radial part of the gradient
1635             gg(1)=xj*fac
1636             gg(2)=yj*fac
1637             gg(3)=zj*fac
1638 C Calculate angular part of the gradient.
1639 #ifdef TSCSC
1640             if (bb(itypi,itypj).gt.0) then
1641                call sc_grad
1642             else
1643                call sc_grad_T
1644             endif
1645 #else
1646             call sc_grad
1647 #endif
1648           enddo      ! j
1649         enddo        ! iint
1650       enddo          ! i
1651 c      write (iout,*) "Number of loop steps in EGB:",ind
1652 cccc      energy_dec=.false.
1653       return
1654       end
1655 C-----------------------------------------------------------------------------
1656       subroutine egbv(evdw,evdw_p,evdw_m)
1657 C
1658 C This subroutine calculates the interaction energy of nonbonded side chains
1659 C assuming the Gay-Berne-Vorobjev potential of interaction.
1660 C
1661       implicit real*8 (a-h,o-z)
1662       include 'DIMENSIONS'
1663       include 'COMMON.GEO'
1664       include 'COMMON.VAR'
1665       include 'COMMON.LOCAL'
1666       include 'COMMON.CHAIN'
1667       include 'COMMON.DERIV'
1668       include 'COMMON.NAMES'
1669       include 'COMMON.INTERACT'
1670       include 'COMMON.IOUNITS'
1671       include 'COMMON.CALC'
1672       common /srutu/ icall
1673       logical lprn
1674       evdw=0.0D0
1675 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1676       evdw=0.0D0
1677       lprn=.false.
1678 c     if (icall.eq.0) lprn=.true.
1679       ind=0
1680       do i=iatsc_s,iatsc_e
1681         itypi=itype(i)
1682         itypi1=itype(i+1)
1683         xi=c(1,nres+i)
1684         yi=c(2,nres+i)
1685         zi=c(3,nres+i)
1686         dxi=dc_norm(1,nres+i)
1687         dyi=dc_norm(2,nres+i)
1688         dzi=dc_norm(3,nres+i)
1689 c        dsci_inv=dsc_inv(itypi)
1690         dsci_inv=vbld_inv(i+nres)
1691 C
1692 C Calculate SC interaction energy.
1693 C
1694         do iint=1,nint_gr(i)
1695           do j=istart(i,iint),iend(i,iint)
1696             ind=ind+1
1697             itypj=itype(j)
1698 c            dscj_inv=dsc_inv(itypj)
1699             dscj_inv=vbld_inv(j+nres)
1700             sig0ij=sigma(itypi,itypj)
1701             r0ij=r0(itypi,itypj)
1702             chi1=chi(itypi,itypj)
1703             chi2=chi(itypj,itypi)
1704             chi12=chi1*chi2
1705             chip1=chip(itypi)
1706             chip2=chip(itypj)
1707             chip12=chip1*chip2
1708             alf1=alp(itypi)
1709             alf2=alp(itypj)
1710             alf12=0.5D0*(alf1+alf2)
1711 C For diagnostics only!!!
1712 c           chi1=0.0D0
1713 c           chi2=0.0D0
1714 c           chi12=0.0D0
1715 c           chip1=0.0D0
1716 c           chip2=0.0D0
1717 c           chip12=0.0D0
1718 c           alf1=0.0D0
1719 c           alf2=0.0D0
1720 c           alf12=0.0D0
1721             xj=c(1,nres+j)-xi
1722             yj=c(2,nres+j)-yi
1723             zj=c(3,nres+j)-zi
1724             dxj=dc_norm(1,nres+j)
1725             dyj=dc_norm(2,nres+j)
1726             dzj=dc_norm(3,nres+j)
1727             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1728             rij=dsqrt(rrij)
1729 C Calculate angle-dependent terms of energy and contributions to their
1730 C derivatives.
1731             call sc_angular
1732             sigsq=1.0D0/sigsq
1733             sig=sig0ij*dsqrt(sigsq)
1734             rij_shift=1.0D0/rij-sig+r0ij
1735 C I hate to put IF's in the loops, but here don't have another choice!!!!
1736             if (rij_shift.le.0.0D0) then
1737               evdw=1.0D20
1738               return
1739             endif
1740             sigder=-sig*sigsq
1741 c---------------------------------------------------------------
1742             rij_shift=1.0D0/rij_shift
1743             fac=rij_shift**expon
1744             e1=fac*fac*aa(itypi,itypj)
1745             e2=fac*bb(itypi,itypj)
1746             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1747             eps2der=evdwij*eps3rt
1748             eps3der=evdwij*eps2rt
1749             fac_augm=rrij**expon
1750             e_augm=augm(itypi,itypj)*fac_augm
1751             evdwij=evdwij*eps2rt*eps3rt
1752 #ifdef TSCSC
1753             if (bb(itypi,itypj).gt.0) then
1754                evdw_p=evdw_p+evdwij+e_augm
1755             else
1756                evdw_m=evdw_m+evdwij+e_augm
1757             endif
1758 #else
1759             evdw=evdw+evdwij+e_augm
1760 #endif
1761             if (lprn) then
1762             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1763             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1764             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1765      &        restyp(itypi),i,restyp(itypj),j,
1766      &        epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1767      &        chi1,chi2,chip1,chip2,
1768      &        eps1,eps2rt**2,eps3rt**2,
1769      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1770      &        evdwij+e_augm
1771             endif
1772 C Calculate gradient components.
1773             e1=e1*eps1*eps2rt**2*eps3rt**2
1774             fac=-expon*(e1+evdwij)*rij_shift
1775             sigder=fac*sigder
1776             fac=rij*fac-2*expon*rrij*e_augm
1777 C Calculate the radial part of the gradient
1778             gg(1)=xj*fac
1779             gg(2)=yj*fac
1780             gg(3)=zj*fac
1781 C Calculate angular part of the gradient.
1782 #ifdef TSCSC
1783             if (bb(itypi,itypj).gt.0) then
1784                call sc_grad
1785             else
1786                call sc_grad_T
1787             endif
1788 #else
1789             call sc_grad
1790 #endif
1791           enddo      ! j
1792         enddo        ! iint
1793       enddo          ! i
1794       end
1795 C-----------------------------------------------------------------------------
1796       subroutine sc_angular
1797 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1798 C om12. Called by ebp, egb, and egbv.
1799       implicit none
1800       include 'COMMON.CALC'
1801       include 'COMMON.IOUNITS'
1802       erij(1)=xj*rij
1803       erij(2)=yj*rij
1804       erij(3)=zj*rij
1805       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1806       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1807       om12=dxi*dxj+dyi*dyj+dzi*dzj
1808       chiom12=chi12*om12
1809 C Calculate eps1(om12) and its derivative in om12
1810       faceps1=1.0D0-om12*chiom12
1811       faceps1_inv=1.0D0/faceps1
1812       eps1=dsqrt(faceps1_inv)
1813 C Following variable is eps1*deps1/dom12
1814       eps1_om12=faceps1_inv*chiom12
1815 c diagnostics only
1816 c      faceps1_inv=om12
1817 c      eps1=om12
1818 c      eps1_om12=1.0d0
1819 c      write (iout,*) "om12",om12," eps1",eps1
1820 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1821 C and om12.
1822       om1om2=om1*om2
1823       chiom1=chi1*om1
1824       chiom2=chi2*om2
1825       facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1826       sigsq=1.0D0-facsig*faceps1_inv
1827       sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1828       sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1829       sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1830 c diagnostics only
1831 c      sigsq=1.0d0
1832 c      sigsq_om1=0.0d0
1833 c      sigsq_om2=0.0d0
1834 c      sigsq_om12=0.0d0
1835 c      write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1836 c      write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1837 c     &    " eps1",eps1
1838 C Calculate eps2 and its derivatives in om1, om2, and om12.
1839       chipom1=chip1*om1
1840       chipom2=chip2*om2
1841       chipom12=chip12*om12
1842       facp=1.0D0-om12*chipom12
1843       facp_inv=1.0D0/facp
1844       facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1845 c      write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1846 c     &  " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1847 C Following variable is the square root of eps2
1848       eps2rt=1.0D0-facp1*facp_inv
1849 C Following three variables are the derivatives of the square root of eps
1850 C in om1, om2, and om12.
1851       eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1852       eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1853       eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1854 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1855       eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1856 c      write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1857 c      write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1858 c     &  " eps2rt_om12",eps2rt_om12
1859 C Calculate whole angle-dependent part of epsilon and contributions
1860 C to its derivatives
1861       return
1862       end
1863
1864 C----------------------------------------------------------------------------
1865       subroutine sc_grad_T
1866       implicit real*8 (a-h,o-z)
1867       include 'DIMENSIONS'
1868       include 'COMMON.CHAIN'
1869       include 'COMMON.DERIV'
1870       include 'COMMON.CALC'
1871       include 'COMMON.IOUNITS'
1872       double precision dcosom1(3),dcosom2(3)
1873       eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1874       eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1875       eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1876      &     -2.0D0*alf12*eps3der+sigder*sigsq_om12
1877 c diagnostics only
1878 c      eom1=0.0d0
1879 c      eom2=0.0d0
1880 c      eom12=evdwij*eps1_om12
1881 c end diagnostics
1882 c      write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1883 c     &  " sigder",sigder
1884 c      write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1885 c      write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1886       do k=1,3
1887         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1888         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1889       enddo
1890       do k=1,3
1891         gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1892       enddo
1893 c      write (iout,*) "gg",(gg(k),k=1,3)
1894       do k=1,3
1895         gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1896      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1897      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1898         gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1899      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1900      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1901 c        write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1902 c     &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1903 c        write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1904 c     &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1905       enddo
1906 C
1907 C Calculate the components of the gradient in DC and X
1908 C
1909 cgrad      do k=i,j-1
1910 cgrad        do l=1,3
1911 cgrad          gvdwc(l,k)=gvdwc(l,k)+gg(l)
1912 cgrad        enddo
1913 cgrad      enddo
1914       do l=1,3
1915         gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
1916         gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
1917       enddo
1918       return
1919       end
1920
1921 C----------------------------------------------------------------------------
1922       subroutine sc_grad
1923       implicit real*8 (a-h,o-z)
1924       include 'DIMENSIONS'
1925       include 'COMMON.CHAIN'
1926       include 'COMMON.DERIV'
1927       include 'COMMON.CALC'
1928       include 'COMMON.IOUNITS'
1929       double precision dcosom1(3),dcosom2(3)
1930       eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1931       eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1932       eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1933      &     -2.0D0*alf12*eps3der+sigder*sigsq_om12
1934 c diagnostics only
1935 c      eom1=0.0d0
1936 c      eom2=0.0d0
1937 c      eom12=evdwij*eps1_om12
1938 c end diagnostics
1939 c      write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1940 c     &  " sigder",sigder
1941 c      write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1942 c      write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1943       do k=1,3
1944         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1945         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1946       enddo
1947       do k=1,3
1948         gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1949       enddo
1950 c      write (iout,*) "gg",(gg(k),k=1,3)
1951       do k=1,3
1952         gvdwx(k,i)=gvdwx(k,i)-gg(k)
1953      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1954      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1955         gvdwx(k,j)=gvdwx(k,j)+gg(k)
1956      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1957      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1958 c        write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1959 c     &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1960 c        write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1961 c     &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1962       enddo
1963 C
1964 C Calculate the components of the gradient in DC and X
1965 C
1966 cgrad      do k=i,j-1
1967 cgrad        do l=1,3
1968 cgrad          gvdwc(l,k)=gvdwc(l,k)+gg(l)
1969 cgrad        enddo
1970 cgrad      enddo
1971       do l=1,3
1972         gvdwc(l,i)=gvdwc(l,i)-gg(l)
1973         gvdwc(l,j)=gvdwc(l,j)+gg(l)
1974       enddo
1975       return
1976       end
1977 C-----------------------------------------------------------------------
1978       subroutine e_softsphere(evdw)
1979 C
1980 C This subroutine calculates the interaction energy of nonbonded side chains
1981 C assuming the LJ potential of interaction.
1982 C
1983       implicit real*8 (a-h,o-z)
1984       include 'DIMENSIONS'
1985       parameter (accur=1.0d-10)
1986       include 'COMMON.GEO'
1987       include 'COMMON.VAR'
1988       include 'COMMON.LOCAL'
1989       include 'COMMON.CHAIN'
1990       include 'COMMON.DERIV'
1991       include 'COMMON.INTERACT'
1992       include 'COMMON.TORSION'
1993       include 'COMMON.SBRIDGE'
1994       include 'COMMON.NAMES'
1995       include 'COMMON.IOUNITS'
1996       include 'COMMON.CONTACTS'
1997 #ifdef MOMENT
1998       include 'COMMON.CONTACTS.MOMENT'
1999 #endif
2000       dimension gg(3)
2001 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2002       evdw=0.0D0
2003       do i=iatsc_s,iatsc_e
2004         itypi=itype(i)
2005         itypi1=itype(i+1)
2006         xi=c(1,nres+i)
2007         yi=c(2,nres+i)
2008         zi=c(3,nres+i)
2009 C
2010 C Calculate SC interaction energy.
2011 C
2012         do iint=1,nint_gr(i)
2013 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2014 cd   &                  'iend=',iend(i,iint)
2015           do j=istart(i,iint),iend(i,iint)
2016             itypj=itype(j)
2017             xj=c(1,nres+j)-xi
2018             yj=c(2,nres+j)-yi
2019             zj=c(3,nres+j)-zi
2020             rij=xj*xj+yj*yj+zj*zj
2021 c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2022             r0ij=r0(itypi,itypj)
2023             r0ijsq=r0ij*r0ij
2024 c            print *,i,j,r0ij,dsqrt(rij)
2025             if (rij.lt.r0ijsq) then
2026               evdwij=0.25d0*(rij-r0ijsq)**2
2027               fac=rij-r0ijsq
2028             else
2029               evdwij=0.0d0
2030               fac=0.0d0
2031             endif
2032             evdw=evdw+evdwij
2033 C
2034 C Calculate the components of the gradient in DC and X
2035 C
2036             gg(1)=xj*fac
2037             gg(2)=yj*fac
2038             gg(3)=zj*fac
2039             do k=1,3
2040               gvdwx(k,i)=gvdwx(k,i)-gg(k)
2041               gvdwx(k,j)=gvdwx(k,j)+gg(k)
2042               gvdwc(k,i)=gvdwc(k,i)-gg(k)
2043               gvdwc(k,j)=gvdwc(k,j)+gg(k)
2044             enddo
2045 cgrad            do k=i,j-1
2046 cgrad              do l=1,3
2047 cgrad                gvdwc(l,k)=gvdwc(l,k)+gg(l)
2048 cgrad              enddo
2049 cgrad            enddo
2050           enddo ! j
2051         enddo ! iint
2052       enddo ! i
2053       return
2054       end
2055 C--------------------------------------------------------------------------
2056       subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2057      &              eello_turn4)
2058 C
2059 C Soft-sphere potential of p-p interaction
2060 C
2061       implicit real*8 (a-h,o-z)
2062       include 'DIMENSIONS'
2063       include 'COMMON.CONTROL'
2064       include 'COMMON.IOUNITS'
2065       include 'COMMON.GEO'
2066       include 'COMMON.VAR'
2067       include 'COMMON.LOCAL'
2068       include 'COMMON.CHAIN'
2069       include 'COMMON.DERIV'
2070       include 'COMMON.INTERACT'
2071       include 'COMMON.CONTACTS'
2072 #ifdef MOMENT
2073       include 'COMMON.CONTACTS.MOMENT'
2074 #endif
2075       include 'COMMON.TORSION'
2076       include 'COMMON.VECTORS'
2077       include 'COMMON.FFIELD'
2078       dimension ggg(3)
2079 cd      write(iout,*) 'In EELEC_soft_sphere'
2080       ees=0.0D0
2081       evdw1=0.0D0
2082       eel_loc=0.0d0
2083       eello_turn3=0.0d0
2084       eello_turn4=0.0d0
2085       ind=0
2086       do i=iatel_s,iatel_e
2087         dxi=dc(1,i)
2088         dyi=dc(2,i)
2089         dzi=dc(3,i)
2090         xmedi=c(1,i)+0.5d0*dxi
2091         ymedi=c(2,i)+0.5d0*dyi
2092         zmedi=c(3,i)+0.5d0*dzi
2093         num_conti=0
2094 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2095         do j=ielstart(i),ielend(i)
2096           ind=ind+1
2097           iteli=itel(i)
2098           itelj=itel(j)
2099           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2100           r0ij=rpp(iteli,itelj)
2101           r0ijsq=r0ij*r0ij
2102           dxj=dc(1,j)
2103           dyj=dc(2,j)
2104           dzj=dc(3,j)
2105           xj=c(1,j)+0.5D0*dxj-xmedi
2106           yj=c(2,j)+0.5D0*dyj-ymedi
2107           zj=c(3,j)+0.5D0*dzj-zmedi
2108           rij=xj*xj+yj*yj+zj*zj
2109           if (rij.lt.r0ijsq) then
2110             evdw1ij=0.25d0*(rij-r0ijsq)**2
2111             fac=rij-r0ijsq
2112           else
2113             evdw1ij=0.0d0
2114             fac=0.0d0
2115           endif
2116           evdw1=evdw1+evdw1ij
2117 C
2118 C Calculate contributions to the Cartesian gradient.
2119 C
2120           ggg(1)=fac*xj
2121           ggg(2)=fac*yj
2122           ggg(3)=fac*zj
2123           do k=1,3
2124             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2125             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2126           enddo
2127 *
2128 * Loop over residues i+1 thru j-1.
2129 *
2130 cgrad          do k=i+1,j-1
2131 cgrad            do l=1,3
2132 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
2133 cgrad            enddo
2134 cgrad          enddo
2135         enddo ! j
2136       enddo   ! i
2137 cgrad      do i=nnt,nct-1
2138 cgrad        do k=1,3
2139 cgrad          gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2140 cgrad        enddo
2141 cgrad        do j=i+1,nct-1
2142 cgrad          do k=1,3
2143 cgrad            gelc(k,i)=gelc(k,i)+gelc(k,j)
2144 cgrad          enddo
2145 cgrad        enddo
2146 cgrad      enddo
2147       return
2148       end
2149 c------------------------------------------------------------------------------
2150       subroutine vec_and_deriv
2151       implicit real*8 (a-h,o-z)
2152       include 'DIMENSIONS'
2153 #ifdef MPI
2154       include 'mpif.h'
2155 #endif
2156       include 'COMMON.IOUNITS'
2157       include 'COMMON.GEO'
2158       include 'COMMON.VAR'
2159       include 'COMMON.LOCAL'
2160       include 'COMMON.CHAIN'
2161       include 'COMMON.VECTORS'
2162       include 'COMMON.SETUP'
2163       include 'COMMON.TIME1'
2164       dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2165 C Compute the local reference systems. For reference system (i), the
2166 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2167 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2168 #ifdef PARVEC
2169       do i=ivec_start,ivec_end
2170 #else
2171       do i=1,nres-1
2172 #endif
2173           if (i.eq.nres-1) then
2174 C Case of the last full residue
2175 C Compute the Z-axis
2176             call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2177             costh=dcos(pi-theta(nres))
2178             fac=1.0d0/dsqrt(1.0d0-costh*costh)
2179             do k=1,3
2180               uz(k,i)=fac*uz(k,i)
2181             enddo
2182 C Compute the derivatives of uz
2183             uzder(1,1,1)= 0.0d0
2184             uzder(2,1,1)=-dc_norm(3,i-1)
2185             uzder(3,1,1)= dc_norm(2,i-1)
2186             uzder(1,2,1)= dc_norm(3,i-1)
2187             uzder(2,2,1)= 0.0d0
2188             uzder(3,2,1)=-dc_norm(1,i-1)
2189             uzder(1,3,1)=-dc_norm(2,i-1)
2190             uzder(2,3,1)= dc_norm(1,i-1)
2191             uzder(3,3,1)= 0.0d0
2192             uzder(1,1,2)= 0.0d0
2193             uzder(2,1,2)= dc_norm(3,i)
2194             uzder(3,1,2)=-dc_norm(2,i)
2195             uzder(1,2,2)=-dc_norm(3,i)
2196             uzder(2,2,2)= 0.0d0
2197             uzder(3,2,2)= dc_norm(1,i)
2198             uzder(1,3,2)= dc_norm(2,i)
2199             uzder(2,3,2)=-dc_norm(1,i)
2200             uzder(3,3,2)= 0.0d0
2201 C Compute the Y-axis
2202             facy=fac
2203             do k=1,3
2204               uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2205             enddo
2206 C Compute the derivatives of uy
2207             do j=1,3
2208               do k=1,3
2209                 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2210      &                        -dc_norm(k,i)*dc_norm(j,i-1)
2211                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2212               enddo
2213               uyder(j,j,1)=uyder(j,j,1)-costh
2214               uyder(j,j,2)=1.0d0+uyder(j,j,2)
2215             enddo
2216             do j=1,2
2217               do k=1,3
2218                 do l=1,3
2219                   uygrad(l,k,j,i)=uyder(l,k,j)
2220                   uzgrad(l,k,j,i)=uzder(l,k,j)
2221                 enddo
2222               enddo
2223             enddo
2224             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2225             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2226             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2227             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2228           else
2229 C Other residues
2230 C Compute the Z-axis
2231             call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2232             costh=dcos(pi-theta(i+2))
2233             fac=1.0d0/dsqrt(1.0d0-costh*costh)
2234             do k=1,3
2235               uz(k,i)=fac*uz(k,i)
2236             enddo
2237 C Compute the derivatives of uz
2238             uzder(1,1,1)= 0.0d0
2239             uzder(2,1,1)=-dc_norm(3,i+1)
2240             uzder(3,1,1)= dc_norm(2,i+1)
2241             uzder(1,2,1)= dc_norm(3,i+1)
2242             uzder(2,2,1)= 0.0d0
2243             uzder(3,2,1)=-dc_norm(1,i+1)
2244             uzder(1,3,1)=-dc_norm(2,i+1)
2245             uzder(2,3,1)= dc_norm(1,i+1)
2246             uzder(3,3,1)= 0.0d0
2247             uzder(1,1,2)= 0.0d0
2248             uzder(2,1,2)= dc_norm(3,i)
2249             uzder(3,1,2)=-dc_norm(2,i)
2250             uzder(1,2,2)=-dc_norm(3,i)
2251             uzder(2,2,2)= 0.0d0
2252             uzder(3,2,2)= dc_norm(1,i)
2253             uzder(1,3,2)= dc_norm(2,i)
2254             uzder(2,3,2)=-dc_norm(1,i)
2255             uzder(3,3,2)= 0.0d0
2256 C Compute the Y-axis
2257             facy=fac
2258             do k=1,3
2259               uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2260             enddo
2261 C Compute the derivatives of uy
2262             do j=1,3
2263               do k=1,3
2264                 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2265      &                        -dc_norm(k,i)*dc_norm(j,i+1)
2266                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2267               enddo
2268               uyder(j,j,1)=uyder(j,j,1)-costh
2269               uyder(j,j,2)=1.0d0+uyder(j,j,2)
2270             enddo
2271             do j=1,2
2272               do k=1,3
2273                 do l=1,3
2274                   uygrad(l,k,j,i)=uyder(l,k,j)
2275                   uzgrad(l,k,j,i)=uzder(l,k,j)
2276                 enddo
2277               enddo
2278             enddo
2279             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2280             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2281             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2282             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2283           endif
2284       enddo
2285       do i=1,nres-1
2286         vbld_inv_temp(1)=vbld_inv(i+1)
2287         if (i.lt.nres-1) then
2288           vbld_inv_temp(2)=vbld_inv(i+2)
2289           else
2290           vbld_inv_temp(2)=vbld_inv(i)
2291           endif
2292         do j=1,2
2293           do k=1,3
2294             do l=1,3
2295               uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2296               uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2297             enddo
2298           enddo
2299         enddo
2300       enddo
2301 #if defined(PARVEC) && defined(MPI)
2302       if (nfgtasks1.gt.1) then
2303         time00=MPI_Wtime()
2304 c        print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2305 c     &   " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2306 c     &   " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2307         call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2308      &   MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2309      &   FG_COMM1,IERR)
2310         call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2311      &   MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2312      &   FG_COMM1,IERR)
2313         call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2314      &   ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2315      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2316         call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2317      &   ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2318      &   ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2319         time_gather=time_gather+MPI_Wtime()-time00
2320       endif
2321 c      if (fg_rank.eq.0) then
2322 c        write (iout,*) "Arrays UY and UZ"
2323 c        do i=1,nres-1
2324 c          write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2325 c     &     (uz(k,i),k=1,3)
2326 c        enddo
2327 c      endif
2328 #endif
2329       return
2330       end
2331 C-----------------------------------------------------------------------------
2332       subroutine check_vecgrad
2333       implicit real*8 (a-h,o-z)
2334       include 'DIMENSIONS'
2335       include 'COMMON.IOUNITS'
2336       include 'COMMON.GEO'
2337       include 'COMMON.VAR'
2338       include 'COMMON.LOCAL'
2339       include 'COMMON.CHAIN'
2340       include 'COMMON.VECTORS'
2341       dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2342       dimension uyt(3,maxres),uzt(3,maxres)
2343       dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2344       double precision delta /1.0d-7/
2345       call vec_and_deriv
2346 cd      do i=1,nres
2347 crc          write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2348 crc          write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2349 crc          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2350 cd          write(iout,'(2i5,2(3f10.5,5x))') i,1,
2351 cd     &     (dc_norm(if90,i),if90=1,3)
2352 cd          write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2353 cd          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2354 cd          write(iout,'(a)')
2355 cd      enddo
2356       do i=1,nres
2357         do j=1,2
2358           do k=1,3
2359             do l=1,3
2360               uygradt(l,k,j,i)=uygrad(l,k,j,i)
2361               uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2362             enddo
2363           enddo
2364         enddo
2365       enddo
2366       call vec_and_deriv
2367       do i=1,nres
2368         do j=1,3
2369           uyt(j,i)=uy(j,i)
2370           uzt(j,i)=uz(j,i)
2371         enddo
2372       enddo
2373       do i=1,nres
2374 cd        write (iout,*) 'i=',i
2375         do k=1,3
2376           erij(k)=dc_norm(k,i)
2377         enddo
2378         do j=1,3
2379           do k=1,3
2380             dc_norm(k,i)=erij(k)
2381           enddo
2382           dc_norm(j,i)=dc_norm(j,i)+delta
2383 c          fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2384 c          do k=1,3
2385 c            dc_norm(k,i)=dc_norm(k,i)/fac
2386 c          enddo
2387 c          write (iout,*) (dc_norm(k,i),k=1,3)
2388 c          write (iout,*) (erij(k),k=1,3)
2389           call vec_and_deriv
2390           do k=1,3
2391             uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2392             uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2393             uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2394             uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2395           enddo
2396 c          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2397 c     &      j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2398 c     &      (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2399         enddo
2400         do k=1,3
2401           dc_norm(k,i)=erij(k)
2402         enddo
2403 cd        do k=1,3
2404 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2405 cd     &      k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2406 cd     &      (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2407 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2408 cd     &      k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2409 cd     &      (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2410 cd          write (iout,'(a)')
2411 cd        enddo
2412       enddo
2413       return
2414       end
2415 C--------------------------------------------------------------------------
2416       subroutine set_matrices
2417       implicit real*8 (a-h,o-z)
2418       include 'DIMENSIONS'
2419 #ifdef MPI
2420       include "mpif.h"
2421       include "COMMON.SETUP"
2422       integer IERR
2423       integer status(MPI_STATUS_SIZE)
2424 #endif
2425       include 'COMMON.IOUNITS'
2426       include 'COMMON.GEO'
2427       include 'COMMON.VAR'
2428       include 'COMMON.LOCAL'
2429       include 'COMMON.CHAIN'
2430       include 'COMMON.DERIV'
2431       include 'COMMON.INTERACT'
2432       include 'COMMON.CONTACTS'
2433 #ifdef MOMENT
2434       include 'COMMON.CONTACTS.MOMENT'
2435 #endif
2436       include 'COMMON.TORSION'
2437       include 'COMMON.VECTORS'
2438       include 'COMMON.FFIELD'
2439       double precision auxvec(2),auxmat(2,2)
2440 C
2441 C Compute the virtual-bond-torsional-angle dependent quantities needed
2442 C to calculate the el-loc multibody terms of various order.
2443 C
2444 #ifdef PARMAT
2445       do i=ivec_start+2,ivec_end+2
2446 #else
2447       do i=3,nres+1
2448 #endif
2449         if (i .lt. nres+1) then
2450           sin1=dsin(phi(i))
2451           cos1=dcos(phi(i))
2452           sintab(i-2)=sin1
2453           costab(i-2)=cos1
2454           obrot(1,i-2)=cos1
2455           obrot(2,i-2)=sin1
2456           sin2=dsin(2*phi(i))
2457           cos2=dcos(2*phi(i))
2458           sintab2(i-2)=sin2
2459           costab2(i-2)=cos2
2460           obrot2(1,i-2)=cos2
2461           obrot2(2,i-2)=sin2
2462           Ug(1,1,i-2)=-cos1
2463           Ug(1,2,i-2)=-sin1
2464           Ug(2,1,i-2)=-sin1
2465           Ug(2,2,i-2)= cos1
2466           Ug2(1,1,i-2)=-cos2
2467           Ug2(1,2,i-2)=-sin2
2468           Ug2(2,1,i-2)=-sin2
2469           Ug2(2,2,i-2)= cos2
2470         else
2471           costab(i-2)=1.0d0
2472           sintab(i-2)=0.0d0
2473           obrot(1,i-2)=1.0d0
2474           obrot(2,i-2)=0.0d0
2475           obrot2(1,i-2)=0.0d0
2476           obrot2(2,i-2)=0.0d0
2477           Ug(1,1,i-2)=1.0d0
2478           Ug(1,2,i-2)=0.0d0
2479           Ug(2,1,i-2)=0.0d0
2480           Ug(2,2,i-2)=1.0d0
2481           Ug2(1,1,i-2)=0.0d0
2482           Ug2(1,2,i-2)=0.0d0
2483           Ug2(2,1,i-2)=0.0d0
2484           Ug2(2,2,i-2)=0.0d0
2485         endif
2486         if (i .gt. 3 .and. i .lt. nres+1) then
2487           obrot_der(1,i-2)=-sin1
2488           obrot_der(2,i-2)= cos1
2489           Ugder(1,1,i-2)= sin1
2490           Ugder(1,2,i-2)=-cos1
2491           Ugder(2,1,i-2)=-cos1
2492           Ugder(2,2,i-2)=-sin1
2493           dwacos2=cos2+cos2
2494           dwasin2=sin2+sin2
2495           obrot2_der(1,i-2)=-dwasin2
2496           obrot2_der(2,i-2)= dwacos2
2497           Ug2der(1,1,i-2)= dwasin2
2498           Ug2der(1,2,i-2)=-dwacos2
2499           Ug2der(2,1,i-2)=-dwacos2
2500           Ug2der(2,2,i-2)=-dwasin2
2501         else
2502           obrot_der(1,i-2)=0.0d0
2503           obrot_der(2,i-2)=0.0d0
2504           Ugder(1,1,i-2)=0.0d0
2505           Ugder(1,2,i-2)=0.0d0
2506           Ugder(2,1,i-2)=0.0d0
2507           Ugder(2,2,i-2)=0.0d0
2508           obrot2_der(1,i-2)=0.0d0
2509           obrot2_der(2,i-2)=0.0d0
2510           Ug2der(1,1,i-2)=0.0d0
2511           Ug2der(1,2,i-2)=0.0d0
2512           Ug2der(2,1,i-2)=0.0d0
2513           Ug2der(2,2,i-2)=0.0d0
2514         endif
2515 c        if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2516         if (i.gt. nnt+2 .and. i.lt.nct+2) then
2517           iti = itortyp(itype(i-2))
2518         else
2519           iti=ntortyp+1
2520         endif
2521 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2522         if (i.gt. nnt+1 .and. i.lt.nct+1) then
2523           iti1 = itortyp(itype(i-1))
2524         else
2525           iti1=ntortyp+1
2526         endif
2527 cd        write (iout,*) '*******i',i,' iti1',iti
2528 cd        write (iout,*) 'b1',b1(:,iti)
2529 cd        write (iout,*) 'b2',b2(:,iti)
2530 cd        write (iout,*) 'Ug',Ug(:,:,i-2)
2531 c        if (i .gt. iatel_s+2) then
2532         if (i .gt. nnt+2) then
2533           call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2534           call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2535           if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2536      &    then
2537           call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2538           call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2539           call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2540           call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2541           call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2542           endif
2543         else
2544           do k=1,2
2545             Ub2(k,i-2)=0.0d0
2546             Ctobr(k,i-2)=0.0d0
2547             Dtobr2(k,i-2)=0.0d0
2548             do l=1,2
2549               EUg(l,k,i-2)=0.0d0
2550               CUg(l,k,i-2)=0.0d0
2551               DUg(l,k,i-2)=0.0d0
2552               DtUg2(l,k,i-2)=0.0d0
2553             enddo
2554           enddo
2555         endif
2556         call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2557         call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2558         do k=1,2
2559           muder(k,i-2)=Ub2der(k,i-2)
2560         enddo
2561 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2562         if (i.gt. nnt+1 .and. i.lt.nct+1) then
2563           iti1 = itortyp(itype(i-1))
2564         else
2565           iti1=ntortyp+1
2566         endif
2567         do k=1,2
2568           mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2569         enddo
2570 cd        write (iout,*) 'mu ',mu(:,i-2)
2571 cd        write (iout,*) 'mu1',mu1(:,i-2)
2572 cd        write (iout,*) 'mu2',mu2(:,i-2)
2573         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2574      &  then
2575         call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2576         call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2577         call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2578         call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2579         call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2580 C Vectors and matrices dependent on a single virtual-bond dihedral.
2581         call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2582         call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2583         call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2584         call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2585         call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2586         call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2587         call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2588         call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2589         call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2590         endif
2591       enddo
2592 C Matrices dependent on two consecutive virtual-bond dihedrals.
2593 C The order of matrices is from left to right.
2594       if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2595      &then
2596 c      do i=max0(ivec_start,2),ivec_end
2597       do i=2,nres-1
2598         call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2599         call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2600         call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2601         call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2602         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2603         call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2604         call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2605         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2606       enddo
2607       endif
2608 #if defined(MPI) && defined(PARMAT)
2609 #ifdef DEBUG
2610 c      if (fg_rank.eq.0) then
2611         write (iout,*) "Arrays UG and UGDER before GATHER"
2612         do i=1,nres-1
2613           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2614      &     ((ug(l,k,i),l=1,2),k=1,2),
2615      &     ((ugder(l,k,i),l=1,2),k=1,2)
2616         enddo
2617         write (iout,*) "Arrays UG2 and UG2DER"
2618         do i=1,nres-1
2619           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2620      &     ((ug2(l,k,i),l=1,2),k=1,2),
2621      &     ((ug2der(l,k,i),l=1,2),k=1,2)
2622         enddo
2623         write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2624         do i=1,nres-1
2625           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2626      &     (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2627      &     (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2628         enddo
2629         write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2630         do i=1,nres-1
2631           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2632      &     costab(i),sintab(i),costab2(i),sintab2(i)
2633         enddo
2634         write (iout,*) "Array MUDER"
2635         do i=1,nres-1
2636           write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2637         enddo
2638 c      endif
2639 #endif
2640       if (nfgtasks.gt.1) then
2641         time00=MPI_Wtime()
2642 c        write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2643 c     &   " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2644 c     &   " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2645 #ifdef MATGATHER
2646         call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2647      &   MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2648      &   FG_COMM1,IERR)
2649         call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2650      &   MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2651      &   FG_COMM1,IERR)
2652         call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2653      &   MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2654      &   FG_COMM1,IERR)
2655         call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2656      &   MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2657      &   FG_COMM1,IERR)
2658         call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2659      &   MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2660      &   FG_COMM1,IERR)
2661         call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2662      &   MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2663      &   FG_COMM1,IERR)
2664         call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2665      &   MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2666      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2667         call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2668      &   MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2669      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2670         call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2671      &   MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2672      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2673         call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2674      &   MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2675      &   MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2676         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2677      &  then
2678         call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2679      &   MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2680      &   FG_COMM1,IERR)
2681         call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2682      &   MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2683      &   FG_COMM1,IERR)
2684         call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2685      &   MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2686      &   FG_COMM1,IERR)
2687        call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2688      &   MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2689      &   FG_COMM1,IERR)
2690         call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2691      &   MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2692      &   FG_COMM1,IERR)
2693         call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2694      &   ivec_count(fg_rank1),
2695      &   MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2696      &   FG_COMM1,IERR)
2697         call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2698      &   MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2699      &   FG_COMM1,IERR)
2700         call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2701      &   MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2702      &   FG_COMM1,IERR)
2703         call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2704      &   MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2705      &   FG_COMM1,IERR)
2706         call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2707      &   MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2708      &   FG_COMM1,IERR)
2709         call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2710      &   MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2711      &   FG_COMM1,IERR)
2712         call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2713      &   MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2714      &   FG_COMM1,IERR)
2715         call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2716      &   MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2717      &   FG_COMM1,IERR)
2718         call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2719      &   ivec_count(fg_rank1),
2720      &   MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2721      &   FG_COMM1,IERR)
2722         call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2723      &   MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2724      &   FG_COMM1,IERR)
2725        call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2726      &   MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2727      &   FG_COMM1,IERR)
2728         call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2729      &   MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2730      &   FG_COMM1,IERR)
2731        call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2732      &   MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2733      &   FG_COMM1,IERR)
2734         call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2735      &   ivec_count(fg_rank1),
2736      &   MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2737      &   FG_COMM1,IERR)
2738         call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2739      &   ivec_count(fg_rank1),
2740      &   MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2741      &   FG_COMM1,IERR)
2742         call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2743      &   ivec_count(fg_rank1),
2744      &   MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2745      &   MPI_MAT2,FG_COMM1,IERR)
2746         call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2747      &   ivec_count(fg_rank1),
2748      &   MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2749      &   MPI_MAT2,FG_COMM1,IERR)
2750         endif
2751 #else
2752 c Passes matrix info through the ring
2753       isend=fg_rank1
2754       irecv=fg_rank1-1
2755       if (irecv.lt.0) irecv=nfgtasks1-1
2756       iprev=irecv
2757       inext=fg_rank1+1
2758       if (inext.ge.nfgtasks1) inext=0
2759       do i=1,nfgtasks1-1
2760 c        write (iout,*) "isend",isend," irecv",irecv
2761 c        call flush(iout)
2762         lensend=lentyp(isend)
2763         lenrecv=lentyp(irecv)
2764 c        write (iout,*) "lensend",lensend," lenrecv",lenrecv
2765 c        call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2766 c     &   MPI_ROTAT1(lensend),inext,2200+isend,
2767 c     &   ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2768 c     &   iprev,2200+irecv,FG_COMM,status,IERR)
2769 c        write (iout,*) "Gather ROTAT1"
2770 c        call flush(iout)
2771 c        call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2772 c     &   MPI_ROTAT2(lensend),inext,3300+isend,
2773 c     &   obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2774 c     &   iprev,3300+irecv,FG_COMM,status,IERR)
2775 c        write (iout,*) "Gather ROTAT2"
2776 c        call flush(iout)
2777         call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2778      &   MPI_ROTAT_OLD(lensend),inext,4400+isend,
2779      &   costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2780      &   iprev,4400+irecv,FG_COMM,status,IERR)
2781 c        write (iout,*) "Gather ROTAT_OLD"
2782 c        call flush(iout)
2783         call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2784      &   MPI_PRECOMP11(lensend),inext,5500+isend,
2785      &   mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2786      &   iprev,5500+irecv,FG_COMM,status,IERR)
2787 c        write (iout,*) "Gather PRECOMP11"
2788 c        call flush(iout)
2789         call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2790      &   MPI_PRECOMP12(lensend),inext,6600+isend,
2791      &   Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2792      &   iprev,6600+irecv,FG_COMM,status,IERR)
2793 c        write (iout,*) "Gather PRECOMP12"
2794 c        call flush(iout)
2795         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2796      &  then
2797         call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2798      &   MPI_ROTAT2(lensend),inext,7700+isend,
2799      &   ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2800      &   iprev,7700+irecv,FG_COMM,status,IERR)
2801 c        write (iout,*) "Gather PRECOMP21"
2802 c        call flush(iout)
2803         call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2804      &   MPI_PRECOMP22(lensend),inext,8800+isend,
2805      &   EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2806      &   iprev,8800+irecv,FG_COMM,status,IERR)
2807 c        write (iout,*) "Gather PRECOMP22"
2808 c        call flush(iout)
2809         call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2810      &   MPI_PRECOMP23(lensend),inext,9900+isend,
2811      &   Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2812      &   MPI_PRECOMP23(lenrecv),
2813      &   iprev,9900+irecv,FG_COMM,status,IERR)
2814 c        write (iout,*) "Gather PRECOMP23"
2815 c        call flush(iout)
2816         endif
2817         isend=irecv
2818         irecv=irecv-1
2819         if (irecv.lt.0) irecv=nfgtasks1-1
2820       enddo
2821 #endif
2822         time_gather=time_gather+MPI_Wtime()-time00
2823       endif
2824 #ifdef DEBUG
2825 c      if (fg_rank.eq.0) then
2826         write (iout,*) "Arrays UG and UGDER"
2827         do i=1,nres-1
2828           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2829      &     ((ug(l,k,i),l=1,2),k=1,2),
2830      &     ((ugder(l,k,i),l=1,2),k=1,2)
2831         enddo
2832         write (iout,*) "Arrays UG2 and UG2DER"
2833         do i=1,nres-1
2834           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2835      &     ((ug2(l,k,i),l=1,2),k=1,2),
2836      &     ((ug2der(l,k,i),l=1,2),k=1,2)
2837         enddo
2838         write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2839         do i=1,nres-1
2840           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2841      &     (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2842      &     (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2843         enddo
2844         write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2845         do i=1,nres-1
2846           write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2847      &     costab(i),sintab(i),costab2(i),sintab2(i)
2848         enddo
2849         write (iout,*) "Array MUDER"
2850         do i=1,nres-1
2851           write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2852         enddo
2853 c      endif
2854 #endif
2855 #endif
2856 cd      do i=1,nres
2857 cd        iti = itortyp(itype(i))
2858 cd        write (iout,*) i
2859 cd        do j=1,2
2860 cd        write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
2861 cd     &  (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
2862 cd        enddo
2863 cd      enddo
2864       return
2865       end
2866 C--------------------------------------------------------------------------
2867       subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
2868 C
2869 C This subroutine calculates the average interaction energy and its gradient
2870 C in the virtual-bond vectors between non-adjacent peptide groups, based on
2871 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
2872 C The potential depends both on the distance of peptide-group centers and on
2873 C the orientation of the CA-CA virtual bonds.
2874 C
2875       implicit real*8 (a-h,o-z)
2876 #ifdef MPI
2877       include 'mpif.h'
2878 #endif
2879       include 'DIMENSIONS'
2880       include 'COMMON.CONTROL'
2881       include 'COMMON.SETUP'
2882       include 'COMMON.IOUNITS'
2883       include 'COMMON.GEO'
2884       include 'COMMON.VAR'
2885       include 'COMMON.LOCAL'
2886       include 'COMMON.CHAIN'
2887       include 'COMMON.DERIV'
2888       include 'COMMON.INTERACT'
2889       include 'COMMON.CONTACTS'
2890 #ifdef MOMENT
2891       include 'COMMON.CONTACTS.MOMENT'
2892 #endif
2893       include 'COMMON.TORSION'
2894       include 'COMMON.VECTORS'
2895       include 'COMMON.FFIELD'
2896       include 'COMMON.TIME1'
2897       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2898      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2899       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2900      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
2901       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2902      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2903      &    num_conti,j1,j2
2904 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2905 #ifdef MOMENT
2906       double precision scal_el /1.0d0/
2907 #else
2908       double precision scal_el /0.5d0/
2909 #endif
2910 C 12/13/98
2911 C 13-go grudnia roku pamietnego...
2912       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2913      &                   0.0d0,1.0d0,0.0d0,
2914      &                   0.0d0,0.0d0,1.0d0/
2915 cd      write(iout,*) 'In EELEC'
2916 cd      do i=1,nloctyp
2917 cd        write(iout,*) 'Type',i
2918 cd        write(iout,*) 'B1',B1(:,i)
2919 cd        write(iout,*) 'B2',B2(:,i)
2920 cd        write(iout,*) 'CC',CC(:,:,i)
2921 cd        write(iout,*) 'DD',DD(:,:,i)
2922 cd        write(iout,*) 'EE',EE(:,:,i)
2923 cd      enddo
2924 cd      call check_vecgrad
2925 cd      stop
2926       if (icheckgrad.eq.1) then
2927         do i=1,nres-1
2928           fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
2929           do k=1,3
2930             dc_norm(k,i)=dc(k,i)*fac
2931           enddo
2932 c          write (iout,*) 'i',i,' fac',fac
2933         enddo
2934       endif
2935       if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2936      &    .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
2937      &    wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
2938 c        call vec_and_deriv
2939 #ifdef TIMING
2940         time01=MPI_Wtime()
2941 #endif
2942         call set_matrices
2943 #ifdef TIMING
2944         time_mat=time_mat+MPI_Wtime()-time01
2945 #endif
2946       endif
2947 cd      do i=1,nres-1
2948 cd        write (iout,*) 'i=',i
2949 cd        do k=1,3
2950 cd        write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
2951 cd        enddo
2952 cd        do k=1,3
2953 cd          write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
2954 cd     &     uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
2955 cd        enddo
2956 cd      enddo
2957       t_eelecij=0.0d0
2958       ees=0.0D0
2959       evdw1=0.0D0
2960       eel_loc=0.0d0
2961       eello_turn3=0.0d0
2962       eello_turn4=0.0d0
2963       ind=0
2964       do i=1,nres
2965         num_cont_hb(i)=0
2966       enddo
2967 cd      print '(a)','Enter EELEC'
2968 cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
2969       do i=1,nres
2970         gel_loc_loc(i)=0.0d0
2971         gcorr_loc(i)=0.0d0
2972       enddo
2973 c
2974 c
2975 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
2976 C
2977 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
2978 C
2979       do i=iturn3_start,iturn3_end
2980         dxi=dc(1,i)
2981         dyi=dc(2,i)
2982         dzi=dc(3,i)
2983         dx_normi=dc_norm(1,i)
2984         dy_normi=dc_norm(2,i)
2985         dz_normi=dc_norm(3,i)
2986         xmedi=c(1,i)+0.5d0*dxi
2987         ymedi=c(2,i)+0.5d0*dyi
2988         zmedi=c(3,i)+0.5d0*dzi
2989         num_conti=0
2990         call eelecij(i,i+2,ees,evdw1,eel_loc)
2991         if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
2992         num_cont_hb(i)=num_conti
2993       enddo
2994       do i=iturn4_start,iturn4_end
2995         dxi=dc(1,i)
2996         dyi=dc(2,i)
2997         dzi=dc(3,i)
2998         dx_normi=dc_norm(1,i)
2999         dy_normi=dc_norm(2,i)
3000         dz_normi=dc_norm(3,i)
3001         xmedi=c(1,i)+0.5d0*dxi
3002         ymedi=c(2,i)+0.5d0*dyi
3003         zmedi=c(3,i)+0.5d0*dzi
3004         num_conti=num_cont_hb(i)
3005         call eelecij(i,i+3,ees,evdw1,eel_loc)
3006         if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3007         num_cont_hb(i)=num_conti
3008       enddo   ! i
3009 c
3010 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3011 c
3012       do i=iatel_s,iatel_e
3013         dxi=dc(1,i)
3014         dyi=dc(2,i)
3015         dzi=dc(3,i)
3016         dx_normi=dc_norm(1,i)
3017         dy_normi=dc_norm(2,i)
3018         dz_normi=dc_norm(3,i)
3019         xmedi=c(1,i)+0.5d0*dxi
3020         ymedi=c(2,i)+0.5d0*dyi
3021         zmedi=c(3,i)+0.5d0*dzi
3022 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3023         num_conti=num_cont_hb(i)
3024         do j=ielstart(i),ielend(i)
3025           call eelecij(i,j,ees,evdw1,eel_loc)
3026         enddo ! j
3027         num_cont_hb(i)=num_conti
3028       enddo   ! i
3029 c      write (iout,*) "Number of loop steps in EELEC:",ind
3030 cd      do i=1,nres
3031 cd        write (iout,'(i3,3f10.5,5x,3f10.5)')
3032 cd     &     i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3033 cd      enddo
3034 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3035 ccc      eel_loc=eel_loc+eello_turn3
3036 cd      print *,"Processor",fg_rank," t_eelecij",t_eelecij
3037       return
3038       end
3039 C-------------------------------------------------------------------------------
3040       subroutine eelecij(i,j,ees,evdw1,eel_loc)
3041       implicit real*8 (a-h,o-z)
3042       include 'DIMENSIONS'
3043 #ifdef MPI
3044       include "mpif.h"
3045 #endif
3046       include 'COMMON.CONTROL'
3047       include 'COMMON.IOUNITS'
3048       include 'COMMON.GEO'
3049       include 'COMMON.VAR'
3050       include 'COMMON.LOCAL'
3051       include 'COMMON.CHAIN'
3052       include 'COMMON.DERIV'
3053       include 'COMMON.INTERACT'
3054       include 'COMMON.CONTACTS'
3055 #ifdef MOMENT
3056       include 'COMMON.CONTACTS.MOMENT'
3057 #endif
3058       include 'COMMON.TORSION'
3059       include 'COMMON.VECTORS'
3060       include 'COMMON.FFIELD'
3061       include 'COMMON.TIME1'
3062       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3063      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3064       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3065      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3066       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3067      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3068      &    num_conti,j1,j2
3069 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3070 #ifdef MOMENT
3071       double precision scal_el /1.0d0/
3072 #else
3073       double precision scal_el /0.5d0/
3074 #endif
3075 C 12/13/98
3076 C 13-go grudnia roku pamietnego...
3077       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3078      &                   0.0d0,1.0d0,0.0d0,
3079      &                   0.0d0,0.0d0,1.0d0/
3080 c          time00=MPI_Wtime()
3081 cd      write (iout,*) "eelecij",i,j
3082 c          ind=ind+1
3083           iteli=itel(i)
3084           itelj=itel(j)
3085           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3086           aaa=app(iteli,itelj)
3087           bbb=bpp(iteli,itelj)
3088           ael6i=ael6(iteli,itelj)
3089           ael3i=ael3(iteli,itelj)
3090           dxj=dc(1,j)
3091           dyj=dc(2,j)
3092           dzj=dc(3,j)
3093           dx_normj=dc_norm(1,j)
3094           dy_normj=dc_norm(2,j)
3095           dz_normj=dc_norm(3,j)
3096           xj=c(1,j)+0.5D0*dxj-xmedi
3097           yj=c(2,j)+0.5D0*dyj-ymedi
3098           zj=c(3,j)+0.5D0*dzj-zmedi
3099           rij=xj*xj+yj*yj+zj*zj
3100           rrmij=1.0D0/rij
3101           rij=dsqrt(rij)
3102           rmij=1.0D0/rij
3103           r3ij=rrmij*rmij
3104           r6ij=r3ij*r3ij
3105           cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3106           cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3107           cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3108           fac=cosa-3.0D0*cosb*cosg
3109           ev1=aaa*r6ij*r6ij
3110 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3111           if (j.eq.i+2) ev1=scal_el*ev1
3112           ev2=bbb*r6ij
3113           fac3=ael6i*r6ij
3114           fac4=ael3i*r3ij
3115           evdwij=ev1+ev2
3116           el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3117           el2=fac4*fac
3118           eesij=el1+el2
3119 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3120           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3121           ees=ees+eesij
3122           evdw1=evdw1+evdwij
3123 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3124 cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3125 cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
3126 cd     &      xmedi,ymedi,zmedi,xj,yj,zj
3127
3128           if (energy_dec) then
3129               write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3130               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3131           endif
3132
3133 C
3134 C Calculate contributions to the Cartesian gradient.
3135 C
3136 #ifdef SPLITELE
3137           facvdw=-6*rrmij*(ev1+evdwij)
3138           facel=-3*rrmij*(el1+eesij)
3139           fac1=fac
3140           erij(1)=xj*rmij
3141           erij(2)=yj*rmij
3142           erij(3)=zj*rmij
3143 *
3144 * Radial derivatives. First process both termini of the fragment (i,j)
3145 *
3146           ggg(1)=facel*xj
3147           ggg(2)=facel*yj
3148           ggg(3)=facel*zj
3149 c          do k=1,3
3150 c            ghalf=0.5D0*ggg(k)
3151 c            gelc(k,i)=gelc(k,i)+ghalf
3152 c            gelc(k,j)=gelc(k,j)+ghalf
3153 c          enddo
3154 c 9/28/08 AL Gradient compotents will be summed only at the end
3155           do k=1,3
3156             gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3157             gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3158           enddo
3159 *
3160 * Loop over residues i+1 thru j-1.
3161 *
3162 cgrad          do k=i+1,j-1
3163 cgrad            do l=1,3
3164 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3165 cgrad            enddo
3166 cgrad          enddo
3167           ggg(1)=facvdw*xj
3168           ggg(2)=facvdw*yj
3169           ggg(3)=facvdw*zj
3170 c          do k=1,3
3171 c            ghalf=0.5D0*ggg(k)
3172 c            gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3173 c            gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3174 c          enddo
3175 c 9/28/08 AL Gradient compotents will be summed only at the end
3176           do k=1,3
3177             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3178             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3179           enddo
3180 *
3181 * Loop over residues i+1 thru j-1.
3182 *
3183 cgrad          do k=i+1,j-1
3184 cgrad            do l=1,3
3185 cgrad              gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3186 cgrad            enddo
3187 cgrad          enddo
3188 #else
3189           facvdw=ev1+evdwij
3190           facel=el1+eesij
3191           fac1=fac
3192           fac=-3*rrmij*(facvdw+facvdw+facel)
3193           erij(1)=xj*rmij
3194           erij(2)=yj*rmij
3195           erij(3)=zj*rmij
3196 *
3197 * Radial derivatives. First process both termini of the fragment (i,j)
3198 *
3199           ggg(1)=fac*xj
3200           ggg(2)=fac*yj
3201           ggg(3)=fac*zj
3202 c          do k=1,3
3203 c            ghalf=0.5D0*ggg(k)
3204 c            gelc(k,i)=gelc(k,i)+ghalf
3205 c            gelc(k,j)=gelc(k,j)+ghalf
3206 c          enddo
3207 c 9/28/08 AL Gradient compotents will be summed only at the end
3208           do k=1,3
3209             gelc_long(k,j)=gelc(k,j)+ggg(k)
3210             gelc_long(k,i)=gelc(k,i)-ggg(k)
3211           enddo
3212 *
3213 * Loop over residues i+1 thru j-1.
3214 *
3215 cgrad          do k=i+1,j-1
3216 cgrad            do l=1,3
3217 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3218 cgrad            enddo
3219 cgrad          enddo
3220 c 9/28/08 AL Gradient compotents will be summed only at the end
3221           ggg(1)=facvdw*xj
3222           ggg(2)=facvdw*yj
3223           ggg(3)=facvdw*zj
3224           do k=1,3
3225             gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3226             gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3227           enddo
3228 #endif
3229 *
3230 * Angular part
3231 *
3232           ecosa=2.0D0*fac3*fac1+fac4
3233           fac4=-3.0D0*fac4
3234           fac3=-6.0D0*fac3
3235           ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3236           ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3237           do k=1,3
3238             dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3239             dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3240           enddo
3241 cd        print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3242 cd   &          (dcosg(k),k=1,3)
3243           do k=1,3
3244             ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3245           enddo
3246 c          do k=1,3
3247 c            ghalf=0.5D0*ggg(k)
3248 c            gelc(k,i)=gelc(k,i)+ghalf
3249 c     &               +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3250 c     &               + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3251 c            gelc(k,j)=gelc(k,j)+ghalf
3252 c     &               +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3253 c     &               + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3254 c          enddo
3255 cgrad          do k=i+1,j-1
3256 cgrad            do l=1,3
3257 cgrad              gelc(l,k)=gelc(l,k)+ggg(l)
3258 cgrad            enddo
3259 cgrad          enddo
3260           do k=1,3
3261             gelc(k,i)=gelc(k,i)
3262      &               +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3263      &               + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3264             gelc(k,j)=gelc(k,j)
3265      &               +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3266      &               + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3267             gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3268             gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3269           enddo
3270           IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3271      &        .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3272      &        .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3273 C
3274 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3275 C   energy of a peptide unit is assumed in the form of a second-order
3276 C   Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3277 C   Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3278 C   are computed for EVERY pair of non-contiguous peptide groups.
3279 C
3280           if (j.lt.nres-1) then
3281             j1=j+1
3282             j2=j-1
3283           else
3284             j1=j-1
3285             j2=j-2
3286           endif
3287           kkk=0
3288           do k=1,2
3289             do l=1,2
3290               kkk=kkk+1
3291               muij(kkk)=mu(k,i)*mu(l,j)
3292             enddo
3293           enddo
3294 cd         write (iout,*) 'EELEC: i',i,' j',j
3295 cd          write (iout,*) 'j',j,' j1',j1,' j2',j2
3296 cd          write(iout,*) 'muij',muij
3297           ury=scalar(uy(1,i),erij)
3298           urz=scalar(uz(1,i),erij)
3299           vry=scalar(uy(1,j),erij)
3300           vrz=scalar(uz(1,j),erij)
3301           a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3302           a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3303           a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3304           a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3305           fac=dsqrt(-ael6i)*r3ij
3306           a22=a22*fac
3307           a23=a23*fac
3308           a32=a32*fac
3309           a33=a33*fac
3310 cd          write (iout,'(4i5,4f10.5)')
3311 cd     &     i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3312 cd          write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3313 cd          write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3314 cd     &      uy(:,j),uz(:,j)
3315 cd          write (iout,'(4f10.5)')
3316 cd     &      scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3317 cd     &      scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3318 cd          write (iout,'(4f10.5)') ury,urz,vry,vrz
3319 cd           write (iout,'(9f10.5/)')
3320 cd     &      fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3321 C Derivatives of the elements of A in virtual-bond vectors
3322           call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3323           do k=1,3
3324             uryg(k,1)=scalar(erder(1,k),uy(1,i))
3325             uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3326             uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3327             urzg(k,1)=scalar(erder(1,k),uz(1,i))
3328             urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3329             urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3330             vryg(k,1)=scalar(erder(1,k),uy(1,j))
3331             vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3332             vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3333             vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3334             vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3335             vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3336           enddo
3337 C Compute radial contributions to the gradient
3338           facr=-3.0d0*rrmij
3339           a22der=a22*facr
3340           a23der=a23*facr
3341           a32der=a32*facr
3342           a33der=a33*facr
3343           agg(1,1)=a22der*xj
3344           agg(2,1)=a22der*yj
3345           agg(3,1)=a22der*zj
3346           agg(1,2)=a23der*xj
3347           agg(2,2)=a23der*yj
3348           agg(3,2)=a23der*zj
3349           agg(1,3)=a32der*xj
3350           agg(2,3)=a32der*yj
3351           agg(3,3)=a32der*zj
3352           agg(1,4)=a33der*xj
3353           agg(2,4)=a33der*yj
3354           agg(3,4)=a33der*zj
3355 C Add the contributions coming from er
3356           fac3=-3.0d0*fac
3357           do k=1,3
3358             agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3359             agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3360             agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3361             agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3362           enddo
3363           do k=1,3
3364 C Derivatives in DC(i)
3365 cgrad            ghalf1=0.5d0*agg(k,1)
3366 cgrad            ghalf2=0.5d0*agg(k,2)
3367 cgrad            ghalf3=0.5d0*agg(k,3)
3368 cgrad            ghalf4=0.5d0*agg(k,4)
3369             aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3370      &      -3.0d0*uryg(k,2)*vry)!+ghalf1
3371             aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3372      &      -3.0d0*uryg(k,2)*vrz)!+ghalf2
3373             aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3374      &      -3.0d0*urzg(k,2)*vry)!+ghalf3
3375             aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3376      &      -3.0d0*urzg(k,2)*vrz)!+ghalf4
3377 C Derivatives in DC(i+1)
3378             aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3379      &      -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3380             aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3381      &      -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3382             aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3383      &      -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3384             aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3385      &      -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3386 C Derivatives in DC(j)
3387             aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3388      &      -3.0d0*vryg(k,2)*ury)!+ghalf1
3389             aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3390      &      -3.0d0*vrzg(k,2)*ury)!+ghalf2
3391             aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3392      &      -3.0d0*vryg(k,2)*urz)!+ghalf3
3393             aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3394      &      -3.0d0*vrzg(k,2)*urz)!+ghalf4
3395 C Derivatives in DC(j+1) or DC(nres-1)
3396             aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3397      &      -3.0d0*vryg(k,3)*ury)
3398             aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3399      &      -3.0d0*vrzg(k,3)*ury)
3400             aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3401      &      -3.0d0*vryg(k,3)*urz)
3402             aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3403      &      -3.0d0*vrzg(k,3)*urz)
3404 cgrad            if (j.eq.nres-1 .and. i.lt.j-2) then
3405 cgrad              do l=1,4
3406 cgrad                aggj1(k,l)=aggj1(k,l)+agg(k,l)
3407 cgrad              enddo
3408 cgrad            endif
3409           enddo
3410           acipa(1,1)=a22
3411           acipa(1,2)=a23
3412           acipa(2,1)=a32
3413           acipa(2,2)=a33
3414           a22=-a22
3415           a23=-a23
3416           do l=1,2
3417             do k=1,3
3418               agg(k,l)=-agg(k,l)
3419               aggi(k,l)=-aggi(k,l)
3420               aggi1(k,l)=-aggi1(k,l)
3421               aggj(k,l)=-aggj(k,l)
3422               aggj1(k,l)=-aggj1(k,l)
3423             enddo
3424           enddo
3425           if (j.lt.nres-1) then
3426             a22=-a22
3427             a32=-a32
3428             do l=1,3,2
3429               do k=1,3
3430                 agg(k,l)=-agg(k,l)
3431                 aggi(k,l)=-aggi(k,l)
3432                 aggi1(k,l)=-aggi1(k,l)
3433                 aggj(k,l)=-aggj(k,l)
3434                 aggj1(k,l)=-aggj1(k,l)
3435               enddo
3436             enddo
3437           else
3438             a22=-a22
3439             a23=-a23
3440             a32=-a32
3441             a33=-a33
3442             do l=1,4
3443               do k=1,3
3444                 agg(k,l)=-agg(k,l)
3445                 aggi(k,l)=-aggi(k,l)
3446                 aggi1(k,l)=-aggi1(k,l)
3447                 aggj(k,l)=-aggj(k,l)
3448                 aggj1(k,l)=-aggj1(k,l)
3449               enddo
3450             enddo
3451           endif
3452           ENDIF ! WCORR
3453           IF (wel_loc.gt.0.0d0) THEN
3454 C Contribution to the local-electrostatic energy coming from the i-j pair
3455           eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3456      &     +a33*muij(4)
3457 cd          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3458
3459           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3460      &            'eelloc',i,j,eel_loc_ij
3461
3462           eel_loc=eel_loc+eel_loc_ij
3463 C Partial derivatives in virtual-bond dihedral angles gamma
3464           if (i.gt.1)
3465      &    gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3466      &            a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3467      &           +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3468           gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3469      &            a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3470      &           +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3471 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3472           do l=1,3
3473             ggg(l)=agg(l,1)*muij(1)+
3474      &          agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3475             gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3476             gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3477 cgrad            ghalf=0.5d0*ggg(l)
3478 cgrad            gel_loc(l,i)=gel_loc(l,i)+ghalf
3479 cgrad            gel_loc(l,j)=gel_loc(l,j)+ghalf
3480           enddo
3481 cgrad          do k=i+1,j2
3482 cgrad            do l=1,3
3483 cgrad              gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3484 cgrad            enddo
3485 cgrad          enddo
3486 C Remaining derivatives of eello
3487           do l=1,3
3488             gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3489      &          aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3490             gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3491      &          aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3492             gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3493      &          aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3494             gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3495      &          aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3496           enddo
3497           ENDIF
3498 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3499 c          if (j.gt.i+1 .and. num_conti.le.maxconts) then
3500           if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3501      &       .and. num_conti.le.maxconts) then
3502 c            write (iout,*) i,j," entered corr"
3503 C
3504 C Calculate the contact function. The ith column of the array JCONT will
3505 C contain the numbers of atoms that make contacts with the atom I (of numbers
3506 C greater than I). The arrays FACONT and GACONT will contain the values of
3507 C the contact function and its derivative.
3508 c           r0ij=1.02D0*rpp(iteli,itelj)
3509 c           r0ij=1.11D0*rpp(iteli,itelj)
3510             r0ij=2.20D0*rpp(iteli,itelj)
3511 c           r0ij=1.55D0*rpp(iteli,itelj)
3512             call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3513             if (fcont.gt.0.0D0) then
3514               num_conti=num_conti+1
3515               if (num_conti.gt.maxconts) then
3516                 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3517      &                         ' will skip next contacts for this conf.'
3518               else
3519                 jcont_hb(num_conti,i)=j
3520 cd                write (iout,*) "i",i," j",j," num_conti",num_conti,
3521 cd     &           " jcont_hb",jcont_hb(num_conti,i)
3522                 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3523      &          wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3524 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3525 C  terms.
3526                 d_cont(num_conti,i)=rij
3527 cd                write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3528 C     --- Electrostatic-interaction matrix ---
3529                 a_chuj(1,1,num_conti,i)=a22
3530                 a_chuj(1,2,num_conti,i)=a23
3531                 a_chuj(2,1,num_conti,i)=a32
3532                 a_chuj(2,2,num_conti,i)=a33
3533 C     --- Gradient of rij
3534                 do kkk=1,3
3535                   grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3536                 enddo
3537                 kkll=0
3538                 do k=1,2
3539                   do l=1,2
3540                     kkll=kkll+1
3541                     do m=1,3
3542                       a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3543                       a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3544                       a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3545                       a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3546                       a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3547                     enddo
3548                   enddo
3549                 enddo
3550                 ENDIF
3551                 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3552 C Calculate contact energies
3553                 cosa4=4.0D0*cosa
3554                 wij=cosa-3.0D0*cosb*cosg
3555                 cosbg1=cosb+cosg
3556                 cosbg2=cosb-cosg
3557 c               fac3=dsqrt(-ael6i)/r0ij**3
3558                 fac3=dsqrt(-ael6i)*r3ij
3559 c                 ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3560                 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3561                 if (ees0tmp.gt.0) then
3562                   ees0pij=dsqrt(ees0tmp)
3563                 else
3564                   ees0pij=0
3565                 endif
3566 c                ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3567                 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3568                 if (ees0tmp.gt.0) then
3569                   ees0mij=dsqrt(ees0tmp)
3570                 else
3571                   ees0mij=0
3572                 endif
3573 c               ees0mij=0.0D0
3574                 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3575                 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3576 C Diagnostics. Comment out or remove after debugging!
3577 c               ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3578 c               ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3579 c               ees0m(num_conti,i)=0.0D0
3580 C End diagnostics.
3581 c               write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3582 c    & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3583 C Angular derivatives of the contact function
3584                 ees0pij1=fac3/ees0pij
3585                 ees0mij1=fac3/ees0mij
3586                 fac3p=-3.0D0*fac3*rrmij
3587                 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3588                 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3589 c               ees0mij1=0.0D0
3590                 ecosa1=       ees0pij1*( 1.0D0+0.5D0*wij)
3591                 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3592                 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3593                 ecosa2=       ees0mij1*(-1.0D0+0.5D0*wij)
3594                 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3595                 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3596                 ecosap=ecosa1+ecosa2
3597                 ecosbp=ecosb1+ecosb2
3598                 ecosgp=ecosg1+ecosg2
3599                 ecosam=ecosa1-ecosa2
3600                 ecosbm=ecosb1-ecosb2
3601                 ecosgm=ecosg1-ecosg2
3602 C Diagnostics
3603 c               ecosap=ecosa1
3604 c               ecosbp=ecosb1
3605 c               ecosgp=ecosg1
3606 c               ecosam=0.0D0
3607 c               ecosbm=0.0D0
3608 c               ecosgm=0.0D0
3609 C End diagnostics
3610                 facont_hb(num_conti,i)=fcont
3611                 fprimcont=fprimcont/rij
3612 cd              facont_hb(num_conti,i)=1.0D0
3613 C Following line is for diagnostics.
3614 cd              fprimcont=0.0D0
3615                 do k=1,3
3616                   dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3617                   dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3618                 enddo
3619                 do k=1,3
3620                   gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3621                   gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3622                 enddo
3623                 gggp(1)=gggp(1)+ees0pijp*xj
3624                 gggp(2)=gggp(2)+ees0pijp*yj
3625                 gggp(3)=gggp(3)+ees0pijp*zj
3626                 gggm(1)=gggm(1)+ees0mijp*xj
3627                 gggm(2)=gggm(2)+ees0mijp*yj
3628                 gggm(3)=gggm(3)+ees0mijp*zj
3629 C Derivatives due to the contact function
3630                 gacont_hbr(1,num_conti,i)=fprimcont*xj
3631                 gacont_hbr(2,num_conti,i)=fprimcont*yj
3632                 gacont_hbr(3,num_conti,i)=fprimcont*zj
3633                 do k=1,3
3634 c
3635 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3636 c          following the change of gradient-summation algorithm.
3637 c
3638 cgrad                  ghalfp=0.5D0*gggp(k)
3639 cgrad                  ghalfm=0.5D0*gggm(k)
3640                   gacontp_hb1(k,num_conti,i)=!ghalfp
3641      &              +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3642      &              + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3643                   gacontp_hb2(k,num_conti,i)=!ghalfp
3644      &              +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3645      &              + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3646                   gacontp_hb3(k,num_conti,i)=gggp(k)
3647                   gacontm_hb1(k,num_conti,i)=!ghalfm
3648      &              +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3649      &              + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3650                   gacontm_hb2(k,num_conti,i)=!ghalfm
3651      &              +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3652      &              + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3653                   gacontm_hb3(k,num_conti,i)=gggm(k)
3654                 enddo
3655 C Diagnostics. Comment out or remove after debugging!
3656 cdiag           do k=1,3
3657 cdiag             gacontp_hb1(k,num_conti,i)=0.0D0
3658 cdiag             gacontp_hb2(k,num_conti,i)=0.0D0
3659 cdiag             gacontp_hb3(k,num_conti,i)=0.0D0
3660 cdiag             gacontm_hb1(k,num_conti,i)=0.0D0
3661 cdiag             gacontm_hb2(k,num_conti,i)=0.0D0
3662 cdiag             gacontm_hb3(k,num_conti,i)=0.0D0
3663 cdiag           enddo
3664               ENDIF ! wcorr
3665               endif  ! num_conti.le.maxconts
3666             endif  ! fcont.gt.0
3667           endif    ! j.gt.i+1
3668           if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3669             do k=1,4
3670               do l=1,3
3671                 ghalf=0.5d0*agg(l,k)
3672                 aggi(l,k)=aggi(l,k)+ghalf
3673                 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3674                 aggj(l,k)=aggj(l,k)+ghalf
3675               enddo
3676             enddo
3677             if (j.eq.nres-1 .and. i.lt.j-2) then
3678               do k=1,4
3679                 do l=1,3
3680                   aggj1(l,k)=aggj1(l,k)+agg(l,k)
3681                 enddo
3682               enddo
3683             endif
3684           endif
3685 c          t_eelecij=t_eelecij+MPI_Wtime()-time00
3686       return
3687       end
3688 C-----------------------------------------------------------------------------
3689       subroutine eturn3(i,eello_turn3)
3690 C Third- and fourth-order contributions from turns
3691       implicit real*8 (a-h,o-z)
3692       include 'DIMENSIONS'
3693       include 'COMMON.IOUNITS'
3694       include 'COMMON.GEO'
3695       include 'COMMON.VAR'
3696       include 'COMMON.LOCAL'
3697       include 'COMMON.CHAIN'
3698       include 'COMMON.DERIV'
3699       include 'COMMON.INTERACT'
3700       include 'COMMON.CONTACTS'
3701 #ifdef MOMENT
3702       include 'COMMON.CONTACTS.MOMENT'
3703 #endif
3704       include 'COMMON.TORSION'
3705       include 'COMMON.VECTORS'
3706       include 'COMMON.FFIELD'
3707       include 'COMMON.CONTROL'
3708       dimension ggg(3)
3709       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3710      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3711      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3712       double precision agg(3,4),aggi(3,4),aggi1(3,4),
3713      &    aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3714       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3715      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3716      &    num_conti,j1,j2
3717       j=i+2
3718 c      write (iout,*) "eturn3",i,j,j1,j2
3719       a_temp(1,1)=a22
3720       a_temp(1,2)=a23
3721       a_temp(2,1)=a32
3722       a_temp(2,2)=a33
3723 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3724 C
3725 C               Third-order contributions
3726 C
3727 C                 (i+2)o----(i+3)
3728 C                      | |
3729 C                      | |
3730 C                 (i+1)o----i
3731 C
3732 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3733 cd        call checkint_turn3(i,a_temp,eello_turn3_num)
3734         call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3735         call transpose2(auxmat(1,1),auxmat1(1,1))
3736         call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3737         eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3738         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3739      &          'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3740 cd        write (2,*) 'i,',i,' j',j,'eello_turn3',
3741 cd     &    0.5d0*(pizda(1,1)+pizda(2,2)),
3742 cd     &    ' eello_turn3_num',4*eello_turn3_num
3743 C Derivatives in gamma(i)
3744         call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3745         call transpose2(auxmat2(1,1),auxmat3(1,1))
3746         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3747         gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3748 C Derivatives in gamma(i+1)
3749         call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3750         call transpose2(auxmat2(1,1),auxmat3(1,1))
3751         call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3752         gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3753      &    +0.5d0*(pizda(1,1)+pizda(2,2))
3754 C Cartesian derivatives
3755         do l=1,3
3756 c            ghalf1=0.5d0*agg(l,1)
3757 c            ghalf2=0.5d0*agg(l,2)
3758 c            ghalf3=0.5d0*agg(l,3)
3759 c            ghalf4=0.5d0*agg(l,4)
3760           a_temp(1,1)=aggi(l,1)!+ghalf1
3761           a_temp(1,2)=aggi(l,2)!+ghalf2
3762           a_temp(2,1)=aggi(l,3)!+ghalf3
3763           a_temp(2,2)=aggi(l,4)!+ghalf4
3764           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3765           gcorr3_turn(l,i)=gcorr3_turn(l,i)
3766      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3767           a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3768           a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3769           a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3770           a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3771           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3772           gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3773      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3774           a_temp(1,1)=aggj(l,1)!+ghalf1
3775           a_temp(1,2)=aggj(l,2)!+ghalf2
3776           a_temp(2,1)=aggj(l,3)!+ghalf3
3777           a_temp(2,2)=aggj(l,4)!+ghalf4
3778           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3779           gcorr3_turn(l,j)=gcorr3_turn(l,j)
3780      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3781           a_temp(1,1)=aggj1(l,1)
3782           a_temp(1,2)=aggj1(l,2)
3783           a_temp(2,1)=aggj1(l,3)
3784           a_temp(2,2)=aggj1(l,4)
3785           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3786           gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3787      &      +0.5d0*(pizda(1,1)+pizda(2,2))
3788         enddo
3789       return
3790       end
3791 C-------------------------------------------------------------------------------
3792       subroutine eturn4(i,eello_turn4)
3793 C Third- and fourth-order contributions from turns
3794       implicit real*8 (a-h,o-z)
3795       include 'DIMENSIONS'
3796       include 'COMMON.IOUNITS'
3797       include 'COMMON.GEO'
3798       include 'COMMON.VAR'
3799       include 'COMMON.LOCAL'
3800       include 'COMMON.CHAIN'
3801       include 'COMMON.DERIV'
3802       include 'COMMON.INTERACT'
3803       include 'COMMON.CONTACTS'
3804 #ifdef MOMENT
3805       include 'COMMON.CONTACTS.MOMENT'
3806 #endif
3807       include 'COMMON.TORSION'
3808       include 'COMMON.VECTORS'
3809       include 'COMMON.FFIELD'
3810       include 'COMMON.CONTROL'
3811       dimension ggg(3)
3812       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3813      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3814      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3815       double precision agg(3,4),aggi(3,4),aggi1(3,4),
3816      &    aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3817       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3818      &    dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3819      &    num_conti,j1,j2
3820       j=i+3
3821 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3822 C
3823 C               Fourth-order contributions
3824 C
3825 C                 (i+3)o----(i+4)
3826 C                     /  |
3827 C               (i+2)o   |
3828 C                     \  |
3829 C                 (i+1)o----i
3830 C
3831 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3832 cd        call checkint_turn4(i,a_temp,eello_turn4_num)
3833 c        write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3834         a_temp(1,1)=a22
3835         a_temp(1,2)=a23
3836         a_temp(2,1)=a32
3837         a_temp(2,2)=a33
3838         iti1=itortyp(itype(i+1))
3839         iti2=itortyp(itype(i+2))
3840         iti3=itortyp(itype(i+3))
3841 c        write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3842         call transpose2(EUg(1,1,i+1),e1t(1,1))
3843         call transpose2(Eug(1,1,i+2),e2t(1,1))
3844         call transpose2(Eug(1,1,i+3),e3t(1,1))
3845         call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3846         call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3847         s1=scalar2(b1(1,iti2),auxvec(1))
3848         call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3849         call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3850         s2=scalar2(b1(1,iti1),auxvec(1))
3851         call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3852         call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3853         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3854         eello_turn4=eello_turn4-(s1+s2+s3)
3855         if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3856      &      'eturn4',i,j,-(s1+s2+s3)
3857 cd        write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3858 cd     &    ' eello_turn4_num',8*eello_turn4_num
3859 C Derivatives in gamma(i)
3860         call transpose2(EUgder(1,1,i+1),e1tder(1,1))
3861         call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
3862         call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
3863         s1=scalar2(b1(1,iti2),auxvec(1))
3864         call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
3865         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3866         gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
3867 C Derivatives in gamma(i+1)
3868         call transpose2(EUgder(1,1,i+2),e2tder(1,1))
3869         call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
3870         s2=scalar2(b1(1,iti1),auxvec(1))
3871         call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
3872         call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
3873         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3874         gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
3875 C Derivatives in gamma(i+2)
3876         call transpose2(EUgder(1,1,i+3),e3tder(1,1))
3877         call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
3878         s1=scalar2(b1(1,iti2),auxvec(1))
3879         call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
3880         call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
3881         s2=scalar2(b1(1,iti1),auxvec(1))
3882         call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
3883         call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
3884         s3=0.5d0*(pizda(1,1)+pizda(2,2))
3885         gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
3886 C Cartesian derivatives
3887 C Derivatives of this turn contributions in DC(i+2)
3888         if (j.lt.nres-1) then
3889           do l=1,3
3890             a_temp(1,1)=agg(l,1)
3891             a_temp(1,2)=agg(l,2)
3892             a_temp(2,1)=agg(l,3)
3893             a_temp(2,2)=agg(l,4)
3894             call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3895             call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3896             s1=scalar2(b1(1,iti2),auxvec(1))
3897             call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3898             call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3899             s2=scalar2(b1(1,iti1),auxvec(1))
3900             call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3901             call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3902             s3=0.5d0*(pizda(1,1)+pizda(2,2))
3903             ggg(l)=-(s1+s2+s3)
3904             gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
3905           enddo
3906         endif
3907 C Remaining derivatives of this turn contribution
3908         do l=1,3
3909           a_temp(1,1)=aggi(l,1)
3910           a_temp(1,2)=aggi(l,2)
3911           a_temp(2,1)=aggi(l,3)
3912           a_temp(2,2)=aggi(l,4)
3913           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3914           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3915           s1=scalar2(b1(1,iti2),auxvec(1))
3916           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3917           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3918           s2=scalar2(b1(1,iti1),auxvec(1))
3919           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3920           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3921           s3=0.5d0*(pizda(1,1)+pizda(2,2))
3922           gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
3923           a_temp(1,1)=aggi1(l,1)
3924           a_temp(1,2)=aggi1(l,2)
3925           a_temp(2,1)=aggi1(l,3)
3926           a_temp(2,2)=aggi1(l,4)
3927           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3928           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3929           s1=scalar2(b1(1,iti2),auxvec(1))
3930           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3931           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3932           s2=scalar2(b1(1,iti1),auxvec(1))
3933           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3934           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3935           s3=0.5d0*(pizda(1,1)+pizda(2,2))
3936           gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
3937           a_temp(1,1)=aggj(l,1)
3938           a_temp(1,2)=aggj(l,2)
3939           a_temp(2,1)=aggj(l,3)
3940           a_temp(2,2)=aggj(l,4)
3941           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3942           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3943           s1=scalar2(b1(1,iti2),auxvec(1))
3944           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3945           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3946           s2=scalar2(b1(1,iti1),auxvec(1))
3947           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3948           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3949           s3=0.5d0*(pizda(1,1)+pizda(2,2))
3950           gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
3951           a_temp(1,1)=aggj1(l,1)
3952           a_temp(1,2)=aggj1(l,2)
3953           a_temp(2,1)=aggj1(l,3)
3954           a_temp(2,2)=aggj1(l,4)
3955           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3956           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3957           s1=scalar2(b1(1,iti2),auxvec(1))
3958           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3959           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3960           s2=scalar2(b1(1,iti1),auxvec(1))
3961           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3962           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3963           s3=0.5d0*(pizda(1,1)+pizda(2,2))
3964 c          write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
3965           gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
3966         enddo
3967       return
3968       end
3969 C-----------------------------------------------------------------------------
3970       subroutine vecpr(u,v,w)
3971       implicit real*8(a-h,o-z)
3972       dimension u(3),v(3),w(3)
3973       w(1)=u(2)*v(3)-u(3)*v(2)
3974       w(2)=-u(1)*v(3)+u(3)*v(1)
3975       w(3)=u(1)*v(2)-u(2)*v(1)
3976       return
3977       end
3978 C-----------------------------------------------------------------------------
3979       subroutine unormderiv(u,ugrad,unorm,ungrad)
3980 C This subroutine computes the derivatives of a normalized vector u, given
3981 C the derivatives computed without normalization conditions, ugrad. Returns
3982 C ungrad.
3983       implicit none
3984       double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
3985       double precision vec(3)
3986       double precision scalar
3987       integer i,j
3988 c      write (2,*) 'ugrad',ugrad
3989 c      write (2,*) 'u',u
3990       do i=1,3
3991         vec(i)=scalar(ugrad(1,i),u(1))
3992       enddo
3993 c      write (2,*) 'vec',vec
3994       do i=1,3
3995         do j=1,3
3996           ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
3997         enddo
3998       enddo
3999 c      write (2,*) 'ungrad',ungrad
4000       return
4001       end
4002 C-----------------------------------------------------------------------------
4003       subroutine escp_soft_sphere(evdw2,evdw2_14)
4004 C
4005 C This subroutine calculates the excluded-volume interaction energy between
4006 C peptide-group centers and side chains and its gradient in virtual-bond and
4007 C side-chain vectors.
4008 C
4009       implicit real*8 (a-h,o-z)
4010       include 'DIMENSIONS'
4011       include 'COMMON.GEO'
4012       include 'COMMON.VAR'
4013       include 'COMMON.LOCAL'
4014       include 'COMMON.CHAIN'
4015       include 'COMMON.DERIV'
4016       include 'COMMON.INTERACT'
4017       include 'COMMON.FFIELD'
4018       include 'COMMON.IOUNITS'
4019       include 'COMMON.CONTROL'
4020       dimension ggg(3)
4021       evdw2=0.0D0
4022       evdw2_14=0.0d0
4023       r0_scp=4.5d0
4024 cd    print '(a)','Enter ESCP'
4025 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4026       do i=iatscp_s,iatscp_e
4027         iteli=itel(i)
4028         xi=0.5D0*(c(1,i)+c(1,i+1))
4029         yi=0.5D0*(c(2,i)+c(2,i+1))
4030         zi=0.5D0*(c(3,i)+c(3,i+1))
4031
4032         do iint=1,nscp_gr(i)
4033
4034         do j=iscpstart(i,iint),iscpend(i,iint)
4035           itypj=itype(j)
4036 C Uncomment following three lines for SC-p interactions
4037 c         xj=c(1,nres+j)-xi
4038 c         yj=c(2,nres+j)-yi
4039 c         zj=c(3,nres+j)-zi
4040 C Uncomment following three lines for Ca-p interactions
4041           xj=c(1,j)-xi
4042           yj=c(2,j)-yi
4043           zj=c(3,j)-zi
4044           rij=xj*xj+yj*yj+zj*zj
4045           r0ij=r0_scp
4046           r0ijsq=r0ij*r0ij
4047           if (rij.lt.r0ijsq) then
4048             evdwij=0.25d0*(rij-r0ijsq)**2
4049             fac=rij-r0ijsq
4050           else
4051             evdwij=0.0d0
4052             fac=0.0d0
4053           endif
4054           evdw2=evdw2+evdwij
4055 C
4056 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4057 C
4058           ggg(1)=xj*fac
4059           ggg(2)=yj*fac
4060           ggg(3)=zj*fac
4061 cgrad          if (j.lt.i) then
4062 cd          write (iout,*) 'j<i'
4063 C Uncomment following three lines for SC-p interactions
4064 c           do k=1,3
4065 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4066 c           enddo
4067 cgrad          else
4068 cd          write (iout,*) 'j>i'
4069 cgrad            do k=1,3
4070 cgrad              ggg(k)=-ggg(k)
4071 C Uncomment following line for SC-p interactions
4072 c             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4073 cgrad            enddo
4074 cgrad          endif
4075 cgrad          do k=1,3
4076 cgrad            gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4077 cgrad          enddo
4078 cgrad          kstart=min0(i+1,j)
4079 cgrad          kend=max0(i-1,j-1)
4080 cd        write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4081 cd        write (iout,*) ggg(1),ggg(2),ggg(3)
4082 cgrad          do k=kstart,kend
4083 cgrad            do l=1,3
4084 cgrad              gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4085 cgrad            enddo
4086 cgrad          enddo
4087           do k=1,3
4088             gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4089             gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4090           enddo
4091         enddo
4092
4093         enddo ! iint
4094       enddo ! i
4095       return
4096       end
4097 C-----------------------------------------------------------------------------
4098       subroutine escp(evdw2,evdw2_14)
4099 C
4100 C This subroutine calculates the excluded-volume interaction energy between
4101 C peptide-group centers and side chains and its gradient in virtual-bond and
4102 C side-chain vectors.
4103 C
4104       implicit real*8 (a-h,o-z)
4105       include 'DIMENSIONS'
4106       include 'COMMON.GEO'
4107       include 'COMMON.VAR'
4108       include 'COMMON.LOCAL'
4109       include 'COMMON.CHAIN'
4110       include 'COMMON.DERIV'
4111       include 'COMMON.INTERACT'
4112       include 'COMMON.FFIELD'
4113       include 'COMMON.IOUNITS'
4114       include 'COMMON.CONTROL'
4115       dimension ggg(3)
4116       evdw2=0.0D0
4117       evdw2_14=0.0d0
4118 cd    print '(a)','Enter ESCP'
4119 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4120       do i=iatscp_s,iatscp_e
4121         iteli=itel(i)
4122         xi=0.5D0*(c(1,i)+c(1,i+1))
4123         yi=0.5D0*(c(2,i)+c(2,i+1))
4124         zi=0.5D0*(c(3,i)+c(3,i+1))
4125
4126         do iint=1,nscp_gr(i)
4127
4128         do j=iscpstart(i,iint),iscpend(i,iint)
4129           itypj=itype(j)
4130 C Uncomment following three lines for SC-p interactions
4131 c         xj=c(1,nres+j)-xi
4132 c         yj=c(2,nres+j)-yi
4133 c         zj=c(3,nres+j)-zi
4134 C Uncomment following three lines for Ca-p interactions
4135           xj=c(1,j)-xi
4136           yj=c(2,j)-yi
4137           zj=c(3,j)-zi
4138           rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4139           fac=rrij**expon2
4140           e1=fac*fac*aad(itypj,iteli)
4141           e2=fac*bad(itypj,iteli)
4142           if (iabs(j-i) .le. 2) then
4143             e1=scal14*e1
4144             e2=scal14*e2
4145             evdw2_14=evdw2_14+e1+e2
4146           endif
4147           evdwij=e1+e2
4148           evdw2=evdw2+evdwij
4149           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4150      &        'evdw2',i,j,evdwij
4151 C
4152 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4153 C
4154           fac=-(evdwij+e1)*rrij
4155           ggg(1)=xj*fac
4156           ggg(2)=yj*fac
4157           ggg(3)=zj*fac
4158 cgrad          if (j.lt.i) then
4159 cd          write (iout,*) 'j<i'
4160 C Uncomment following three lines for SC-p interactions
4161 c           do k=1,3
4162 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4163 c           enddo
4164 cgrad          else
4165 cd          write (iout,*) 'j>i'
4166 cgrad            do k=1,3
4167 cgrad              ggg(k)=-ggg(k)
4168 C Uncomment following line for SC-p interactions
4169 ccgrad             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4170 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4171 cgrad            enddo
4172 cgrad          endif
4173 cgrad          do k=1,3
4174 cgrad            gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4175 cgrad          enddo
4176 cgrad          kstart=min0(i+1,j)
4177 cgrad          kend=max0(i-1,j-1)
4178 cd        write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4179 cd        write (iout,*) ggg(1),ggg(2),ggg(3)
4180 cgrad          do k=kstart,kend
4181 cgrad            do l=1,3
4182 cgrad              gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4183 cgrad            enddo
4184 cgrad          enddo
4185           do k=1,3
4186             gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4187             gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4188           enddo
4189         enddo
4190
4191         enddo ! iint
4192       enddo ! i
4193       do i=1,nct
4194         do j=1,3
4195           gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4196           gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4197           gradx_scp(j,i)=expon*gradx_scp(j,i)
4198         enddo
4199       enddo
4200 C******************************************************************************
4201 C
4202 C                              N O T E !!!
4203 C
4204 C To save time the factor EXPON has been extracted from ALL components
4205 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4206 C use!
4207 C
4208 C******************************************************************************
4209       return
4210       end
4211 C--------------------------------------------------------------------------
4212       subroutine edis(ehpb)
4213 C
4214 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4215 C
4216       implicit real*8 (a-h,o-z)
4217       include 'DIMENSIONS'
4218       include 'COMMON.SBRIDGE'
4219       include 'COMMON.CHAIN'
4220       include 'COMMON.DERIV'
4221       include 'COMMON.VAR'
4222       include 'COMMON.INTERACT'
4223       include 'COMMON.IOUNITS'
4224       dimension ggg(3)
4225       ehpb=0.0D0
4226 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4227 cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
4228       if (link_end.eq.0) return
4229       do i=link_start,link_end
4230 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4231 C CA-CA distance used in regularization of structure.
4232         ii=ihpb(i)
4233         jj=jhpb(i)
4234 C iii and jjj point to the residues for which the distance is assigned.
4235         if (ii.gt.nres) then
4236           iii=ii-nres
4237           jjj=jj-nres
4238         else
4239           iii=ii
4240           jjj=jj
4241         endif
4242 cd        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
4243 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4244 C    distance and angle dependent SS bond potential.
4245         if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4246           call ssbond_ene(iii,jjj,eij)
4247           ehpb=ehpb+2*eij
4248 cd          write (iout,*) "eij",eij
4249         else
4250 C Calculate the distance between the two points and its difference from the
4251 C target distance.
4252         dd=dist(ii,jj)
4253         rdis=dd-dhpb(i)
4254 C Get the force constant corresponding to this distance.
4255         waga=forcon(i)
4256 C Calculate the contribution to energy.
4257         ehpb=ehpb+waga*rdis*rdis
4258 C
4259 C Evaluate gradient.
4260 C
4261         fac=waga*rdis/dd
4262 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4263 cd   &   ' waga=',waga,' fac=',fac
4264         do j=1,3
4265           ggg(j)=fac*(c(j,jj)-c(j,ii))
4266         enddo
4267 cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4268 C If this is a SC-SC distance, we need to calculate the contributions to the
4269 C Cartesian gradient in the SC vectors (ghpbx).
4270         if (iii.lt.ii) then
4271           do j=1,3
4272             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4273             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4274           enddo
4275         endif
4276 cgrad        do j=iii,jjj-1
4277 cgrad          do k=1,3
4278 cgrad            ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4279 cgrad          enddo
4280 cgrad        enddo
4281         do k=1,3
4282           ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4283           ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4284         enddo
4285         endif
4286       enddo
4287       ehpb=0.5D0*ehpb
4288       return
4289       end
4290 C--------------------------------------------------------------------------
4291       subroutine ssbond_ene(i,j,eij)
4292 C
4293 C Calculate the distance and angle dependent SS-bond potential energy
4294 C using a free-energy function derived based on RHF/6-31G** ab initio
4295 C calculations of diethyl disulfide.
4296 C
4297 C A. Liwo and U. Kozlowska, 11/24/03
4298 C
4299       implicit real*8 (a-h,o-z)
4300       include 'DIMENSIONS'
4301       include 'COMMON.SBRIDGE'
4302       include 'COMMON.CHAIN'
4303       include 'COMMON.DERIV'
4304       include 'COMMON.LOCAL'
4305       include 'COMMON.INTERACT'
4306       include 'COMMON.VAR'
4307       include 'COMMON.IOUNITS'
4308       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4309       itypi=itype(i)
4310       xi=c(1,nres+i)
4311       yi=c(2,nres+i)
4312       zi=c(3,nres+i)
4313       dxi=dc_norm(1,nres+i)
4314       dyi=dc_norm(2,nres+i)
4315       dzi=dc_norm(3,nres+i)
4316 c      dsci_inv=dsc_inv(itypi)
4317       dsci_inv=vbld_inv(nres+i)
4318       itypj=itype(j)
4319 c      dscj_inv=dsc_inv(itypj)
4320       dscj_inv=vbld_inv(nres+j)
4321       xj=c(1,nres+j)-xi
4322       yj=c(2,nres+j)-yi
4323       zj=c(3,nres+j)-zi
4324       dxj=dc_norm(1,nres+j)
4325       dyj=dc_norm(2,nres+j)
4326       dzj=dc_norm(3,nres+j)
4327       rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4328       rij=dsqrt(rrij)
4329       erij(1)=xj*rij
4330       erij(2)=yj*rij
4331       erij(3)=zj*rij
4332       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4333       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4334       om12=dxi*dxj+dyi*dyj+dzi*dzj
4335       do k=1,3
4336         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4337         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4338       enddo
4339       rij=1.0d0/rij
4340       deltad=rij-d0cm
4341       deltat1=1.0d0-om1
4342       deltat2=1.0d0+om2
4343       deltat12=om2-om1+2.0d0
4344       cosphi=om12-om1*om2
4345       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4346      &  +akct*deltad*deltat12
4347      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4348 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4349 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4350 c     &  " deltat12",deltat12," eij",eij
4351       ed=2*akcm*deltad+akct*deltat12
4352       pom1=akct*deltad
4353       pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4354       eom1=-2*akth*deltat1-pom1-om2*pom2
4355       eom2= 2*akth*deltat2+pom1-om1*pom2
4356       eom12=pom2
4357       do k=1,3
4358         ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4359         ghpbx(k,i)=ghpbx(k,i)-ggk
4360      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4361      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4362         ghpbx(k,j)=ghpbx(k,j)+ggk
4363      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4364      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4365         ghpbc(k,i)=ghpbc(k,i)-ggk
4366         ghpbc(k,j)=ghpbc(k,j)+ggk
4367       enddo
4368 C
4369 C Calculate the components of the gradient in DC and X
4370 C
4371 cgrad      do k=i,j-1
4372 cgrad        do l=1,3
4373 cgrad          ghpbc(l,k)=ghpbc(l,k)+gg(l)
4374 cgrad        enddo
4375 cgrad      enddo
4376       return
4377       end
4378 C--------------------------------------------------------------------------
4379       subroutine ebond(estr)
4380 c
4381 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4382 c
4383       implicit real*8 (a-h,o-z)
4384       include 'DIMENSIONS'
4385       include 'COMMON.LOCAL'
4386       include 'COMMON.GEO'
4387       include 'COMMON.INTERACT'
4388       include 'COMMON.DERIV'
4389       include 'COMMON.VAR'
4390       include 'COMMON.CHAIN'
4391       include 'COMMON.IOUNITS'
4392       include 'COMMON.NAMES'
4393       include 'COMMON.FFIELD'
4394       include 'COMMON.CONTROL'
4395       include 'COMMON.SETUP'
4396       double precision u(3),ud(3)
4397       estr=0.0d0
4398       do i=ibondp_start,ibondp_end
4399         diff = vbld(i)-vbldp0
4400 c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4401         estr=estr+diff*diff
4402         do j=1,3
4403           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4404         enddo
4405 c        write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4406       enddo
4407       estr=0.5d0*AKP*estr
4408 c
4409 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4410 c
4411       do i=ibond_start,ibond_end
4412         iti=itype(i)
4413         if (iti.ne.10) then
4414           nbi=nbondterm(iti)
4415           if (nbi.eq.1) then
4416             diff=vbld(i+nres)-vbldsc0(1,iti)
4417 c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4418 c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
4419             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4420             do j=1,3
4421               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4422             enddo
4423           else
4424             do j=1,nbi
4425               diff=vbld(i+nres)-vbldsc0(j,iti)
4426               ud(j)=aksc(j,iti)*diff
4427               u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4428             enddo
4429             uprod=u(1)
4430             do j=2,nbi
4431               uprod=uprod*u(j)
4432             enddo
4433             usum=0.0d0
4434             usumsqder=0.0d0
4435             do j=1,nbi
4436               uprod1=1.0d0
4437               uprod2=1.0d0
4438               do k=1,nbi
4439                 if (k.ne.j) then
4440                   uprod1=uprod1*u(k)
4441                   uprod2=uprod2*u(k)*u(k)
4442                 endif
4443               enddo
4444               usum=usum+uprod1
4445               usumsqder=usumsqder+ud(j)*uprod2
4446             enddo
4447             estr=estr+uprod/usum
4448             do j=1,3
4449              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4450             enddo
4451           endif
4452         endif
4453       enddo
4454       return
4455       end
4456 #ifdef CRYST_THETA
4457 C--------------------------------------------------------------------------
4458       subroutine ebend(etheta)
4459 C
4460 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4461 C angles gamma and its derivatives in consecutive thetas and gammas.
4462 C
4463       implicit real*8 (a-h,o-z)
4464       include 'DIMENSIONS'
4465       include 'COMMON.LOCAL'
4466       include 'COMMON.GEO'
4467       include 'COMMON.INTERACT'
4468       include 'COMMON.DERIV'
4469       include 'COMMON.VAR'
4470       include 'COMMON.CHAIN'
4471       include 'COMMON.IOUNITS'
4472       include 'COMMON.NAMES'
4473       include 'COMMON.FFIELD'
4474       include 'COMMON.CONTROL'
4475       common /calcthet/ term1,term2,termm,diffak,ratak,
4476      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4477      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4478       double precision y(2),z(2)
4479       delta=0.02d0*pi
4480 c      time11=dexp(-2*time)
4481 c      time12=1.0d0
4482       etheta=0.0D0
4483 c     write (*,'(a,i2)') 'EBEND ICG=',icg
4484       do i=ithet_start,ithet_end
4485 C Zero the energy function and its derivative at 0 or pi.
4486         call splinthet(theta(i),0.5d0*delta,ss,ssd)
4487         it=itype(i-1)
4488         if (i.gt.3) then
4489 #ifdef OSF
4490           phii=phi(i)
4491           if (phii.ne.phii) phii=150.0
4492 #else
4493           phii=phi(i)
4494 #endif
4495           y(1)=dcos(phii)
4496           y(2)=dsin(phii)
4497         else
4498           y(1)=0.0D0
4499           y(2)=0.0D0
4500         endif
4501         if (i.lt.nres) then
4502 #ifdef OSF
4503           phii1=phi(i+1)
4504           if (phii1.ne.phii1) phii1=150.0
4505           phii1=pinorm(phii1)
4506           z(1)=cos(phii1)
4507 #else
4508           phii1=phi(i+1)
4509           z(1)=dcos(phii1)
4510 #endif
4511           z(2)=dsin(phii1)
4512         else
4513           z(1)=0.0D0
4514           z(2)=0.0D0
4515         endif
4516 C Calculate the "mean" value of theta from the part of the distribution
4517 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4518 C In following comments this theta will be referred to as t_c.
4519         thet_pred_mean=0.0d0
4520         do k=1,2
4521           athetk=athet(k,it)
4522           bthetk=bthet(k,it)
4523           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4524         enddo
4525         dthett=thet_pred_mean*ssd
4526         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4527 C Derivatives of the "mean" values in gamma1 and gamma2.
4528         dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4529         dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4530         if (theta(i).gt.pi-delta) then
4531           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4532      &         E_tc0)
4533           call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4534           call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4535           call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4536      &        E_theta)
4537           call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4538      &        E_tc)
4539         else if (theta(i).lt.delta) then
4540           call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4541           call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4542           call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4543      &        E_theta)
4544           call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4545           call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4546      &        E_tc)
4547         else
4548           call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4549      &        E_theta,E_tc)
4550         endif
4551         etheta=etheta+ethetai
4552         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4553      &      'ebend',i,ethetai
4554         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4555         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4556         gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
4557       enddo
4558 C Ufff.... We've done all this!!!
4559       return
4560       end
4561 C---------------------------------------------------------------------------
4562       subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4563      &     E_tc)
4564       implicit real*8 (a-h,o-z)
4565       include 'DIMENSIONS'
4566       include 'COMMON.LOCAL'
4567       include 'COMMON.IOUNITS'
4568       common /calcthet/ term1,term2,termm,diffak,ratak,
4569      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4570      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4571 C Calculate the contributions to both Gaussian lobes.
4572 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4573 C The "polynomial part" of the "standard deviation" of this part of
4574 C the distribution.
4575         sig=polthet(3,it)
4576         do j=2,0,-1
4577           sig=sig*thet_pred_mean+polthet(j,it)
4578         enddo
4579 C Derivative of the "interior part" of the "standard deviation of the"
4580 C gamma-dependent Gaussian lobe in t_c.
4581         sigtc=3*polthet(3,it)
4582         do j=2,1,-1
4583           sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4584         enddo
4585         sigtc=sig*sigtc
4586 C Set the parameters of both Gaussian lobes of the distribution.
4587 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4588         fac=sig*sig+sigc0(it)
4589         sigcsq=fac+fac
4590         sigc=1.0D0/sigcsq
4591 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4592         sigsqtc=-4.0D0*sigcsq*sigtc
4593 c       print *,i,sig,sigtc,sigsqtc
4594 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4595         sigtc=-sigtc/(fac*fac)
4596 C Following variable is sigma(t_c)**(-2)
4597         sigcsq=sigcsq*sigcsq
4598         sig0i=sig0(it)
4599         sig0inv=1.0D0/sig0i**2
4600         delthec=thetai-thet_pred_mean
4601         delthe0=thetai-theta0i
4602         term1=-0.5D0*sigcsq*delthec*delthec
4603         term2=-0.5D0*sig0inv*delthe0*delthe0
4604 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4605 C NaNs in taking the logarithm. We extract the largest exponent which is added
4606 C to the energy (this being the log of the distribution) at the end of energy
4607 C term evaluation for this virtual-bond angle.
4608         if (term1.gt.term2) then
4609           termm=term1
4610           term2=dexp(term2-termm)
4611           term1=1.0d0
4612         else
4613           termm=term2
4614           term1=dexp(term1-termm)
4615           term2=1.0d0
4616         endif
4617 C The ratio between the gamma-independent and gamma-dependent lobes of
4618 C the distribution is a Gaussian function of thet_pred_mean too.
4619         diffak=gthet(2,it)-thet_pred_mean
4620         ratak=diffak/gthet(3,it)**2
4621         ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4622 C Let's differentiate it in thet_pred_mean NOW.
4623         aktc=ak*ratak
4624 C Now put together the distribution terms to make complete distribution.
4625         termexp=term1+ak*term2
4626         termpre=sigc+ak*sig0i
4627 C Contribution of the bending energy from this theta is just the -log of
4628 C the sum of the contributions from the two lobes and the pre-exponential
4629 C factor. Simple enough, isn't it?
4630         ethetai=(-dlog(termexp)-termm+dlog(termpre))
4631 C NOW the derivatives!!!
4632 C 6/6/97 Take into account the deformation.
4633         E_theta=(delthec*sigcsq*term1
4634      &       +ak*delthe0*sig0inv*term2)/termexp
4635         E_tc=((sigtc+aktc*sig0i)/termpre
4636      &      -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4637      &       aktc*term2)/termexp)
4638       return
4639       end
4640 c-----------------------------------------------------------------------------
4641       subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4642       implicit real*8 (a-h,o-z)
4643       include 'DIMENSIONS'
4644       include 'COMMON.LOCAL'
4645       include 'COMMON.IOUNITS'
4646       common /calcthet/ term1,term2,termm,diffak,ratak,
4647      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4648      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4649       delthec=thetai-thet_pred_mean
4650       delthe0=thetai-theta0i
4651 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4652       t3 = thetai-thet_pred_mean
4653       t6 = t3**2
4654       t9 = term1
4655       t12 = t3*sigcsq
4656       t14 = t12+t6*sigsqtc
4657       t16 = 1.0d0
4658       t21 = thetai-theta0i
4659       t23 = t21**2
4660       t26 = term2
4661       t27 = t21*t26
4662       t32 = termexp
4663       t40 = t32**2
4664       E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4665      & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4666      & *(-t12*t9-ak*sig0inv*t27)
4667       return
4668       end
4669 #else
4670 C--------------------------------------------------------------------------
4671       subroutine ebend(etheta)
4672 C
4673 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4674 C angles gamma and its derivatives in consecutive thetas and gammas.
4675 C ab initio-derived potentials from
4676 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4677 C
4678       implicit real*8 (a-h,o-z)
4679       include 'DIMENSIONS'
4680       include 'COMMON.LOCAL'
4681       include 'COMMON.GEO'
4682       include 'COMMON.INTERACT'
4683       include 'COMMON.DERIV'
4684       include 'COMMON.VAR'
4685       include 'COMMON.CHAIN'
4686       include 'COMMON.IOUNITS'
4687       include 'COMMON.NAMES'
4688       include 'COMMON.FFIELD'
4689       include 'COMMON.CONTROL'
4690       double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4691      & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4692      & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4693      & sinph1ph2(maxdouble,maxdouble)
4694       logical lprn /.false./, lprn1 /.false./
4695       etheta=0.0D0
4696       do i=ithet_start,ithet_end
4697         dethetai=0.0d0
4698         dephii=0.0d0
4699         dephii1=0.0d0
4700         theti2=0.5d0*theta(i)
4701         ityp2=ithetyp(itype(i-1))
4702         do k=1,nntheterm
4703           coskt(k)=dcos(k*theti2)
4704           sinkt(k)=dsin(k*theti2)
4705         enddo
4706         if (i.gt.3) then
4707 #ifdef OSF
4708           phii=phi(i)
4709           if (phii.ne.phii) phii=150.0
4710 #else
4711           phii=phi(i)
4712 #endif
4713           ityp1=ithetyp(itype(i-2))
4714           do k=1,nsingle
4715             cosph1(k)=dcos(k*phii)
4716             sinph1(k)=dsin(k*phii)
4717           enddo
4718         else
4719           phii=0.0d0
4720           ityp1=nthetyp+1
4721           do k=1,nsingle
4722             cosph1(k)=0.0d0
4723             sinph1(k)=0.0d0
4724           enddo
4725         endif
4726         if (i.lt.nres) then
4727 #ifdef OSF
4728           phii1=phi(i+1)
4729           if (phii1.ne.phii1) phii1=150.0
4730           phii1=pinorm(phii1)
4731 #else
4732           phii1=phi(i+1)
4733 #endif
4734           ityp3=ithetyp(itype(i))
4735           do k=1,nsingle
4736             cosph2(k)=dcos(k*phii1)
4737             sinph2(k)=dsin(k*phii1)
4738           enddo
4739         else
4740           phii1=0.0d0
4741           ityp3=nthetyp+1
4742           do k=1,nsingle
4743             cosph2(k)=0.0d0
4744             sinph2(k)=0.0d0
4745           enddo
4746         endif
4747         ethetai=aa0thet(ityp1,ityp2,ityp3)
4748         do k=1,ndouble
4749           do l=1,k-1
4750             ccl=cosph1(l)*cosph2(k-l)
4751             ssl=sinph1(l)*sinph2(k-l)
4752             scl=sinph1(l)*cosph2(k-l)
4753             csl=cosph1(l)*sinph2(k-l)
4754             cosph1ph2(l,k)=ccl-ssl
4755             cosph1ph2(k,l)=ccl+ssl
4756             sinph1ph2(l,k)=scl+csl
4757             sinph1ph2(k,l)=scl-csl
4758           enddo
4759         enddo
4760         if (lprn) then
4761         write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4762      &    " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4763         write (iout,*) "coskt and sinkt"
4764         do k=1,nntheterm
4765           write (iout,*) k,coskt(k),sinkt(k)
4766         enddo
4767         endif
4768         do k=1,ntheterm
4769           ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4770           dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4771      &      *coskt(k)
4772           if (lprn)
4773      &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4774      &     " ethetai",ethetai
4775         enddo
4776         if (lprn) then
4777         write (iout,*) "cosph and sinph"
4778         do k=1,nsingle
4779           write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4780         enddo
4781         write (iout,*) "cosph1ph2 and sinph2ph2"
4782         do k=2,ndouble
4783           do l=1,k-1
4784             write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4785      &         sinph1ph2(l,k),sinph1ph2(k,l)
4786           enddo
4787         enddo
4788         write(iout,*) "ethetai",ethetai
4789         endif
4790         do m=1,ntheterm2
4791           do k=1,nsingle
4792             aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4793      &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4794      &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4795      &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4796             ethetai=ethetai+sinkt(m)*aux
4797             dethetai=dethetai+0.5d0*m*aux*coskt(m)
4798             dephii=dephii+k*sinkt(m)*(
4799      &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4800      &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4801             dephii1=dephii1+k*sinkt(m)*(
4802      &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4803      &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4804             if (lprn)
4805      &      write (iout,*) "m",m," k",k," bbthet",
4806      &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4807      &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4808      &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4809      &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4810           enddo
4811         enddo
4812         if (lprn)
4813      &  write(iout,*) "ethetai",ethetai
4814         do m=1,ntheterm3
4815           do k=2,ndouble
4816             do l=1,k-1
4817               aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4818      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4819      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4820      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4821               ethetai=ethetai+sinkt(m)*aux
4822               dethetai=dethetai+0.5d0*m*coskt(m)*aux
4823               dephii=dephii+l*sinkt(m)*(
4824      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4825      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4826      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4827      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4828               dephii1=dephii1+(k-l)*sinkt(m)*(
4829      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4830      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4831      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
4832      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4833               if (lprn) then
4834               write (iout,*) "m",m," k",k," l",l," ffthet",
4835      &            ffthet(l,k,m,ityp1,ityp2,ityp3),
4836      &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4837      &            ggthet(l,k,m,ityp1,ityp2,ityp3),
4838      &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4839               write (iout,*) cosph1ph2(l,k)*sinkt(m),
4840      &            cosph1ph2(k,l)*sinkt(m),
4841      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4842               endif
4843             enddo
4844           enddo
4845         enddo
4846 10      continue
4847         if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4848      &   i,theta(i)*rad2deg,phii*rad2deg,
4849      &   phii1*rad2deg,ethetai
4850         etheta=etheta+ethetai
4851         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4852         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4853         gloc(nphi+i-2,icg)=wang*dethetai
4854       enddo
4855       return
4856       end
4857 #endif
4858 #ifdef CRYST_SC
4859 c-----------------------------------------------------------------------------
4860       subroutine esc(escloc)
4861 C Calculate the local energy of a side chain and its derivatives in the
4862 C corresponding virtual-bond valence angles THETA and the spherical angles
4863 C ALPHA and OMEGA.
4864       implicit real*8 (a-h,o-z)
4865       include 'DIMENSIONS'
4866       include 'COMMON.GEO'
4867       include 'COMMON.LOCAL'
4868       include 'COMMON.VAR'
4869       include 'COMMON.INTERACT'
4870       include 'COMMON.DERIV'
4871       include 'COMMON.CHAIN'
4872       include 'COMMON.IOUNITS'
4873       include 'COMMON.NAMES'
4874       include 'COMMON.FFIELD'
4875       include 'COMMON.CONTROL'
4876       double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4877      &     ddersc0(3),ddummy(3),xtemp(3),temp(3)
4878       common /sccalc/ time11,time12,time112,theti,it,nlobit
4879       delta=0.02d0*pi
4880       escloc=0.0D0
4881 c     write (iout,'(a)') 'ESC'
4882       do i=loc_start,loc_end
4883         it=itype(i)
4884         if (it.eq.10) goto 1
4885         nlobit=nlob(it)
4886 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
4887 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4888         theti=theta(i+1)-pipol
4889         x(1)=dtan(theti)
4890         x(2)=alph(i)
4891         x(3)=omeg(i)
4892
4893         if (x(2).gt.pi-delta) then
4894           xtemp(1)=x(1)
4895           xtemp(2)=pi-delta
4896           xtemp(3)=x(3)
4897           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4898           xtemp(2)=pi
4899           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4900           call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4901      &        escloci,dersc(2))
4902           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4903      &        ddersc0(1),dersc(1))
4904           call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4905      &        ddersc0(3),dersc(3))
4906           xtemp(2)=pi-delta
4907           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4908           xtemp(2)=pi
4909           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4910           call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4911      &            dersc0(2),esclocbi,dersc02)
4912           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4913      &            dersc12,dersc01)
4914           call splinthet(x(2),0.5d0*delta,ss,ssd)
4915           dersc0(1)=dersc01
4916           dersc0(2)=dersc02
4917           dersc0(3)=0.0d0
4918           do k=1,3
4919             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4920           enddo
4921           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4922 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
4923 c    &             esclocbi,ss,ssd
4924           escloci=ss*escloci+(1.0d0-ss)*esclocbi
4925 c         escloci=esclocbi
4926 c         write (iout,*) escloci
4927         else if (x(2).lt.delta) then
4928           xtemp(1)=x(1)
4929           xtemp(2)=delta
4930           xtemp(3)=x(3)
4931           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4932           xtemp(2)=0.0d0
4933           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4934           call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
4935      &        escloci,dersc(2))
4936           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
4937      &        ddersc0(1),dersc(1))
4938           call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
4939      &        ddersc0(3),dersc(3))
4940           xtemp(2)=delta
4941           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4942           xtemp(2)=0.0d0
4943           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4944           call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
4945      &            dersc0(2),esclocbi,dersc02)
4946           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
4947      &            dersc12,dersc01)
4948           dersc0(1)=dersc01
4949           dersc0(2)=dersc02
4950           dersc0(3)=0.0d0
4951           call splinthet(x(2),0.5d0*delta,ss,ssd)
4952           do k=1,3
4953             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4954           enddo
4955           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4956 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
4957 c    &             esclocbi,ss,ssd
4958           escloci=ss*escloci+(1.0d0-ss)*esclocbi
4959 c         write (iout,*) escloci
4960         else
4961           call enesc(x,escloci,dersc,ddummy,.false.)
4962         endif
4963
4964         escloc=escloc+escloci
4965         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4966      &     'escloc',i,escloci
4967 c       write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
4968
4969         gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
4970      &   wscloc*dersc(1)
4971         gloc(ialph(i,1),icg)=wscloc*dersc(2)
4972         gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
4973     1   continue
4974       enddo
4975       return
4976       end
4977 C---------------------------------------------------------------------------
4978       subroutine enesc(x,escloci,dersc,ddersc,mixed)
4979       implicit real*8 (a-h,o-z)
4980       include 'DIMENSIONS'
4981       include 'COMMON.GEO'
4982       include 'COMMON.LOCAL'
4983       include 'COMMON.IOUNITS'
4984       common /sccalc/ time11,time12,time112,theti,it,nlobit
4985       double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
4986       double precision contr(maxlob,-1:1)
4987       logical mixed
4988 c       write (iout,*) 'it=',it,' nlobit=',nlobit
4989         escloc_i=0.0D0
4990         do j=1,3
4991           dersc(j)=0.0D0
4992           if (mixed) ddersc(j)=0.0d0
4993         enddo
4994         x3=x(3)
4995
4996 C Because of periodicity of the dependence of the SC energy in omega we have
4997 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
4998 C To avoid underflows, first compute & store the exponents.
4999
5000         do iii=-1,1
5001
5002           x(3)=x3+iii*dwapi
5003
5004           do j=1,nlobit
5005             do k=1,3
5006               z(k)=x(k)-censc(k,j,it)
5007             enddo
5008             do k=1,3
5009               Axk=0.0D0
5010               do l=1,3
5011                 Axk=Axk+gaussc(l,k,j,it)*z(l)
5012               enddo
5013               Ax(k,j,iii)=Axk
5014             enddo
5015             expfac=0.0D0
5016             do k=1,3
5017               expfac=expfac+Ax(k,j,iii)*z(k)
5018             enddo
5019             contr(j,iii)=expfac
5020           enddo ! j
5021
5022         enddo ! iii
5023
5024         x(3)=x3
5025 C As in the case of ebend, we want to avoid underflows in exponentiation and
5026 C subsequent NaNs and INFs in energy calculation.
5027 C Find the largest exponent
5028         emin=contr(1,-1)
5029         do iii=-1,1
5030           do j=1,nlobit
5031             if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5032           enddo
5033         enddo
5034         emin=0.5D0*emin
5035 cd      print *,'it=',it,' emin=',emin
5036
5037 C Compute the contribution to SC energy and derivatives
5038         do iii=-1,1
5039
5040           do j=1,nlobit
5041 #ifdef OSF
5042             adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5043             if(adexp.ne.adexp) adexp=1.0
5044             expfac=dexp(adexp)
5045 #else
5046             expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5047 #endif
5048 cd          print *,'j=',j,' expfac=',expfac
5049             escloc_i=escloc_i+expfac
5050             do k=1,3
5051               dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5052             enddo
5053             if (mixed) then
5054               do k=1,3,2
5055                 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5056      &            +gaussc(k,2,j,it))*expfac
5057               enddo
5058             endif
5059           enddo
5060
5061         enddo ! iii
5062
5063         dersc(1)=dersc(1)/cos(theti)**2
5064         ddersc(1)=ddersc(1)/cos(theti)**2
5065         ddersc(3)=ddersc(3)
5066
5067         escloci=-(dlog(escloc_i)-emin)
5068         do j=1,3
5069           dersc(j)=dersc(j)/escloc_i
5070         enddo
5071         if (mixed) then
5072           do j=1,3,2
5073             ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5074           enddo
5075         endif
5076       return
5077       end
5078 C------------------------------------------------------------------------------
5079       subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5080       implicit real*8 (a-h,o-z)
5081       include 'DIMENSIONS'
5082       include 'COMMON.GEO'
5083       include 'COMMON.LOCAL'
5084       include 'COMMON.IOUNITS'
5085       common /sccalc/ time11,time12,time112,theti,it,nlobit
5086       double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5087       double precision contr(maxlob)
5088       logical mixed
5089
5090       escloc_i=0.0D0
5091
5092       do j=1,3
5093         dersc(j)=0.0D0
5094       enddo
5095
5096       do j=1,nlobit
5097         do k=1,2
5098           z(k)=x(k)-censc(k,j,it)
5099         enddo
5100         z(3)=dwapi
5101         do k=1,3
5102           Axk=0.0D0
5103           do l=1,3
5104             Axk=Axk+gaussc(l,k,j,it)*z(l)
5105           enddo
5106           Ax(k,j)=Axk
5107         enddo
5108         expfac=0.0D0
5109         do k=1,3
5110           expfac=expfac+Ax(k,j)*z(k)
5111         enddo
5112         contr(j)=expfac
5113       enddo ! j
5114
5115 C As in the case of ebend, we want to avoid underflows in exponentiation and
5116 C subsequent NaNs and INFs in energy calculation.
5117 C Find the largest exponent
5118       emin=contr(1)
5119       do j=1,nlobit
5120         if (emin.gt.contr(j)) emin=contr(j)
5121       enddo
5122       emin=0.5D0*emin
5123
5124 C Compute the contribution to SC energy and derivatives
5125
5126       dersc12=0.0d0
5127       do j=1,nlobit
5128         expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5129         escloc_i=escloc_i+expfac
5130         do k=1,2
5131           dersc(k)=dersc(k)+Ax(k,j)*expfac
5132         enddo
5133         if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5134      &            +gaussc(1,2,j,it))*expfac
5135         dersc(3)=0.0d0
5136       enddo
5137
5138       dersc(1)=dersc(1)/cos(theti)**2
5139       dersc12=dersc12/cos(theti)**2
5140       escloci=-(dlog(escloc_i)-emin)
5141       do j=1,2
5142         dersc(j)=dersc(j)/escloc_i
5143       enddo
5144       if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5145       return
5146       end
5147 #else
5148 c----------------------------------------------------------------------------------
5149       subroutine esc(escloc)
5150 C Calculate the local energy of a side chain and its derivatives in the
5151 C corresponding virtual-bond valence angles THETA and the spherical angles
5152 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5153 C added by Urszula Kozlowska. 07/11/2007
5154 C
5155       implicit real*8 (a-h,o-z)
5156       include 'DIMENSIONS'
5157       include 'COMMON.GEO'
5158       include 'COMMON.LOCAL'
5159       include 'COMMON.VAR'
5160       include 'COMMON.SCROT'
5161       include 'COMMON.INTERACT'
5162       include 'COMMON.DERIV'
5163       include 'COMMON.CHAIN'
5164       include 'COMMON.IOUNITS'
5165       include 'COMMON.NAMES'
5166       include 'COMMON.FFIELD'
5167       include 'COMMON.CONTROL'
5168       include 'COMMON.VECTORS'
5169       double precision x_prime(3),y_prime(3),z_prime(3)
5170      &    , sumene,dsc_i,dp2_i,x(65),
5171      &     xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5172      &    de_dxx,de_dyy,de_dzz,de_dt
5173       double precision s1_t,s1_6_t,s2_t,s2_6_t
5174       double precision
5175      & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5176      & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5177      & dt_dCi(3),dt_dCi1(3)
5178       common /sccalc/ time11,time12,time112,theti,it,nlobit
5179       delta=0.02d0*pi
5180       escloc=0.0D0
5181       do i=loc_start,loc_end
5182         costtab(i+1) =dcos(theta(i+1))
5183         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5184         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5185         sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5186         cosfac2=0.5d0/(1.0d0+costtab(i+1))
5187         cosfac=dsqrt(cosfac2)
5188         sinfac2=0.5d0/(1.0d0-costtab(i+1))
5189         sinfac=dsqrt(sinfac2)
5190         it=itype(i)
5191         if (it.eq.10) goto 1
5192 c
5193 C  Compute the axes of tghe local cartesian coordinates system; store in
5194 c   x_prime, y_prime and z_prime
5195 c
5196         do j=1,3
5197           x_prime(j) = 0.00
5198           y_prime(j) = 0.00
5199           z_prime(j) = 0.00
5200         enddo
5201 C        write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5202 C     &   dc_norm(3,i+nres)
5203         do j = 1,3
5204           x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5205           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5206         enddo
5207         do j = 1,3
5208           z_prime(j) = -uz(j,i-1)
5209         enddo
5210 c       write (2,*) "i",i
5211 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
5212 c       write (2,*) "y_prime",(y_prime(j),j=1,3)
5213 c       write (2,*) "z_prime",(z_prime(j),j=1,3)
5214 c       write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5215 c      & " xy",scalar(x_prime(1),y_prime(1)),
5216 c      & " xz",scalar(x_prime(1),z_prime(1)),
5217 c      & " yy",scalar(y_prime(1),y_prime(1)),
5218 c      & " yz",scalar(y_prime(1),z_prime(1)),
5219 c      & " zz",scalar(z_prime(1),z_prime(1))
5220 c
5221 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5222 C to local coordinate system. Store in xx, yy, zz.
5223 c
5224         xx=0.0d0
5225         yy=0.0d0
5226         zz=0.0d0
5227         do j = 1,3
5228           xx = xx + x_prime(j)*dc_norm(j,i+nres)
5229           yy = yy + y_prime(j)*dc_norm(j,i+nres)
5230           zz = zz + z_prime(j)*dc_norm(j,i+nres)
5231         enddo
5232
5233         xxtab(i)=xx
5234         yytab(i)=yy
5235         zztab(i)=zz
5236 C
5237 C Compute the energy of the ith side cbain
5238 C
5239 c        write (2,*) "xx",xx," yy",yy," zz",zz
5240         it=itype(i)
5241         do j = 1,65
5242           x(j) = sc_parmin(j,it)
5243         enddo
5244 #ifdef CHECK_COORD
5245 Cc diagnostics - remove later
5246         xx1 = dcos(alph(2))
5247         yy1 = dsin(alph(2))*dcos(omeg(2))
5248         zz1 = -dsin(alph(2))*dsin(omeg(2))
5249         write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5250      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5251      &    xx1,yy1,zz1
5252 C,"  --- ", xx_w,yy_w,zz_w
5253 c end diagnostics
5254 #endif
5255         sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5256      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5257      &   + x(10)*yy*zz
5258         sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5259      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5260      & + x(20)*yy*zz
5261         sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5262      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5263      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5264      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5265      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5266      &  +x(40)*xx*yy*zz
5267         sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5268      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5269      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5270      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5271      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5272      &  +x(60)*xx*yy*zz
5273         dsc_i   = 0.743d0+x(61)
5274         dp2_i   = 1.9d0+x(62)
5275         dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5276      &          *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5277         dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5278      &          *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5279         s1=(1+x(63))/(0.1d0 + dscp1)
5280         s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5281         s2=(1+x(65))/(0.1d0 + dscp2)
5282         s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5283         sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5284      & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5285 c        write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5286 c     &   sumene4,
5287 c     &   dscp1,dscp2,sumene
5288 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5289         escloc = escloc + sumene
5290 c        write (2,*) "i",i," escloc",sumene,escloc
5291 #ifdef DEBUG
5292 C
5293 C This section to check the numerical derivatives of the energy of ith side
5294 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5295 C #define DEBUG in the code to turn it on.
5296 C
5297         write (2,*) "sumene               =",sumene
5298         aincr=1.0d-7
5299         xxsave=xx
5300         xx=xx+aincr
5301         write (2,*) xx,yy,zz
5302         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5303         de_dxx_num=(sumenep-sumene)/aincr
5304         xx=xxsave
5305         write (2,*) "xx+ sumene from enesc=",sumenep
5306         yysave=yy
5307         yy=yy+aincr
5308         write (2,*) xx,yy,zz
5309         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5310         de_dyy_num=(sumenep-sumene)/aincr
5311         yy=yysave
5312         write (2,*) "yy+ sumene from enesc=",sumenep
5313         zzsave=zz
5314         zz=zz+aincr
5315         write (2,*) xx,yy,zz
5316         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5317         de_dzz_num=(sumenep-sumene)/aincr
5318         zz=zzsave
5319         write (2,*) "zz+ sumene from enesc=",sumenep
5320         costsave=cost2tab(i+1)
5321         sintsave=sint2tab(i+1)
5322         cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5323         sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5324         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5325         de_dt_num=(sumenep-sumene)/aincr
5326         write (2,*) " t+ sumene from enesc=",sumenep
5327         cost2tab(i+1)=costsave
5328         sint2tab(i+1)=sintsave
5329 C End of diagnostics section.
5330 #endif
5331 C
5332 C Compute the gradient of esc
5333 C
5334         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5335         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5336         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5337         pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5338         pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5339         pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5340         pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5341         pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5342         pom1=(sumene3*sint2tab(i+1)+sumene1)
5343      &     *(pom_s1/dscp1+pom_s16*dscp1**4)
5344         pom2=(sumene4*cost2tab(i+1)+sumene2)
5345      &     *(pom_s2/dscp2+pom_s26*dscp2**4)
5346         sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5347         sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5348      &  +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5349      &  +x(40)*yy*zz
5350         sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5351         sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5352      &  +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5353      &  +x(60)*yy*zz
5354         de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5355      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5356      &        +(pom1+pom2)*pom_dx
5357 #ifdef DEBUG
5358         write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5359 #endif
5360 C
5361         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5362         sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5363      &  +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5364      &  +x(40)*xx*zz
5365         sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5366         sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5367      &  +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5368      &  +x(59)*zz**2 +x(60)*xx*zz
5369         de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5370      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5371      &        +(pom1-pom2)*pom_dy
5372 #ifdef DEBUG
5373         write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5374 #endif
5375 C
5376         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5377      &  +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5378      &  +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5379      &  +(x(4) + 2*x(7)*zz+  x(8)*xx + x(10)*yy)*(s1+s1_6)
5380      &  +(x(44)+2*x(47)*zz +x(48)*xx   +x(50)*yy  +3*x(53)*zz**2
5381      &  +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5382      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5383      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
5384 #ifdef DEBUG
5385         write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5386 #endif
5387 C
5388         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5389      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5390      &  +pom1*pom_dt1+pom2*pom_dt2
5391 #ifdef DEBUG
5392         write(2,*), "de_dt = ", de_dt,de_dt_num
5393 #endif
5394 c
5395 C
5396        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5397        cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5398        cosfac2xx=cosfac2*xx
5399        sinfac2yy=sinfac2*yy
5400        do k = 1,3
5401          dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5402      &      vbld_inv(i+1)
5403          dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5404      &      vbld_inv(i)
5405          pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5406          pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5407 c         write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5408 c     &    " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5409 c         write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5410 c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5411          dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5412          dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5413          dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5414          dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5415          dZZ_Ci1(k)=0.0d0
5416          dZZ_Ci(k)=0.0d0
5417          do j=1,3
5418            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5419            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5420          enddo
5421
5422          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5423          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5424          dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5425 c
5426          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5427          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5428        enddo
5429
5430        do k=1,3
5431          dXX_Ctab(k,i)=dXX_Ci(k)
5432          dXX_C1tab(k,i)=dXX_Ci1(k)
5433          dYY_Ctab(k,i)=dYY_Ci(k)
5434          dYY_C1tab(k,i)=dYY_Ci1(k)
5435          dZZ_Ctab(k,i)=dZZ_Ci(k)
5436          dZZ_C1tab(k,i)=dZZ_Ci1(k)
5437          dXX_XYZtab(k,i)=dXX_XYZ(k)
5438          dYY_XYZtab(k,i)=dYY_XYZ(k)
5439          dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5440        enddo
5441
5442        do k = 1,3
5443 c         write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5444 c     &    dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5445 c         write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5446 c     &    dyy_ci(k)," dzz_ci",dzz_ci(k)
5447 c         write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5448 c     &    dt_dci(k)
5449 c         write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5450 c     &    dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5451          gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5452      &    +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5453          gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5454      &    +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5455          gsclocx(k,i)=                 de_dxx*dxx_XYZ(k)
5456      &    +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5457        enddo
5458 c       write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5459 c     &  (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5460
5461 C to check gradient call subroutine check_grad
5462
5463     1 continue
5464       enddo
5465       return
5466       end
5467 c------------------------------------------------------------------------------
5468       double precision function enesc(x,xx,yy,zz,cost2,sint2)
5469       implicit none
5470       double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5471      & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5472       sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5473      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5474      &   + x(10)*yy*zz
5475       sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5476      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5477      & + x(20)*yy*zz
5478       sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5479      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5480      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5481      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5482      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5483      &  +x(40)*xx*yy*zz
5484       sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5485      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5486      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5487      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5488      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5489      &  +x(60)*xx*yy*zz
5490       dsc_i   = 0.743d0+x(61)
5491       dp2_i   = 1.9d0+x(62)
5492       dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5493      &          *(xx*cost2+yy*sint2))
5494       dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5495      &          *(xx*cost2-yy*sint2))
5496       s1=(1+x(63))/(0.1d0 + dscp1)
5497       s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5498       s2=(1+x(65))/(0.1d0 + dscp2)
5499       s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5500       sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5501      & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5502       enesc=sumene
5503       return
5504       end
5505 #endif
5506 c------------------------------------------------------------------------------
5507       subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5508 C
5509 C This procedure calculates two-body contact function g(rij) and its derivative:
5510 C
5511 C           eps0ij                                     !       x < -1
5512 C g(rij) =  esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5)  ! -1 =< x =< 1
5513 C            0                                         !       x > 1
5514 C
5515 C where x=(rij-r0ij)/delta
5516 C
5517 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5518 C
5519       implicit none
5520       double precision rij,r0ij,eps0ij,fcont,fprimcont
5521       double precision x,x2,x4,delta
5522 c     delta=0.02D0*r0ij
5523 c      delta=0.2D0*r0ij
5524       x=(rij-r0ij)/delta
5525       if (x.lt.-1.0D0) then
5526         fcont=eps0ij
5527         fprimcont=0.0D0
5528       else if (x.le.1.0D0) then
5529         x2=x*x
5530         x4=x2*x2
5531         fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5532         fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5533       else
5534         fcont=0.0D0
5535         fprimcont=0.0D0
5536       endif
5537       return
5538       end
5539 c------------------------------------------------------------------------------
5540       subroutine splinthet(theti,delta,ss,ssder)
5541       implicit real*8 (a-h,o-z)
5542       include 'DIMENSIONS'
5543       include 'COMMON.VAR'
5544       include 'COMMON.GEO'
5545       thetup=pi-delta
5546       thetlow=delta
5547       if (theti.gt.pipol) then
5548         call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5549       else
5550         call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5551         ssder=-ssder
5552       endif
5553       return
5554       end
5555 c------------------------------------------------------------------------------
5556       subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5557       implicit none
5558       double precision x,x0,delta,f0,f1,fprim0,f,fprim
5559       double precision ksi,ksi2,ksi3,a1,a2,a3
5560       a1=fprim0*delta/(f1-f0)
5561       a2=3.0d0-2.0d0*a1
5562       a3=a1-2.0d0
5563       ksi=(x-x0)/delta
5564       ksi2=ksi*ksi
5565       ksi3=ksi2*ksi
5566       f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5567       fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5568       return
5569       end
5570 c------------------------------------------------------------------------------
5571       subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5572       implicit none
5573       double precision x,x0,delta,f0x,f1x,fprim0x,fx
5574       double precision ksi,ksi2,ksi3,a1,a2,a3
5575       ksi=(x-x0)/delta
5576       ksi2=ksi*ksi
5577       ksi3=ksi2*ksi
5578       a1=fprim0x*delta
5579       a2=3*(f1x-f0x)-2*fprim0x*delta
5580       a3=fprim0x*delta-2*(f1x-f0x)
5581       fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5582       return
5583       end
5584 C-----------------------------------------------------------------------------
5585 #ifdef CRYST_TOR
5586 C-----------------------------------------------------------------------------
5587       subroutine etor(etors,edihcnstr)
5588       implicit real*8 (a-h,o-z)
5589       include 'DIMENSIONS'
5590       include 'COMMON.VAR'
5591       include 'COMMON.GEO'
5592       include 'COMMON.LOCAL'
5593       include 'COMMON.TORSION'
5594       include 'COMMON.INTERACT'
5595       include 'COMMON.DERIV'
5596       include 'COMMON.CHAIN'
5597       include 'COMMON.NAMES'
5598       include 'COMMON.IOUNITS'
5599       include 'COMMON.FFIELD'
5600       include 'COMMON.TORCNSTR'
5601       include 'COMMON.CONTROL'
5602       logical lprn
5603 C Set lprn=.true. for debugging
5604       lprn=.false.
5605 c      lprn=.true.
5606       etors=0.0D0
5607       do i=iphi_start,iphi_end
5608       etors_ii=0.0D0
5609         itori=itortyp(itype(i-2))
5610         itori1=itortyp(itype(i-1))
5611         phii=phi(i)
5612         gloci=0.0D0
5613 C Proline-Proline pair is a special case...
5614         if (itori.eq.3 .and. itori1.eq.3) then
5615           if (phii.gt.-dwapi3) then
5616             cosphi=dcos(3*phii)
5617             fac=1.0D0/(1.0D0-cosphi)
5618             etorsi=v1(1,3,3)*fac
5619             etorsi=etorsi+etorsi
5620             etors=etors+etorsi-v1(1,3,3)
5621             if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5622             gloci=gloci-3*fac*etorsi*dsin(3*phii)
5623           endif
5624           do j=1,3
5625             v1ij=v1(j+1,itori,itori1)
5626             v2ij=v2(j+1,itori,itori1)
5627             cosphi=dcos(j*phii)
5628             sinphi=dsin(j*phii)
5629             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5630             if (energy_dec) etors_ii=etors_ii+
5631      &                              v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5632             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5633           enddo
5634         else
5635           do j=1,nterm_old
5636             v1ij=v1(j,itori,itori1)
5637             v2ij=v2(j,itori,itori1)
5638             cosphi=dcos(j*phii)
5639             sinphi=dsin(j*phii)
5640             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5641             if (energy_dec) etors_ii=etors_ii+
5642      &                  v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5643             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5644           enddo
5645         endif
5646         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5647      &        'etor',i,etors_ii
5648         if (lprn)
5649      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5650      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5651      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5652         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5653 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5654       enddo
5655 ! 6/20/98 - dihedral angle constraints
5656       edihcnstr=0.0d0
5657       do i=1,ndih_constr
5658         itori=idih_constr(i)
5659         phii=phi(itori)
5660         difi=phii-phi0(i)
5661         if (difi.gt.drange(i)) then
5662           difi=difi-drange(i)
5663           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5664           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5665         else if (difi.lt.-drange(i)) then
5666           difi=difi+drange(i)
5667           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5668           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5669         endif
5670 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5671 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5672       enddo
5673 !      write (iout,*) 'edihcnstr',edihcnstr
5674       return
5675       end
5676 c------------------------------------------------------------------------------
5677       subroutine etor_d(etors_d)
5678       etors_d=0.0d0
5679       return
5680       end
5681 c----------------------------------------------------------------------------
5682 #else
5683       subroutine etor(etors,edihcnstr)
5684       implicit real*8 (a-h,o-z)
5685       include 'DIMENSIONS'
5686       include 'COMMON.VAR'
5687       include 'COMMON.GEO'
5688       include 'COMMON.LOCAL'
5689       include 'COMMON.TORSION'
5690       include 'COMMON.INTERACT'
5691       include 'COMMON.DERIV'
5692       include 'COMMON.CHAIN'
5693       include 'COMMON.NAMES'
5694       include 'COMMON.IOUNITS'
5695       include 'COMMON.FFIELD'
5696       include 'COMMON.TORCNSTR'
5697       include 'COMMON.CONTROL'
5698       logical lprn
5699 C Set lprn=.true. for debugging
5700       lprn=.false.
5701 c     lprn=.true.
5702       etors=0.0D0
5703       do i=iphi_start,iphi_end
5704       etors_ii=0.0D0
5705         itori=itortyp(itype(i-2))
5706         itori1=itortyp(itype(i-1))
5707         phii=phi(i)
5708         gloci=0.0D0
5709 C Regular cosine and sine terms
5710         do j=1,nterm(itori,itori1)
5711           v1ij=v1(j,itori,itori1)
5712           v2ij=v2(j,itori,itori1)
5713           cosphi=dcos(j*phii)
5714           sinphi=dsin(j*phii)
5715           etors=etors+v1ij*cosphi+v2ij*sinphi
5716           if (energy_dec) etors_ii=etors_ii+
5717      &                v1ij*cosphi+v2ij*sinphi
5718           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5719         enddo
5720 C Lorentz terms
5721 C                         v1
5722 C  E = SUM ----------------------------------- - v1
5723 C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5724 C
5725         cosphi=dcos(0.5d0*phii)
5726         sinphi=dsin(0.5d0*phii)
5727         do j=1,nlor(itori,itori1)
5728           vl1ij=vlor1(j,itori,itori1)
5729           vl2ij=vlor2(j,itori,itori1)
5730           vl3ij=vlor3(j,itori,itori1)
5731           pom=vl2ij*cosphi+vl3ij*sinphi
5732           pom1=1.0d0/(pom*pom+1.0d0)
5733           etors=etors+vl1ij*pom1
5734           if (energy_dec) etors_ii=etors_ii+
5735      &                vl1ij*pom1
5736           pom=-pom*pom1*pom1
5737           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5738         enddo
5739 C Subtract the constant term
5740         etors=etors-v0(itori,itori1)
5741           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5742      &         'etor',i,etors_ii-v0(itori,itori1)
5743         if (lprn)
5744      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5745      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5746      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5747         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5748 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5749       enddo
5750 ! 6/20/98 - dihedral angle constraints
5751       edihcnstr=0.0d0
5752 c      do i=1,ndih_constr
5753       do i=idihconstr_start,idihconstr_end
5754         itori=idih_constr(i)
5755         phii=phi(itori)
5756         difi=pinorm(phii-phi0(i))
5757         if (difi.gt.drange(i)) then
5758           difi=difi-drange(i)
5759           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5760           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5761         else if (difi.lt.-drange(i)) then
5762           difi=difi+drange(i)
5763           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5764           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5765         else
5766           difi=0.0
5767         endif
5768 cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5769 cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
5770 cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5771       enddo
5772 cd       write (iout,*) 'edihcnstr',edihcnstr
5773       return
5774       end
5775 c----------------------------------------------------------------------------
5776       subroutine etor_d(etors_d)
5777 C 6/23/01 Compute double torsional energy
5778       implicit real*8 (a-h,o-z)
5779       include 'DIMENSIONS'
5780       include 'COMMON.VAR'
5781       include 'COMMON.GEO'
5782       include 'COMMON.LOCAL'
5783       include 'COMMON.TORSION'
5784       include 'COMMON.INTERACT'
5785       include 'COMMON.DERIV'
5786       include 'COMMON.CHAIN'
5787       include 'COMMON.NAMES'
5788       include 'COMMON.IOUNITS'
5789       include 'COMMON.FFIELD'
5790       include 'COMMON.TORCNSTR'
5791       logical lprn
5792 C Set lprn=.true. for debugging
5793       lprn=.false.
5794 c     lprn=.true.
5795       etors_d=0.0D0
5796       do i=iphid_start,iphid_end
5797         itori=itortyp(itype(i-2))
5798         itori1=itortyp(itype(i-1))
5799         itori2=itortyp(itype(i))
5800         iblock=1
5801         if (iabs(itype(i+1).eq.20)) iblock=2
5802         phii=phi(i)
5803         phii1=phi(i+1)
5804         gloci1=0.0D0
5805         gloci2=0.0D0
5806 C Regular cosine and sine terms
5807         do j=1,ntermd_1(itori,itori1,itori2,iblock)
5808           v1cij=v1c(1,j,itori,itori1,itori2,iblock)
5809           v1sij=v1s(1,j,itori,itori1,itori2,iblock)
5810           v2cij=v1c(2,j,itori,itori1,itori2,iblock)
5811           v2sij=v1s(2,j,itori,itori1,itori2,iblock)
5812           cosphi1=dcos(j*phii)
5813           sinphi1=dsin(j*phii)
5814           cosphi2=dcos(j*phii1)
5815           sinphi2=dsin(j*phii1)
5816           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5817      &     v2cij*cosphi2+v2sij*sinphi2
5818           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5819           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5820         enddo
5821         do k=2,ntermd_2(itori,itori1,itori2,iblock)
5822           do l=1,k-1
5823             v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
5824             v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
5825             v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
5826             v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
5827             cosphi1p2=dcos(l*phii+(k-l)*phii1)
5828             cosphi1m2=dcos(l*phii-(k-l)*phii1)
5829             sinphi1p2=dsin(l*phii+(k-l)*phii1)
5830             sinphi1m2=dsin(l*phii-(k-l)*phii1)
5831             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5832      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
5833             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5834      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5835             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5836      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5837           enddo
5838         enddo
5839         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5840         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5841       enddo
5842       return
5843       end
5844 #endif
5845 c------------------------------------------------------------------------------
5846       subroutine eback_sc_corr(esccor)
5847 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5848 c        conformational states; temporarily implemented as differences
5849 c        between UNRES torsional potentials (dependent on three types of
5850 c        residues) and the torsional potentials dependent on all 20 types
5851 c        of residues computed from AM1  energy surfaces of terminally-blocked
5852 c        amino-acid residues.
5853       implicit real*8 (a-h,o-z)
5854       include 'DIMENSIONS'
5855       include 'COMMON.VAR'
5856       include 'COMMON.GEO'
5857       include 'COMMON.LOCAL'
5858       include 'COMMON.TORSION'
5859       include 'COMMON.SCCOR'
5860       include 'COMMON.INTERACT'
5861       include 'COMMON.DERIV'
5862       include 'COMMON.CHAIN'
5863       include 'COMMON.NAMES'
5864       include 'COMMON.IOUNITS'
5865       include 'COMMON.FFIELD'
5866       include 'COMMON.CONTROL'
5867       logical lprn
5868 C Set lprn=.true. for debugging
5869       lprn=.false.
5870 c      lprn=.true.
5871 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5872       esccor=0.0D0
5873       do i=iphi_start,iphi_end
5874         esccor_ii=0.0D0
5875         itori=itype(i-2)
5876         itori1=itype(i-1)
5877         phii=phi(i)
5878         gloci=0.0D0
5879         do j=1,nterm_sccor
5880           v1ij=v1sccor(j,itori,itori1)
5881           v2ij=v2sccor(j,itori,itori1)
5882           cosphi=dcos(j*phii)
5883           sinphi=dsin(j*phii)
5884           esccor=esccor+v1ij*cosphi+v2ij*sinphi
5885           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5886         enddo
5887         if (lprn)
5888      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5889      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5890      &  (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
5891         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
5892       enddo
5893       return
5894       end
5895 c----------------------------------------------------------------------------
5896       subroutine multibody(ecorr)
5897 C This subroutine calculates multi-body contributions to energy following
5898 C the idea of Skolnick et al. If side chains I and J make a contact and
5899 C at the same time side chains I+1 and J+1 make a contact, an extra
5900 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
5901       implicit real*8 (a-h,o-z)
5902       include 'DIMENSIONS'
5903       include 'COMMON.IOUNITS'
5904       include 'COMMON.DERIV'
5905       include 'COMMON.INTERACT'
5906       include 'COMMON.CONTACTS'
5907 #ifdef MOMENT
5908       include 'COMMON.CONTACTS.MOMENT'
5909 #endif
5910       double precision gx(3),gx1(3)
5911       logical lprn
5912
5913 C Set lprn=.true. for debugging
5914       lprn=.false.
5915
5916       if (lprn) then
5917         write (iout,'(a)') 'Contact function values:'
5918         do i=nnt,nct-2
5919           write (iout,'(i2,20(1x,i2,f10.5))')
5920      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
5921         enddo
5922       endif
5923       ecorr=0.0D0
5924       do i=nnt,nct
5925         do j=1,3
5926           gradcorr(j,i)=0.0D0
5927           gradxorr(j,i)=0.0D0
5928         enddo
5929       enddo
5930       do i=nnt,nct-2
5931
5932         DO ISHIFT = 3,4
5933
5934         i1=i+ishift
5935         num_conti=num_cont(i)
5936         num_conti1=num_cont(i1)
5937         do jj=1,num_conti
5938           j=jcont(jj,i)
5939           do kk=1,num_conti1
5940             j1=jcont(kk,i1)
5941             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
5942 cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5943 cd   &                   ' ishift=',ishift
5944 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
5945 C The system gains extra energy.
5946               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
5947             endif   ! j1==j+-ishift
5948           enddo     ! kk
5949         enddo       ! jj
5950
5951         ENDDO ! ISHIFT
5952
5953       enddo         ! i
5954       return
5955       end
5956 c------------------------------------------------------------------------------
5957       double precision function esccorr(i,j,k,l,jj,kk)
5958       implicit real*8 (a-h,o-z)
5959       include 'DIMENSIONS'
5960       include 'COMMON.IOUNITS'
5961       include 'COMMON.DERIV'
5962       include 'COMMON.INTERACT'
5963       include 'COMMON.CONTACTS'
5964 #ifdef MOMENT
5965       include 'COMMON.CONTACTS.MOMENT'
5966 #endif
5967       double precision gx(3),gx1(3)
5968       logical lprn
5969       lprn=.false.
5970       eij=facont(jj,i)
5971       ekl=facont(kk,k)
5972 cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
5973 C Calculate the multi-body contribution to energy.
5974 C Calculate multi-body contributions to the gradient.
5975 cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
5976 cd   & k,l,(gacont(m,kk,k),m=1,3)
5977       do m=1,3
5978         gx(m) =ekl*gacont(m,jj,i)
5979         gx1(m)=eij*gacont(m,kk,k)
5980         gradxorr(m,i)=gradxorr(m,i)-gx(m)
5981         gradxorr(m,j)=gradxorr(m,j)+gx(m)
5982         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
5983         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
5984       enddo
5985       do m=i,j-1
5986         do ll=1,3
5987           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
5988         enddo
5989       enddo
5990       do m=k,l-1
5991         do ll=1,3
5992           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
5993         enddo
5994       enddo
5995       esccorr=-eij*ekl
5996       return
5997       end
5998 c------------------------------------------------------------------------------
5999       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6000 C This subroutine calculates multi-body contributions to hydrogen-bonding
6001       implicit real*8 (a-h,o-z)
6002       include 'DIMENSIONS'
6003       include 'COMMON.IOUNITS'
6004 #ifdef MPI
6005       include "mpif.h"
6006       parameter (max_cont=maxconts)
6007       parameter (max_dim=26)
6008       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6009       double precision zapas(max_dim,maxconts,max_fg_procs),
6010      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6011       common /przechowalnia/ zapas
6012       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6013      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6014 #endif
6015       include 'COMMON.SETUP'
6016       include 'COMMON.FFIELD'
6017       include 'COMMON.DERIV'
6018       include 'COMMON.INTERACT'
6019       include 'COMMON.CONTACTS'
6020 #ifdef MOMENT
6021       include 'COMMON.CONTACTS.MOMENT'
6022 #endif
6023       include 'COMMON.CONTROL'
6024       include 'COMMON.LOCAL'
6025       double precision gx(3),gx1(3),time00
6026       logical lprn,ldone
6027
6028 C Set lprn=.true. for debugging
6029       lprn=.false.
6030 #ifdef MPI
6031       n_corr=0
6032       n_corr1=0
6033       if (nfgtasks.le.1) goto 30
6034       if (lprn) then
6035         write (iout,'(a)') 'Contact function values before RECEIVE:'
6036         do i=nnt,nct-2
6037           write (iout,'(2i3,50(1x,i2,f5.2))')
6038      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6039      &    j=1,num_cont_hb(i))
6040         enddo
6041       endif
6042       call flush(iout)
6043       do i=1,ntask_cont_from
6044         ncont_recv(i)=0
6045       enddo
6046       do i=1,ntask_cont_to
6047         ncont_sent(i)=0
6048       enddo
6049 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6050 c     & ntask_cont_to
6051 C Make the list of contacts to send to send to other procesors
6052 c      write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6053 c      call flush(iout)
6054       do i=iturn3_start,iturn3_end
6055 c        write (iout,*) "make contact list turn3",i," num_cont",
6056 c     &    num_cont_hb(i)
6057         call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6058       enddo
6059       do i=iturn4_start,iturn4_end
6060 c        write (iout,*) "make contact list turn4",i," num_cont",
6061 c     &   num_cont_hb(i)
6062         call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6063       enddo
6064       do ii=1,nat_sent
6065         i=iat_sent(ii)
6066 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6067 c     &    num_cont_hb(i)
6068         do j=1,num_cont_hb(i)
6069         do k=1,4
6070           jjc=jcont_hb(j,i)
6071           iproc=iint_sent_local(k,jjc,ii)
6072 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6073           if (iproc.gt.0) then
6074             ncont_sent(iproc)=ncont_sent(iproc)+1
6075             nn=ncont_sent(iproc)
6076             zapas(1,nn,iproc)=i
6077             zapas(2,nn,iproc)=jjc
6078             zapas(3,nn,iproc)=facont_hb(j,i)
6079             zapas(4,nn,iproc)=ees0p(j,i)
6080             zapas(5,nn,iproc)=ees0m(j,i)
6081             zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6082             zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6083             zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6084             zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6085             zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6086             zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6087             zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6088             zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6089             zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6090             zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6091             zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6092             zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6093             zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6094             zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6095             zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6096             zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6097             zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6098             zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6099             zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6100             zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6101             zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6102           endif
6103         enddo
6104         enddo
6105       enddo
6106       if (lprn) then
6107       write (iout,*)
6108      &  "Numbers of contacts to be sent to other processors",
6109      &  (ncont_sent(i),i=1,ntask_cont_to)
6110       write (iout,*) "Contacts sent"
6111       do ii=1,ntask_cont_to
6112         nn=ncont_sent(ii)
6113         iproc=itask_cont_to(ii)
6114         write (iout,*) nn," contacts to processor",iproc,
6115      &   " of CONT_TO_COMM group"
6116         do i=1,nn
6117           write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6118         enddo
6119       enddo
6120       call flush(iout)
6121       endif
6122       CorrelType=477
6123       CorrelID=fg_rank+1
6124       CorrelType1=478
6125       CorrelID1=nfgtasks+fg_rank+1
6126       ireq=0
6127 C Receive the numbers of needed contacts from other processors
6128       do ii=1,ntask_cont_from
6129         iproc=itask_cont_from(ii)
6130         ireq=ireq+1
6131         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6132      &    FG_COMM,req(ireq),IERR)
6133       enddo
6134 c      write (iout,*) "IRECV ended"
6135 c      call flush(iout)
6136 C Send the number of contacts needed by other processors
6137       do ii=1,ntask_cont_to
6138         iproc=itask_cont_to(ii)
6139         ireq=ireq+1
6140         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6141      &    FG_COMM,req(ireq),IERR)
6142       enddo
6143 c      write (iout,*) "ISEND ended"
6144 c      write (iout,*) "number of requests (nn)",ireq
6145       call flush(iout)
6146       if (ireq.gt.0)
6147      &  call MPI_Waitall(ireq,req,status_array,ierr)
6148 c      write (iout,*)
6149 c     &  "Numbers of contacts to be received from other processors",
6150 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6151 c      call flush(iout)
6152 C Receive contacts
6153       ireq=0
6154       do ii=1,ntask_cont_from
6155         iproc=itask_cont_from(ii)
6156         nn=ncont_recv(ii)
6157 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6158 c     &   " of CONT_TO_COMM group"
6159         call flush(iout)
6160         if (nn.gt.0) then
6161           ireq=ireq+1
6162           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6163      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6164 c          write (iout,*) "ireq,req",ireq,req(ireq)
6165         endif
6166       enddo
6167 C Send the contacts to processors that need them
6168       do ii=1,ntask_cont_to
6169         iproc=itask_cont_to(ii)
6170         nn=ncont_sent(ii)
6171 c        write (iout,*) nn," contacts to processor",iproc,
6172 c     &   " of CONT_TO_COMM group"
6173         if (nn.gt.0) then
6174           ireq=ireq+1
6175           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6176      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6177 c          write (iout,*) "ireq,req",ireq,req(ireq)
6178 c          do i=1,nn
6179 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6180 c          enddo
6181         endif
6182       enddo
6183 c      write (iout,*) "number of requests (contacts)",ireq
6184 c      write (iout,*) "req",(req(i),i=1,4)
6185 c      call flush(iout)
6186       if (ireq.gt.0)
6187      & call MPI_Waitall(ireq,req,status_array,ierr)
6188       do iii=1,ntask_cont_from
6189         iproc=itask_cont_from(iii)
6190         nn=ncont_recv(iii)
6191         if (lprn) then
6192         write (iout,*) "Received",nn," contacts from processor",iproc,
6193      &   " of CONT_FROM_COMM group"
6194         call flush(iout)
6195         do i=1,nn
6196           write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6197         enddo
6198         call flush(iout)
6199         endif
6200         do i=1,nn
6201           ii=zapas_recv(1,i,iii)
6202 c Flag the received contacts to prevent double-counting
6203           jj=-zapas_recv(2,i,iii)
6204 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6205 c          call flush(iout)
6206           nnn=num_cont_hb(ii)+1
6207           num_cont_hb(ii)=nnn
6208           jcont_hb(nnn,ii)=jj
6209           facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6210           ees0p(nnn,ii)=zapas_recv(4,i,iii)
6211           ees0m(nnn,ii)=zapas_recv(5,i,iii)
6212           gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6213           gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6214           gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6215           gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6216           gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6217           gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6218           gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6219           gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6220           gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6221           gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6222           gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6223           gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6224           gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6225           gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6226           gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6227           gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6228           gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6229           gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6230           gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6231           gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6232           gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6233         enddo
6234       enddo
6235       call flush(iout)
6236       if (lprn) then
6237         write (iout,'(a)') 'Contact function values after receive:'
6238         do i=nnt,nct-2
6239           write (iout,'(2i3,50(1x,i3,f5.2))')
6240      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6241      &    j=1,num_cont_hb(i))
6242         enddo
6243         call flush(iout)
6244       endif
6245    30 continue
6246 #endif
6247       if (lprn) then
6248         write (iout,'(a)') 'Contact function values:'
6249         do i=nnt,nct-2
6250           write (iout,'(2i3,50(1x,i3,f5.2))')
6251      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6252      &    j=1,num_cont_hb(i))
6253         enddo
6254       endif
6255       ecorr=0.0D0
6256 C Remove the loop below after debugging !!!
6257       do i=nnt,nct
6258         do j=1,3
6259           gradcorr(j,i)=0.0D0
6260           gradxorr(j,i)=0.0D0
6261         enddo
6262       enddo
6263 C Calculate the local-electrostatic correlation terms
6264       do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6265         i1=i+1
6266         num_conti=num_cont_hb(i)
6267         num_conti1=num_cont_hb(i+1)
6268         do jj=1,num_conti
6269           j=jcont_hb(jj,i)
6270           jp=iabs(j)
6271           do kk=1,num_conti1
6272             j1=jcont_hb(kk,i1)
6273             jp1=iabs(j1)
6274 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6275 c     &         ' jj=',jj,' kk=',kk
6276             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6277      &          .or. j.lt.0 .and. j1.gt.0) .and.
6278      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6279 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6280 C The system gains extra energy.
6281               ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6282               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6283      &            'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6284               n_corr=n_corr+1
6285             else if (j1.eq.j) then
6286 C Contacts I-J and I-(J+1) occur simultaneously.
6287 C The system loses extra energy.
6288 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6289             endif
6290           enddo ! kk
6291           do kk=1,num_conti
6292             j1=jcont_hb(kk,i)
6293 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6294 c    &         ' jj=',jj,' kk=',kk
6295             if (j1.eq.j+1) then
6296 C Contacts I-J and (I+1)-J occur simultaneously.
6297 C The system loses extra energy.
6298 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6299             endif ! j1==j+1
6300           enddo ! kk
6301         enddo ! jj
6302       enddo ! i
6303       return
6304       end
6305 c------------------------------------------------------------------------------
6306       subroutine add_hb_contact(ii,jj,itask)
6307       implicit real*8 (a-h,o-z)
6308       include "DIMENSIONS"
6309       include "COMMON.IOUNITS"
6310       integer max_cont
6311       integer max_dim
6312       parameter (max_cont=maxconts)
6313       parameter (max_dim=26)
6314       include "COMMON.CONTACTS"
6315 #ifdef MOMENT
6316       include 'COMMON.CONTACTS.MOMENT'
6317 #endif
6318       double precision zapas(max_dim,maxconts,max_fg_procs),
6319      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6320       common /przechowalnia/ zapas
6321       integer i,j,ii,jj,iproc,itask(4),nn
6322 c      write (iout,*) "itask",itask
6323       do i=1,2
6324         iproc=itask(i)
6325         if (iproc.gt.0) then
6326           do j=1,num_cont_hb(ii)
6327             jjc=jcont_hb(j,ii)
6328 c            write (iout,*) "i",ii," j",jj," jjc",jjc
6329             if (jjc.eq.jj) then
6330               ncont_sent(iproc)=ncont_sent(iproc)+1
6331               nn=ncont_sent(iproc)
6332               zapas(1,nn,iproc)=ii
6333               zapas(2,nn,iproc)=jjc
6334               zapas(3,nn,iproc)=facont_hb(j,ii)
6335               zapas(4,nn,iproc)=ees0p(j,ii)
6336               zapas(5,nn,iproc)=ees0m(j,ii)
6337               zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6338               zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6339               zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6340               zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6341               zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6342               zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6343               zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6344               zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6345               zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6346               zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6347               zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6348               zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6349               zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6350               zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6351               zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6352               zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6353               zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6354               zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6355               zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6356               zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6357               zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6358               exit
6359             endif
6360           enddo
6361         endif
6362       enddo
6363       return
6364       end
6365 c------------------------------------------------------------------------------
6366       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6367      &  n_corr1)
6368 C This subroutine calculates multi-body contributions to hydrogen-bonding
6369       implicit real*8 (a-h,o-z)
6370       include 'DIMENSIONS'
6371       include 'COMMON.IOUNITS'
6372 #ifdef MPI
6373       include "mpif.h"
6374       parameter (max_cont=maxconts)
6375       parameter (max_dim=70)
6376       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6377       double precision zapas(max_dim,maxconts,max_fg_procs),
6378      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6379       common /przechowalnia/ zapas
6380       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6381      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6382 #endif
6383       include 'COMMON.SETUP'
6384       include 'COMMON.FFIELD'
6385       include 'COMMON.DERIV'
6386       include 'COMMON.LOCAL'
6387       include 'COMMON.INTERACT'
6388       include 'COMMON.CONTACTS'
6389 #ifdef MOMENT
6390       include 'COMMON.CONTACTS.MOMENT'
6391 #endif
6392       include 'COMMON.CHAIN'
6393       include 'COMMON.CONTROL'
6394       double precision gx(3),gx1(3)
6395       integer num_cont_hb_old(maxres)
6396       logical lprn,ldone
6397       double precision eello4,eello5,eelo6,eello_turn6
6398       external eello4,eello5,eello6,eello_turn6
6399 C Set lprn=.true. for debugging
6400       lprn=.false.
6401       eturn6=0.0d0
6402 #ifdef MPI
6403       do i=1,nres
6404         num_cont_hb_old(i)=num_cont_hb(i)
6405       enddo
6406       n_corr=0
6407       n_corr1=0
6408       if (nfgtasks.le.1) goto 30
6409       if (lprn) then
6410         write (iout,'(a)') 'Contact function values before RECEIVE:'
6411         do i=nnt,nct-2
6412           write (iout,'(2i3,50(1x,i2,f5.2))')
6413      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6414      &    j=1,num_cont_hb(i))
6415         enddo
6416       endif
6417       call flush(iout)
6418       do i=1,ntask_cont_from
6419         ncont_recv(i)=0
6420       enddo
6421       do i=1,ntask_cont_to
6422         ncont_sent(i)=0
6423       enddo
6424 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6425 c     & ntask_cont_to
6426 C Make the list of contacts to send to send to other procesors
6427       do i=iturn3_start,iturn3_end
6428 c        write (iout,*) "make contact list turn3",i," num_cont",
6429 c     &    num_cont_hb(i)
6430         call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6431       enddo
6432       do i=iturn4_start,iturn4_end
6433 c        write (iout,*) "make contact list turn4",i," num_cont",
6434 c     &   num_cont_hb(i)
6435         call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6436       enddo
6437       do ii=1,nat_sent
6438         i=iat_sent(ii)
6439 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6440 c     &    num_cont_hb(i)
6441         do j=1,num_cont_hb(i)
6442         do k=1,4
6443           jjc=jcont_hb(j,i)
6444           iproc=iint_sent_local(k,jjc,ii)
6445 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6446           if (iproc.ne.0) then
6447             ncont_sent(iproc)=ncont_sent(iproc)+1
6448             nn=ncont_sent(iproc)
6449             zapas(1,nn,iproc)=i
6450             zapas(2,nn,iproc)=jjc
6451             zapas(3,nn,iproc)=d_cont(j,i)
6452             ind=3
6453             do kk=1,3
6454               ind=ind+1
6455               zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6456             enddo
6457             do kk=1,2
6458               do ll=1,2
6459                 ind=ind+1
6460                 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6461               enddo
6462             enddo
6463             do jj=1,5
6464               do kk=1,3
6465                 do ll=1,2
6466                   do mm=1,2
6467                     ind=ind+1
6468                     zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6469                   enddo
6470                 enddo
6471               enddo
6472             enddo
6473           endif
6474         enddo
6475         enddo
6476       enddo
6477       if (lprn) then
6478       write (iout,*)
6479      &  "Numbers of contacts to be sent to other processors",
6480      &  (ncont_sent(i),i=1,ntask_cont_to)
6481       write (iout,*) "Contacts sent"
6482       do ii=1,ntask_cont_to
6483         nn=ncont_sent(ii)
6484         iproc=itask_cont_to(ii)
6485         write (iout,*) nn," contacts to processor",iproc,
6486      &   " of CONT_TO_COMM group"
6487         do i=1,nn
6488           write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6489         enddo
6490       enddo
6491       call flush(iout)
6492       endif
6493       CorrelType=477
6494       CorrelID=fg_rank+1
6495       CorrelType1=478
6496       CorrelID1=nfgtasks+fg_rank+1
6497       ireq=0
6498 C Receive the numbers of needed contacts from other processors
6499       do ii=1,ntask_cont_from
6500         iproc=itask_cont_from(ii)
6501         ireq=ireq+1
6502         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6503      &    FG_COMM,req(ireq),IERR)
6504       enddo
6505 c      write (iout,*) "IRECV ended"
6506 c      call flush(iout)
6507 C Send the number of contacts needed by other processors
6508       do ii=1,ntask_cont_to
6509         iproc=itask_cont_to(ii)
6510         ireq=ireq+1
6511         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6512      &    FG_COMM,req(ireq),IERR)
6513       enddo
6514 c      write (iout,*) "ISEND ended"
6515 c      write (iout,*) "number of requests (nn)",ireq
6516       call flush(iout)
6517       if (ireq.gt.0)
6518      &  call MPI_Waitall(ireq,req,status_array,ierr)
6519 c      write (iout,*)
6520 c     &  "Numbers of contacts to be received from other processors",
6521 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6522 c      call flush(iout)
6523 C Receive contacts
6524       ireq=0
6525       do ii=1,ntask_cont_from
6526         iproc=itask_cont_from(ii)
6527         nn=ncont_recv(ii)
6528 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6529 c     &   " of CONT_TO_COMM group"
6530         call flush(iout)
6531         if (nn.gt.0) then
6532           ireq=ireq+1
6533           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6534      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6535 c          write (iout,*) "ireq,req",ireq,req(ireq)
6536         endif
6537       enddo
6538 C Send the contacts to processors that need them
6539       do ii=1,ntask_cont_to
6540         iproc=itask_cont_to(ii)
6541         nn=ncont_sent(ii)
6542 c        write (iout,*) nn," contacts to processor",iproc,
6543 c     &   " of CONT_TO_COMM group"
6544         if (nn.gt.0) then
6545           ireq=ireq+1
6546           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6547      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6548 c          write (iout,*) "ireq,req",ireq,req(ireq)
6549 c          do i=1,nn
6550 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6551 c          enddo
6552         endif
6553       enddo
6554 c      write (iout,*) "number of requests (contacts)",ireq
6555 c      write (iout,*) "req",(req(i),i=1,4)
6556 c      call flush(iout)
6557       if (ireq.gt.0)
6558      & call MPI_Waitall(ireq,req,status_array,ierr)
6559       do iii=1,ntask_cont_from
6560         iproc=itask_cont_from(iii)
6561         nn=ncont_recv(iii)
6562         if (lprn) then
6563         write (iout,*) "Received",nn," contacts from processor",iproc,
6564      &   " of CONT_FROM_COMM group"
6565         call flush(iout)
6566         do i=1,nn
6567           write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6568         enddo
6569         call flush(iout)
6570         endif
6571         do i=1,nn
6572           ii=zapas_recv(1,i,iii)
6573 c Flag the received contacts to prevent double-counting
6574           jj=-zapas_recv(2,i,iii)
6575 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6576 c          call flush(iout)
6577           nnn=num_cont_hb(ii)+1
6578           num_cont_hb(ii)=nnn
6579           jcont_hb(nnn,ii)=jj
6580           d_cont(nnn,ii)=zapas_recv(3,i,iii)
6581           ind=3
6582           do kk=1,3
6583             ind=ind+1
6584             grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6585           enddo
6586           do kk=1,2
6587             do ll=1,2
6588               ind=ind+1
6589               a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6590             enddo
6591           enddo
6592           do jj=1,5
6593             do kk=1,3
6594               do ll=1,2
6595                 do mm=1,2
6596                   ind=ind+1
6597                   a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6598                 enddo
6599               enddo
6600             enddo
6601           enddo
6602         enddo
6603       enddo
6604       call flush(iout)
6605       if (lprn) then
6606         write (iout,'(a)') 'Contact function values after receive:'
6607         do i=nnt,nct-2
6608           write (iout,'(2i3,50(1x,i3,5f6.3))')
6609      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6610      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6611         enddo
6612         call flush(iout)
6613       endif
6614    30 continue
6615 #endif
6616       if (lprn) then
6617         write (iout,'(a)') 'Contact function values:'
6618         do i=nnt,nct-2
6619           write (iout,'(2i3,50(1x,i2,5f6.3))')
6620      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6621      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6622         enddo
6623       endif
6624       ecorr=0.0D0
6625       ecorr5=0.0d0
6626       ecorr6=0.0d0
6627 C Remove the loop below after debugging !!!
6628       do i=nnt,nct
6629         do j=1,3
6630           gradcorr(j,i)=0.0D0
6631           gradxorr(j,i)=0.0D0
6632         enddo
6633       enddo
6634 C Calculate the dipole-dipole interaction energies
6635       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6636       do i=iatel_s,iatel_e+1
6637         num_conti=num_cont_hb(i)
6638         do jj=1,num_conti
6639           j=jcont_hb(jj,i)
6640 #ifdef MOMENT
6641           call dipole(i,j,jj)
6642 #endif
6643         enddo
6644       enddo
6645       endif
6646 C Calculate the local-electrostatic correlation terms
6647 c                write (iout,*) "gradcorr5 in eello5 before loop"
6648 c                do iii=1,nres
6649 c                  write (iout,'(i5,3f10.5)')
6650 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6651 c                enddo
6652       do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6653 c        write (iout,*) "corr loop i",i
6654         i1=i+1
6655         num_conti=num_cont_hb(i)
6656         num_conti1=num_cont_hb(i+1)
6657         do jj=1,num_conti
6658           j=jcont_hb(jj,i)
6659           jp=iabs(j)
6660           do kk=1,num_conti1
6661             j1=jcont_hb(kk,i1)
6662             jp1=iabs(j1)
6663 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6664 c     &         ' jj=',jj,' kk=',kk
6665 c            if (j1.eq.j+1 .or. j1.eq.j-1) then
6666             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6667      &          .or. j.lt.0 .and. j1.gt.0) .and.
6668      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6669 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6670 C The system gains extra energy.
6671               n_corr=n_corr+1
6672               sqd1=dsqrt(d_cont(jj,i))
6673               sqd2=dsqrt(d_cont(kk,i1))
6674               sred_geom = sqd1*sqd2
6675               IF (sred_geom.lt.cutoff_corr) THEN
6676                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6677      &            ekont,fprimcont)
6678 cd               write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6679 cd     &         ' jj=',jj,' kk=',kk
6680                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6681                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6682                 do l=1,3
6683                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6684                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6685                 enddo
6686                 n_corr1=n_corr1+1
6687 cd               write (iout,*) 'sred_geom=',sred_geom,
6688 cd     &          ' ekont=',ekont,' fprim=',fprimcont,
6689 cd     &          ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6690 cd               write (iout,*) "g_contij",g_contij
6691 cd               write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6692 cd               write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6693                 call calc_eello(i,jp,i+1,jp1,jj,kk)
6694                 if (wcorr4.gt.0.0d0)
6695      &            ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6696                   if (energy_dec.and.wcorr4.gt.0.0d0)
6697      1                 write (iout,'(a6,4i5,0pf7.3)')
6698      2                'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6699 c                write (iout,*) "gradcorr5 before eello5"
6700 c                do iii=1,nres
6701 c                  write (iout,'(i5,3f10.5)')
6702 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6703 c                enddo
6704                 if (wcorr5.gt.0.0d0)
6705      &            ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6706 c                write (iout,*) "gradcorr5 after eello5"
6707 c                do iii=1,nres
6708 c                  write (iout,'(i5,3f10.5)')
6709 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6710 c                enddo
6711                   if (energy_dec.and.wcorr5.gt.0.0d0)
6712      1                 write (iout,'(a6,4i5,0pf7.3)')
6713      2                'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6714 cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6715 cd                write(2,*)'ijkl',i,jp,i+1,jp1
6716                 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6717      &               .or. wturn6.eq.0.0d0))then
6718 cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6719                   ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6720                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6721      1                'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6722 cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6723 cd     &            'ecorr6=',ecorr6
6724 cd                write (iout,'(4e15.5)') sred_geom,
6725 cd     &          dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6726 cd     &          dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6727 cd     &          dabs(eello6(i,jp,i+1,jp1,jj,kk))
6728                 else if (wturn6.gt.0.0d0
6729      &            .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6730 cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6731                   eturn6=eturn6+eello_turn6(i,jj,kk)
6732                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6733      1                 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6734 cd                  write (2,*) 'multibody_eello:eturn6',eturn6
6735                 endif
6736               ENDIF
6737 1111          continue
6738             endif
6739           enddo ! kk
6740         enddo ! jj
6741       enddo ! i
6742       do i=1,nres
6743         num_cont_hb(i)=num_cont_hb_old(i)
6744       enddo
6745 c                write (iout,*) "gradcorr5 in eello5"
6746 c                do iii=1,nres
6747 c                  write (iout,'(i5,3f10.5)')
6748 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6749 c                enddo
6750       return
6751       end
6752 c------------------------------------------------------------------------------
6753       subroutine add_hb_contact_eello(ii,jj,itask)
6754       implicit real*8 (a-h,o-z)
6755       include "DIMENSIONS"
6756       include "COMMON.IOUNITS"
6757       integer max_cont
6758       integer max_dim
6759       parameter (max_cont=maxconts)
6760       parameter (max_dim=70)
6761       include "COMMON.CONTACTS"
6762 #ifdef MOMENT
6763       include 'COMMON.CONTACTS.MOMENT'
6764 #endif
6765       double precision zapas(max_dim,maxconts,max_fg_procs),
6766      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6767       common /przechowalnia/ zapas
6768       integer i,j,ii,jj,iproc,itask(4),nn
6769 c      write (iout,*) "itask",itask
6770       do i=1,2
6771         iproc=itask(i)
6772         if (iproc.gt.0) then
6773           do j=1,num_cont_hb(ii)
6774             jjc=jcont_hb(j,ii)
6775 c            write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6776             if (jjc.eq.jj) then
6777               ncont_sent(iproc)=ncont_sent(iproc)+1
6778               nn=ncont_sent(iproc)
6779               zapas(1,nn,iproc)=ii
6780               zapas(2,nn,iproc)=jjc
6781               zapas(3,nn,iproc)=d_cont(j,ii)
6782               ind=3
6783               do kk=1,3
6784                 ind=ind+1
6785                 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6786               enddo
6787               do kk=1,2
6788                 do ll=1,2
6789                   ind=ind+1
6790                   zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6791                 enddo
6792               enddo
6793               do jj=1,5
6794                 do kk=1,3
6795                   do ll=1,2
6796                     do mm=1,2
6797                       ind=ind+1
6798                       zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6799                     enddo
6800                   enddo
6801                 enddo
6802               enddo
6803               exit
6804             endif
6805           enddo
6806         endif
6807       enddo
6808       return
6809       end
6810 c------------------------------------------------------------------------------
6811       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6812       implicit real*8 (a-h,o-z)
6813       include 'DIMENSIONS'
6814       include 'COMMON.IOUNITS'
6815       include 'COMMON.DERIV'
6816       include 'COMMON.INTERACT'
6817       include 'COMMON.CONTACTS'
6818 #ifdef MOMENT
6819       include 'COMMON.CONTACTS.MOMENT'
6820 #endif
6821       double precision gx(3),gx1(3)
6822       logical lprn
6823       lprn=.false.
6824       eij=facont_hb(jj,i)
6825       ekl=facont_hb(kk,k)
6826       ees0pij=ees0p(jj,i)
6827       ees0pkl=ees0p(kk,k)
6828       ees0mij=ees0m(jj,i)
6829       ees0mkl=ees0m(kk,k)
6830       ekont=eij*ekl
6831       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6832 cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6833 C Following 4 lines for diagnostics.
6834 cd    ees0pkl=0.0D0
6835 cd    ees0pij=1.0D0
6836 cd    ees0mkl=0.0D0
6837 cd    ees0mij=1.0D0
6838 c      write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6839 c     & 'Contacts ',i,j,
6840 c     & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6841 c     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6842 c     & 'gradcorr_long'
6843 C Calculate the multi-body contribution to energy.
6844 c      ecorr=ecorr+ekont*ees
6845 C Calculate multi-body contributions to the gradient.
6846       coeffpees0pij=coeffp*ees0pij
6847       coeffmees0mij=coeffm*ees0mij
6848       coeffpees0pkl=coeffp*ees0pkl
6849       coeffmees0mkl=coeffm*ees0mkl
6850       do ll=1,3
6851 cgrad        ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6852         gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6853      &  -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6854      &  coeffmees0mkl*gacontm_hb1(ll,jj,i))
6855         gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6856      &  -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6857      &  coeffmees0mkl*gacontm_hb2(ll,jj,i))
6858 cgrad        ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6859         gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6860      &  -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6861      &  coeffmees0mij*gacontm_hb1(ll,kk,k))
6862         gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6863      &  -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6864      &  coeffmees0mij*gacontm_hb2(ll,kk,k))
6865         gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6866      &     ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6867      &     coeffmees0mkl*gacontm_hb3(ll,jj,i))
6868         gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6869         gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6870         gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6871      &     ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6872      &     coeffmees0mij*gacontm_hb3(ll,kk,k))
6873         gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6874         gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6875 c        write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6876       enddo
6877 c      write (iout,*)
6878 cgrad      do m=i+1,j-1
6879 cgrad        do ll=1,3
6880 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6881 cgrad     &     ees*ekl*gacont_hbr(ll,jj,i)-
6882 cgrad     &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6883 cgrad     &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6884 cgrad        enddo
6885 cgrad      enddo
6886 cgrad      do m=k+1,l-1
6887 cgrad        do ll=1,3
6888 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6889 cgrad     &     ees*eij*gacont_hbr(ll,kk,k)-
6890 cgrad     &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6891 cgrad     &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6892 cgrad        enddo
6893 cgrad      enddo
6894 c      write (iout,*) "ehbcorr",ekont*ees
6895       ehbcorr=ekont*ees
6896       return
6897       end
6898 #ifdef MOMENT
6899 C---------------------------------------------------------------------------
6900       subroutine dipole(i,j,jj)
6901       implicit real*8 (a-h,o-z)
6902       include 'DIMENSIONS'
6903       include 'COMMON.IOUNITS'
6904       include 'COMMON.CHAIN'
6905       include 'COMMON.FFIELD'
6906       include 'COMMON.DERIV'
6907       include 'COMMON.INTERACT'
6908       include 'COMMON.CONTACTS'
6909 #ifdef MOMENT
6910       include 'COMMON.CONTACTS.MOMENT'
6911 #endif
6912       include 'COMMON.TORSION'
6913       include 'COMMON.VAR'
6914       include 'COMMON.GEO'
6915       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
6916      &  auxmat(2,2)
6917       iti1 = itortyp(itype(i+1))
6918       if (j.lt.nres-1) then
6919         itj1 = itortyp(itype(j+1))
6920       else
6921         itj1=ntortyp+1
6922       endif
6923       do iii=1,2
6924         dipi(iii,1)=Ub2(iii,i)
6925         dipderi(iii)=Ub2der(iii,i)
6926         dipi(iii,2)=b1(iii,iti1)
6927         dipj(iii,1)=Ub2(iii,j)
6928         dipderj(iii)=Ub2der(iii,j)
6929         dipj(iii,2)=b1(iii,itj1)
6930       enddo
6931       kkk=0
6932       do iii=1,2
6933         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
6934         do jjj=1,2
6935           kkk=kkk+1
6936           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6937         enddo
6938       enddo
6939       do kkk=1,5
6940         do lll=1,3
6941           mmm=0
6942           do iii=1,2
6943             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
6944      &        auxvec(1))
6945             do jjj=1,2
6946               mmm=mmm+1
6947               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6948             enddo
6949           enddo
6950         enddo
6951       enddo
6952       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
6953       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
6954       do iii=1,2
6955         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
6956       enddo
6957       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
6958       do iii=1,2
6959         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
6960       enddo
6961       return
6962       end
6963 #endif
6964 C---------------------------------------------------------------------------
6965       subroutine calc_eello(i,j,k,l,jj,kk)
6966 C
6967 C This subroutine computes matrices and vectors needed to calculate
6968 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
6969 C
6970       implicit real*8 (a-h,o-z)
6971       include 'DIMENSIONS'
6972       include 'COMMON.IOUNITS'
6973       include 'COMMON.CHAIN'
6974       include 'COMMON.DERIV'
6975       include 'COMMON.INTERACT'
6976       include 'COMMON.CONTACTS'
6977 #ifdef MOMENT
6978       include 'COMMON.CONTACTS.MOMENT'
6979 #endif
6980       include 'COMMON.TORSION'
6981       include 'COMMON.VAR'
6982       include 'COMMON.GEO'
6983       include 'COMMON.FFIELD'
6984       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
6985      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
6986       logical lprn
6987       common /kutas/ lprn
6988 cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
6989 cd     & ' jj=',jj,' kk=',kk
6990 cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
6991 cd      write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
6992 cd      write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
6993       do iii=1,2
6994         do jjj=1,2
6995           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
6996           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
6997         enddo
6998       enddo
6999       call transpose2(aa1(1,1),aa1t(1,1))
7000       call transpose2(aa2(1,1),aa2t(1,1))
7001       do kkk=1,5
7002         do lll=1,3
7003           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7004      &      aa1tder(1,1,lll,kkk))
7005           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7006      &      aa2tder(1,1,lll,kkk))
7007         enddo
7008       enddo
7009       if (l.eq.j+1) then
7010 C parallel orientation of the two CA-CA-CA frames.
7011         if (i.gt.1) then
7012           iti=itortyp(itype(i))
7013         else
7014           iti=ntortyp+1
7015         endif
7016         itk1=itortyp(itype(k+1))
7017         itj=itortyp(itype(j))
7018         if (l.lt.nres-1) then
7019           itl1=itortyp(itype(l+1))
7020         else
7021           itl1=ntortyp+1
7022         endif
7023 C A1 kernel(j+1) A2T
7024 cd        do iii=1,2
7025 cd          write (iout,'(3f10.5,5x,3f10.5)')
7026 cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7027 cd        enddo
7028         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7029      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7030      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7031 C Following matrices are needed only for 6-th order cumulants
7032         IF (wcorr6.gt.0.0d0) THEN
7033         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7034      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7035      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7036         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7037      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7038      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7039      &   ADtEAderx(1,1,1,1,1,1))
7040         lprn=.false.
7041         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7042      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7043      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7044      &   ADtEA1derx(1,1,1,1,1,1))
7045         ENDIF
7046 C End 6-th order cumulants
7047 cd        lprn=.false.
7048 cd        if (lprn) then
7049 cd        write (2,*) 'In calc_eello6'
7050 cd        do iii=1,2
7051 cd          write (2,*) 'iii=',iii
7052 cd          do kkk=1,5
7053 cd            write (2,*) 'kkk=',kkk
7054 cd            do jjj=1,2
7055 cd              write (2,'(3(2f10.5),5x)')
7056 cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7057 cd            enddo
7058 cd          enddo
7059 cd        enddo
7060 cd        endif
7061         call transpose2(EUgder(1,1,k),auxmat(1,1))
7062         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7063         call transpose2(EUg(1,1,k),auxmat(1,1))
7064         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7065         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7066         do iii=1,2
7067           do kkk=1,5
7068             do lll=1,3
7069               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7070      &          EAEAderx(1,1,lll,kkk,iii,1))
7071             enddo
7072           enddo
7073         enddo
7074 C A1T kernel(i+1) A2
7075         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7076      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7077      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7078 C Following matrices are needed only for 6-th order cumulants
7079         IF (wcorr6.gt.0.0d0) THEN
7080         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7081      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,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(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7084      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,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(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7088      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,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,l),auxmat(1,1))
7094         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7095         call transpose2(EUg(1,1,l),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) THEN
7111         call transpose2(AEA(1,1,1),auxmat(1,1))
7112         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7113         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7114         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7115         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7116         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7117         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7118         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7119         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7120         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7121         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7122         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7123         call transpose2(AEA(1,1,2),auxmat(1,1))
7124         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7125         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7126         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7127         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7128         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7129         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7130         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7131         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7132         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7133         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7134         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7135 C Calculate the Cartesian derivatives of the vectors.
7136         do iii=1,2
7137           do kkk=1,5
7138             do lll=1,3
7139               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7140               call matvec2(auxmat(1,1),b1(1,iti),
7141      &          AEAb1derx(1,lll,kkk,iii,1,1))
7142               call matvec2(auxmat(1,1),Ub2(1,i),
7143      &          AEAb2derx(1,lll,kkk,iii,1,1))
7144               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7145      &          AEAb1derx(1,lll,kkk,iii,2,1))
7146               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7147      &          AEAb2derx(1,lll,kkk,iii,2,1))
7148               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7149               call matvec2(auxmat(1,1),b1(1,itj),
7150      &          AEAb1derx(1,lll,kkk,iii,1,2))
7151               call matvec2(auxmat(1,1),Ub2(1,j),
7152      &          AEAb2derx(1,lll,kkk,iii,1,2))
7153               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7154      &          AEAb1derx(1,lll,kkk,iii,2,2))
7155               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7156      &          AEAb2derx(1,lll,kkk,iii,2,2))
7157             enddo
7158           enddo
7159         enddo
7160         ENDIF
7161 C End vectors
7162       else
7163 C Antiparallel orientation of the two CA-CA-CA frames.
7164         if (i.gt.1) then
7165           iti=itortyp(itype(i))
7166         else
7167           iti=ntortyp+1
7168         endif
7169         itk1=itortyp(itype(k+1))
7170         itl=itortyp(itype(l))
7171         itj=itortyp(itype(j))
7172         if (j.lt.nres-1) then
7173           itj1=itortyp(itype(j+1))
7174         else
7175           itj1=ntortyp+1
7176         endif
7177 C A2 kernel(j-1)T A1T
7178         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7179      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7180      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7181 C Following matrices are needed only for 6-th order cumulants
7182         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7183      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7184         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7185      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7186      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7187         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7188      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7189      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7190      &   ADtEAderx(1,1,1,1,1,1))
7191         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7192      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7193      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7194      &   ADtEA1derx(1,1,1,1,1,1))
7195         ENDIF
7196 C End 6-th order cumulants
7197         call transpose2(EUgder(1,1,k),auxmat(1,1))
7198         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7199         call transpose2(EUg(1,1,k),auxmat(1,1))
7200         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7201         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7202         do iii=1,2
7203           do kkk=1,5
7204             do lll=1,3
7205               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7206      &          EAEAderx(1,1,lll,kkk,iii,1))
7207             enddo
7208           enddo
7209         enddo
7210 C A2T kernel(i+1)T A1
7211         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7212      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7213      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7214 C Following matrices are needed only for 6-th order cumulants
7215         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7216      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7217         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7218      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7219      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7220         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7221      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7222      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7223      &   ADtEAderx(1,1,1,1,1,2))
7224         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7225      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7226      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7227      &   ADtEA1derx(1,1,1,1,1,2))
7228         ENDIF
7229 C End 6-th order cumulants
7230         call transpose2(EUgder(1,1,j),auxmat(1,1))
7231         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7232         call transpose2(EUg(1,1,j),auxmat(1,1))
7233         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7234         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7235         do iii=1,2
7236           do kkk=1,5
7237             do lll=1,3
7238               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7239      &          EAEAderx(1,1,lll,kkk,iii,2))
7240             enddo
7241           enddo
7242         enddo
7243 C AEAb1 and AEAb2
7244 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7245 C They are needed only when the fifth- or the sixth-order cumulants are
7246 C indluded.
7247         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7248      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7249         call transpose2(AEA(1,1,1),auxmat(1,1))
7250         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7251         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7252         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7253         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7254         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7255         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7256         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7257         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7258         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7259         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7260         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7261         call transpose2(AEA(1,1,2),auxmat(1,1))
7262         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7263         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7264         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7265         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7266         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7267         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7268         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7269         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7270         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7271         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7272         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7273 C Calculate the Cartesian derivatives of the vectors.
7274         do iii=1,2
7275           do kkk=1,5
7276             do lll=1,3
7277               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7278               call matvec2(auxmat(1,1),b1(1,iti),
7279      &          AEAb1derx(1,lll,kkk,iii,1,1))
7280               call matvec2(auxmat(1,1),Ub2(1,i),
7281      &          AEAb2derx(1,lll,kkk,iii,1,1))
7282               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7283      &          AEAb1derx(1,lll,kkk,iii,2,1))
7284               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7285      &          AEAb2derx(1,lll,kkk,iii,2,1))
7286               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7287               call matvec2(auxmat(1,1),b1(1,itl),
7288      &          AEAb1derx(1,lll,kkk,iii,1,2))
7289               call matvec2(auxmat(1,1),Ub2(1,l),
7290      &          AEAb2derx(1,lll,kkk,iii,1,2))
7291               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7292      &          AEAb1derx(1,lll,kkk,iii,2,2))
7293               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7294      &          AEAb2derx(1,lll,kkk,iii,2,2))
7295             enddo
7296           enddo
7297         enddo
7298         ENDIF
7299 C End vectors
7300       endif
7301       return
7302       end
7303 C---------------------------------------------------------------------------
7304       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7305      &  KK,KKderg,AKA,AKAderg,AKAderx)
7306       implicit none
7307       integer nderg
7308       logical transp
7309       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7310      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7311      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7312       integer iii,kkk,lll
7313       integer jjj,mmm
7314       logical lprn
7315       common /kutas/ lprn
7316       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7317       do iii=1,nderg
7318         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7319      &    AKAderg(1,1,iii))
7320       enddo
7321 cd      if (lprn) write (2,*) 'In kernel'
7322       do kkk=1,5
7323 cd        if (lprn) write (2,*) 'kkk=',kkk
7324         do lll=1,3
7325           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7326      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7327 cd          if (lprn) then
7328 cd            write (2,*) 'lll=',lll
7329 cd            write (2,*) 'iii=1'
7330 cd            do jjj=1,2
7331 cd              write (2,'(3(2f10.5),5x)')
7332 cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7333 cd            enddo
7334 cd          endif
7335           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7336      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7337 cd          if (lprn) then
7338 cd            write (2,*) 'lll=',lll
7339 cd            write (2,*) 'iii=2'
7340 cd            do jjj=1,2
7341 cd              write (2,'(3(2f10.5),5x)')
7342 cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7343 cd            enddo
7344 cd          endif
7345         enddo
7346       enddo
7347       return
7348       end
7349 C---------------------------------------------------------------------------
7350       double precision function eello4(i,j,k,l,jj,kk)
7351       implicit real*8 (a-h,o-z)
7352       include 'DIMENSIONS'
7353       include 'COMMON.IOUNITS'
7354       include 'COMMON.CHAIN'
7355       include 'COMMON.DERIV'
7356       include 'COMMON.INTERACT'
7357       include 'COMMON.CONTACTS'
7358 #ifdef MOMENT
7359       include 'COMMON.CONTACTS.MOMENT'
7360 #endif
7361       include 'COMMON.TORSION'
7362       include 'COMMON.VAR'
7363       include 'COMMON.GEO'
7364       double precision pizda(2,2),ggg1(3),ggg2(3)
7365 cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7366 cd        eello4=0.0d0
7367 cd        return
7368 cd      endif
7369 cd      print *,'eello4:',i,j,k,l,jj,kk
7370 cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
7371 cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
7372 cold      eij=facont_hb(jj,i)
7373 cold      ekl=facont_hb(kk,k)
7374 cold      ekont=eij*ekl
7375       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7376 cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7377       gcorr_loc(k-1)=gcorr_loc(k-1)
7378      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7379       if (l.eq.j+1) then
7380         gcorr_loc(l-1)=gcorr_loc(l-1)
7381      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7382       else
7383         gcorr_loc(j-1)=gcorr_loc(j-1)
7384      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7385       endif
7386       do iii=1,2
7387         do kkk=1,5
7388           do lll=1,3
7389             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7390      &                        -EAEAderx(2,2,lll,kkk,iii,1)
7391 cd            derx(lll,kkk,iii)=0.0d0
7392           enddo
7393         enddo
7394       enddo
7395 cd      gcorr_loc(l-1)=0.0d0
7396 cd      gcorr_loc(j-1)=0.0d0
7397 cd      gcorr_loc(k-1)=0.0d0
7398 cd      eel4=1.0d0
7399 cd      write (iout,*)'Contacts have occurred for peptide groups',
7400 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
7401 cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7402       if (j.lt.nres-1) then
7403         j1=j+1
7404         j2=j-1
7405       else
7406         j1=j-1
7407         j2=j-2
7408       endif
7409       if (l.lt.nres-1) then
7410         l1=l+1
7411         l2=l-1
7412       else
7413         l1=l-1
7414         l2=l-2
7415       endif
7416       do ll=1,3
7417 cgrad        ggg1(ll)=eel4*g_contij(ll,1)
7418 cgrad        ggg2(ll)=eel4*g_contij(ll,2)
7419         glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7420         glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7421 cgrad        ghalf=0.5d0*ggg1(ll)
7422         gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7423         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7424         gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7425         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7426         gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7427         gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7428 cgrad        ghalf=0.5d0*ggg2(ll)
7429         gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7430         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7431         gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7432         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7433         gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7434         gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7435       enddo
7436 cgrad      do m=i+1,j-1
7437 cgrad        do ll=1,3
7438 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7439 cgrad        enddo
7440 cgrad      enddo
7441 cgrad      do m=k+1,l-1
7442 cgrad        do ll=1,3
7443 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7444 cgrad        enddo
7445 cgrad      enddo
7446 cgrad      do m=i+2,j2
7447 cgrad        do ll=1,3
7448 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7449 cgrad        enddo
7450 cgrad      enddo
7451 cgrad      do m=k+2,l2
7452 cgrad        do ll=1,3
7453 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7454 cgrad        enddo
7455 cgrad      enddo
7456 cd      do iii=1,nres-3
7457 cd        write (2,*) iii,gcorr_loc(iii)
7458 cd      enddo
7459       eello4=ekont*eel4
7460 cd      write (2,*) 'ekont',ekont
7461 cd      write (iout,*) 'eello4',ekont*eel4
7462       return
7463       end
7464 C---------------------------------------------------------------------------
7465       double precision function eello5(i,j,k,l,jj,kk)
7466       implicit real*8 (a-h,o-z)
7467       include 'DIMENSIONS'
7468       include 'COMMON.IOUNITS'
7469       include 'COMMON.CHAIN'
7470       include 'COMMON.DERIV'
7471       include 'COMMON.INTERACT'
7472       include 'COMMON.CONTACTS'
7473 #ifdef MOMENT
7474       include 'COMMON.CONTACTS.MOMENT'
7475 #endif
7476       include 'COMMON.TORSION'
7477       include 'COMMON.VAR'
7478       include 'COMMON.GEO'
7479       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7480       double precision ggg1(3),ggg2(3)
7481 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7482 C                                                                              C
7483 C                            Parallel chains                                   C
7484 C                                                                              C
7485 C          o             o                   o             o                   C
7486 C         /l\           / \             \   / \           / \   /              C
7487 C        /   \         /   \             \ /   \         /   \ /               C
7488 C       j| o |l1       | o |              o| o |         | o |o                C
7489 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7490 C      \i/   \         /   \ /             /   \         /   \                 C
7491 C       o    k1             o                                                  C
7492 C         (I)          (II)                (III)          (IV)                 C
7493 C                                                                              C
7494 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7495 C                                                                              C
7496 C                            Antiparallel chains                               C
7497 C                                                                              C
7498 C          o             o                   o             o                   C
7499 C         /j\           / \             \   / \           / \   /              C
7500 C        /   \         /   \             \ /   \         /   \ /               C
7501 C      j1| o |l        | o |              o| o |         | o |o                C
7502 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7503 C      \i/   \         /   \ /             /   \         /   \                 C
7504 C       o     k1            o                                                  C
7505 C         (I)          (II)                (III)          (IV)                 C
7506 C                                                                              C
7507 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7508 C                                                                              C
7509 C o denotes a local interaction, vertical lines an electrostatic interaction.  C
7510 C                                                                              C
7511 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7512 cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7513 cd        eello5=0.0d0
7514 cd        return
7515 cd      endif
7516 cd      write (iout,*)
7517 cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
7518 cd     &   ' and',k,l
7519       itk=itortyp(itype(k))
7520       itl=itortyp(itype(l))
7521       itj=itortyp(itype(j))
7522       eello5_1=0.0d0
7523       eello5_2=0.0d0
7524       eello5_3=0.0d0
7525       eello5_4=0.0d0
7526 cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7527 cd     &   eel5_3_num,eel5_4_num)
7528       do iii=1,2
7529         do kkk=1,5
7530           do lll=1,3
7531             derx(lll,kkk,iii)=0.0d0
7532           enddo
7533         enddo
7534       enddo
7535 cd      eij=facont_hb(jj,i)
7536 cd      ekl=facont_hb(kk,k)
7537 cd      ekont=eij*ekl
7538 cd      write (iout,*)'Contacts have occurred for peptide groups',
7539 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
7540 cd      goto 1111
7541 C Contribution from the graph I.
7542 cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7543 cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7544       call transpose2(EUg(1,1,k),auxmat(1,1))
7545       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7546       vv(1)=pizda(1,1)-pizda(2,2)
7547       vv(2)=pizda(1,2)+pizda(2,1)
7548       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7549      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7550 C Explicit gradient in virtual-dihedral angles.
7551       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7552      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7553      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7554       call transpose2(EUgder(1,1,k),auxmat1(1,1))
7555       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7556       vv(1)=pizda(1,1)-pizda(2,2)
7557       vv(2)=pizda(1,2)+pizda(2,1)
7558       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7559      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7560      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7561       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7562       vv(1)=pizda(1,1)-pizda(2,2)
7563       vv(2)=pizda(1,2)+pizda(2,1)
7564       if (l.eq.j+1) then
7565         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7566      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7567      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7568       else
7569         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7570      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7571      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7572       endif
7573 C Cartesian gradient
7574       do iii=1,2
7575         do kkk=1,5
7576           do lll=1,3
7577             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7578      &        pizda(1,1))
7579             vv(1)=pizda(1,1)-pizda(2,2)
7580             vv(2)=pizda(1,2)+pizda(2,1)
7581             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7582      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7583      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7584           enddo
7585         enddo
7586       enddo
7587 c      goto 1112
7588 c1111  continue
7589 C Contribution from graph II
7590       call transpose2(EE(1,1,itk),auxmat(1,1))
7591       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7592       vv(1)=pizda(1,1)+pizda(2,2)
7593       vv(2)=pizda(2,1)-pizda(1,2)
7594       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7595      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7596 C Explicit gradient in virtual-dihedral angles.
7597       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7598      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7599       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7600       vv(1)=pizda(1,1)+pizda(2,2)
7601       vv(2)=pizda(2,1)-pizda(1,2)
7602       if (l.eq.j+1) then
7603         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7604      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7605      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7606       else
7607         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7608      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7609      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7610       endif
7611 C Cartesian gradient
7612       do iii=1,2
7613         do kkk=1,5
7614           do lll=1,3
7615             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7616      &        pizda(1,1))
7617             vv(1)=pizda(1,1)+pizda(2,2)
7618             vv(2)=pizda(2,1)-pizda(1,2)
7619             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7620      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7621      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
7622           enddo
7623         enddo
7624       enddo
7625 cd      goto 1112
7626 cd1111  continue
7627       if (l.eq.j+1) then
7628 cd        goto 1110
7629 C Parallel orientation
7630 C Contribution from graph III
7631         call transpose2(EUg(1,1,l),auxmat(1,1))
7632         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7633         vv(1)=pizda(1,1)-pizda(2,2)
7634         vv(2)=pizda(1,2)+pizda(2,1)
7635         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7636      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7637 C Explicit gradient in virtual-dihedral angles.
7638         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7639      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7640      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7641         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7642         vv(1)=pizda(1,1)-pizda(2,2)
7643         vv(2)=pizda(1,2)+pizda(2,1)
7644         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7645      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7646      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7647         call transpose2(EUgder(1,1,l),auxmat1(1,1))
7648         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7649         vv(1)=pizda(1,1)-pizda(2,2)
7650         vv(2)=pizda(1,2)+pizda(2,1)
7651         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7652      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7653      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7654 C Cartesian gradient
7655         do iii=1,2
7656           do kkk=1,5
7657             do lll=1,3
7658               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7659      &          pizda(1,1))
7660               vv(1)=pizda(1,1)-pizda(2,2)
7661               vv(2)=pizda(1,2)+pizda(2,1)
7662               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7663      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7664      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7665             enddo
7666           enddo
7667         enddo
7668 cd        goto 1112
7669 C Contribution from graph IV
7670 cd1110    continue
7671         call transpose2(EE(1,1,itl),auxmat(1,1))
7672         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7673         vv(1)=pizda(1,1)+pizda(2,2)
7674         vv(2)=pizda(2,1)-pizda(1,2)
7675         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7676      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
7677 C Explicit gradient in virtual-dihedral angles.
7678         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7679      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7680         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7681         vv(1)=pizda(1,1)+pizda(2,2)
7682         vv(2)=pizda(2,1)-pizda(1,2)
7683         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7684      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7685      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7686 C Cartesian gradient
7687         do iii=1,2
7688           do kkk=1,5
7689             do lll=1,3
7690               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7691      &          pizda(1,1))
7692               vv(1)=pizda(1,1)+pizda(2,2)
7693               vv(2)=pizda(2,1)-pizda(1,2)
7694               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7695      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7696      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
7697             enddo
7698           enddo
7699         enddo
7700       else
7701 C Antiparallel orientation
7702 C Contribution from graph III
7703 c        goto 1110
7704         call transpose2(EUg(1,1,j),auxmat(1,1))
7705         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7706         vv(1)=pizda(1,1)-pizda(2,2)
7707         vv(2)=pizda(1,2)+pizda(2,1)
7708         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7709      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7710 C Explicit gradient in virtual-dihedral angles.
7711         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7712      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7713      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7714         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7715         vv(1)=pizda(1,1)-pizda(2,2)
7716         vv(2)=pizda(1,2)+pizda(2,1)
7717         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7718      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7719      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7720         call transpose2(EUgder(1,1,j),auxmat1(1,1))
7721         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7722         vv(1)=pizda(1,1)-pizda(2,2)
7723         vv(2)=pizda(1,2)+pizda(2,1)
7724         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7725      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7726      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7727 C Cartesian gradient
7728         do iii=1,2
7729           do kkk=1,5
7730             do lll=1,3
7731               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7732      &          pizda(1,1))
7733               vv(1)=pizda(1,1)-pizda(2,2)
7734               vv(2)=pizda(1,2)+pizda(2,1)
7735               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7736      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7737      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7738             enddo
7739           enddo
7740         enddo
7741 cd        goto 1112
7742 C Contribution from graph IV
7743 1110    continue
7744         call transpose2(EE(1,1,itj),auxmat(1,1))
7745         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7746         vv(1)=pizda(1,1)+pizda(2,2)
7747         vv(2)=pizda(2,1)-pizda(1,2)
7748         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7749      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
7750 C Explicit gradient in virtual-dihedral angles.
7751         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7752      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7753         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7754         vv(1)=pizda(1,1)+pizda(2,2)
7755         vv(2)=pizda(2,1)-pizda(1,2)
7756         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7757      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7758      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7759 C Cartesian gradient
7760         do iii=1,2
7761           do kkk=1,5
7762             do lll=1,3
7763               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7764      &          pizda(1,1))
7765               vv(1)=pizda(1,1)+pizda(2,2)
7766               vv(2)=pizda(2,1)-pizda(1,2)
7767               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7768      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7769      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
7770             enddo
7771           enddo
7772         enddo
7773       endif
7774 1112  continue
7775       eel5=eello5_1+eello5_2+eello5_3+eello5_4
7776 cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7777 cd        write (2,*) 'ijkl',i,j,k,l
7778 cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7779 cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
7780 cd      endif
7781 cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7782 cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7783 cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7784 cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7785       if (j.lt.nres-1) then
7786         j1=j+1
7787         j2=j-1
7788       else
7789         j1=j-1
7790         j2=j-2
7791       endif
7792       if (l.lt.nres-1) then
7793         l1=l+1
7794         l2=l-1
7795       else
7796         l1=l-1
7797         l2=l-2
7798       endif
7799 cd      eij=1.0d0
7800 cd      ekl=1.0d0
7801 cd      ekont=1.0d0
7802 cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7803 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7804 C        summed up outside the subrouine as for the other subroutines
7805 C        handling long-range interactions. The old code is commented out
7806 C        with "cgrad" to keep track of changes.
7807       do ll=1,3
7808 cgrad        ggg1(ll)=eel5*g_contij(ll,1)
7809 cgrad        ggg2(ll)=eel5*g_contij(ll,2)
7810         gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7811         gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7812 c        write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7813 c     &   "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7814 c     &   derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7815 c     &   derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7816 c        write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7817 c     &   "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7818 c     &   gradcorr5ij,
7819 c     &   k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7820 cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7821 cgrad        ghalf=0.5d0*ggg1(ll)
7822 cd        ghalf=0.0d0
7823         gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7824         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7825         gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7826         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7827         gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7828         gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7829 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7830 cgrad        ghalf=0.5d0*ggg2(ll)
7831 cd        ghalf=0.0d0
7832         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7833         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7834         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7835         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7836         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7837         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7838       enddo
7839 cd      goto 1112
7840 cgrad      do m=i+1,j-1
7841 cgrad        do ll=1,3
7842 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7843 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7844 cgrad        enddo
7845 cgrad      enddo
7846 cgrad      do m=k+1,l-1
7847 cgrad        do ll=1,3
7848 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7849 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7850 cgrad        enddo
7851 cgrad      enddo
7852 c1112  continue
7853 cgrad      do m=i+2,j2
7854 cgrad        do ll=1,3
7855 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7856 cgrad        enddo
7857 cgrad      enddo
7858 cgrad      do m=k+2,l2
7859 cgrad        do ll=1,3
7860 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7861 cgrad        enddo
7862 cgrad      enddo
7863 cd      do iii=1,nres-3
7864 cd        write (2,*) iii,g_corr5_loc(iii)
7865 cd      enddo
7866       eello5=ekont*eel5
7867 cd      write (2,*) 'ekont',ekont
7868 cd      write (iout,*) 'eello5',ekont*eel5
7869       return
7870       end
7871 c--------------------------------------------------------------------------
7872       double precision function eello6(i,j,k,l,jj,kk)
7873       implicit real*8 (a-h,o-z)
7874       include 'DIMENSIONS'
7875       include 'COMMON.IOUNITS'
7876       include 'COMMON.CHAIN'
7877       include 'COMMON.DERIV'
7878       include 'COMMON.INTERACT'
7879       include 'COMMON.CONTACTS'
7880 #ifdef MOMENT
7881       include 'COMMON.CONTACTS.MOMENT'
7882 #endif
7883       include 'COMMON.TORSION'
7884       include 'COMMON.VAR'
7885       include 'COMMON.GEO'
7886       include 'COMMON.FFIELD'
7887       double precision ggg1(3),ggg2(3)
7888 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7889 cd        eello6=0.0d0
7890 cd        return
7891 cd      endif
7892 cd      write (iout,*)
7893 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
7894 cd     &   ' and',k,l
7895       eello6_1=0.0d0
7896       eello6_2=0.0d0
7897       eello6_3=0.0d0
7898       eello6_4=0.0d0
7899       eello6_5=0.0d0
7900       eello6_6=0.0d0
7901 cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7902 cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7903       do iii=1,2
7904         do kkk=1,5
7905           do lll=1,3
7906             derx(lll,kkk,iii)=0.0d0
7907           enddo
7908         enddo
7909       enddo
7910 cd      eij=facont_hb(jj,i)
7911 cd      ekl=facont_hb(kk,k)
7912 cd      ekont=eij*ekl
7913 cd      eij=1.0d0
7914 cd      ekl=1.0d0
7915 cd      ekont=1.0d0
7916       if (l.eq.j+1) then
7917         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7918         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7919         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7920         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7921         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
7922         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
7923       else
7924         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7925         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
7926         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
7927         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7928         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
7929           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7930         else
7931           eello6_5=0.0d0
7932         endif
7933         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
7934       endif
7935 C If turn contributions are considered, they will be handled separately.
7936       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
7937 cd      write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
7938 cd      write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
7939 cd      write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
7940 cd      write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
7941 cd      write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
7942 cd      write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
7943 cd      goto 1112
7944       if (j.lt.nres-1) then
7945         j1=j+1
7946         j2=j-1
7947       else
7948         j1=j-1
7949         j2=j-2
7950       endif
7951       if (l.lt.nres-1) then
7952         l1=l+1
7953         l2=l-1
7954       else
7955         l1=l-1
7956         l2=l-2
7957       endif
7958       do ll=1,3
7959 cgrad        ggg1(ll)=eel6*g_contij(ll,1)
7960 cgrad        ggg2(ll)=eel6*g_contij(ll,2)
7961 cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
7962 cgrad        ghalf=0.5d0*ggg1(ll)
7963 cd        ghalf=0.0d0
7964         gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
7965         gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
7966         gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
7967         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
7968         gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
7969         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
7970         gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
7971         gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
7972 cgrad        ghalf=0.5d0*ggg2(ll)
7973 cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
7974 cd        ghalf=0.0d0
7975         gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
7976         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
7977         gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
7978         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
7979         gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
7980         gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
7981       enddo
7982 cd      goto 1112
7983 cgrad      do m=i+1,j-1
7984 cgrad        do ll=1,3
7985 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
7986 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
7987 cgrad        enddo
7988 cgrad      enddo
7989 cgrad      do m=k+1,l-1
7990 cgrad        do ll=1,3
7991 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
7992 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
7993 cgrad        enddo
7994 cgrad      enddo
7995 cgrad1112  continue
7996 cgrad      do m=i+2,j2
7997 cgrad        do ll=1,3
7998 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
7999 cgrad        enddo
8000 cgrad      enddo
8001 cgrad      do m=k+2,l2
8002 cgrad        do ll=1,3
8003 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8004 cgrad        enddo
8005 cgrad      enddo
8006 cd      do iii=1,nres-3
8007 cd        write (2,*) iii,g_corr6_loc(iii)
8008 cd      enddo
8009       eello6=ekont*eel6
8010 cd      write (2,*) 'ekont',ekont
8011 cd      write (iout,*) 'eello6',ekont*eel6
8012       return
8013       end
8014 c--------------------------------------------------------------------------
8015       double precision function eello6_graph1(i,j,k,l,imat,swap)
8016       implicit real*8 (a-h,o-z)
8017       include 'DIMENSIONS'
8018       include 'COMMON.IOUNITS'
8019       include 'COMMON.CHAIN'
8020       include 'COMMON.DERIV'
8021       include 'COMMON.INTERACT'
8022       include 'COMMON.CONTACTS'
8023 #ifdef MOMENT
8024       include 'COMMON.CONTACTS.MOMENT'
8025 #endif
8026       include 'COMMON.TORSION'
8027       include 'COMMON.VAR'
8028       include 'COMMON.GEO'
8029       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8030       logical swap
8031       logical lprn
8032       common /kutas/ lprn
8033 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8034 C                                                                              C
8035 C      Parallel       Antiparallel                                             C
8036 C                                                                              C
8037 C          o             o                                                     C
8038 C         /l\           /j\                                                    C
8039 C        /   \         /   \                                                   C
8040 C       /| o |         | o |\                                                  C
8041 C     \ j|/k\|  /   \  |/k\|l /                                                C
8042 C      \ /   \ /     \ /   \ /                                                 C
8043 C       o     o       o     o                                                  C
8044 C       i             i                                                        C
8045 C                                                                              C
8046 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8047       itk=itortyp(itype(k))
8048       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8049       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8050       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8051       call transpose2(EUgC(1,1,k),auxmat(1,1))
8052       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8053       vv1(1)=pizda1(1,1)-pizda1(2,2)
8054       vv1(2)=pizda1(1,2)+pizda1(2,1)
8055       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8056       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8057       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8058       s5=scalar2(vv(1),Dtobr2(1,i))
8059 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8060       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8061       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8062      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8063      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8064      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8065      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8066      & +scalar2(vv(1),Dtobr2der(1,i)))
8067       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8068       vv1(1)=pizda1(1,1)-pizda1(2,2)
8069       vv1(2)=pizda1(1,2)+pizda1(2,1)
8070       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8071       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8072       if (l.eq.j+1) then
8073         g_corr6_loc(l-1)=g_corr6_loc(l-1)
8074      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8075      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8076      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8077      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8078       else
8079         g_corr6_loc(j-1)=g_corr6_loc(j-1)
8080      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8081      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8082      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8083      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8084       endif
8085       call transpose2(EUgCder(1,1,k),auxmat(1,1))
8086       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8087       vv1(1)=pizda1(1,1)-pizda1(2,2)
8088       vv1(2)=pizda1(1,2)+pizda1(2,1)
8089       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8090      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8091      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8092      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8093       do iii=1,2
8094         if (swap) then
8095           ind=3-iii
8096         else
8097           ind=iii
8098         endif
8099         do kkk=1,5
8100           do lll=1,3
8101             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8102             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8103             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8104             call transpose2(EUgC(1,1,k),auxmat(1,1))
8105             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8106      &        pizda1(1,1))
8107             vv1(1)=pizda1(1,1)-pizda1(2,2)
8108             vv1(2)=pizda1(1,2)+pizda1(2,1)
8109             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8110             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8111      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8112             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8113      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8114             s5=scalar2(vv(1),Dtobr2(1,i))
8115             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8116           enddo
8117         enddo
8118       enddo
8119       return
8120       end
8121 c----------------------------------------------------------------------------
8122       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8123       implicit real*8 (a-h,o-z)
8124       include 'DIMENSIONS'
8125       include 'COMMON.IOUNITS'
8126       include 'COMMON.CHAIN'
8127       include 'COMMON.DERIV'
8128       include 'COMMON.INTERACT'
8129       include 'COMMON.CONTACTS'
8130 #ifdef MOMENT
8131       include 'COMMON.CONTACTS.MOMENT'
8132 #endif
8133       include 'COMMON.TORSION'
8134       include 'COMMON.VAR'
8135       include 'COMMON.GEO'
8136       logical swap
8137       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8138      & auxvec1(2),auxvec2(1),auxmat1(2,2)
8139       logical lprn
8140       common /kutas/ lprn
8141 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8142 C                                                                              C
8143 C      Parallel       Antiparallel                                             C
8144 C                                                                              C
8145 C          o             o                                                     C
8146 C     \   /l\           /j\   /                                                C
8147 C      \ /   \         /   \ /                                                 C
8148 C       o| o |         | o |o                                                  C
8149 C     \ j|/k\|      \  |/k\|l                                                  C
8150 C      \ /   \       \ /   \                                                   C
8151 C       o             o                                                        C
8152 C       i             i                                                        C
8153 C                                                                              C
8154 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8155 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8156 C AL 7/4/01 s1 would occur in the sixth-order moment,
8157 C           but not in a cluster cumulant
8158 #ifdef MOMENT
8159       s1=dip(1,jj,i)*dip(1,kk,k)
8160 #endif
8161       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8162       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8163       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8164       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8165       call transpose2(EUg(1,1,k),auxmat(1,1))
8166       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8167       vv(1)=pizda(1,1)-pizda(2,2)
8168       vv(2)=pizda(1,2)+pizda(2,1)
8169       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8170 cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8171 #ifdef MOMENT
8172       eello6_graph2=-(s1+s2+s3+s4)
8173 #else
8174       eello6_graph2=-(s2+s3+s4)
8175 #endif
8176 c      eello6_graph2=-s3
8177 C Derivatives in gamma(i-1)
8178       if (i.gt.1) then
8179 #ifdef MOMENT
8180         s1=dipderg(1,jj,i)*dip(1,kk,k)
8181 #endif
8182         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8183         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8184         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8185         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8186 #ifdef MOMENT
8187         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8188 #else
8189         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8190 #endif
8191 c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8192       endif
8193 C Derivatives in gamma(k-1)
8194 #ifdef MOMENT
8195       s1=dip(1,jj,i)*dipderg(1,kk,k)
8196 #endif
8197       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8198       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8199       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8200       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8201       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8202       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8203       vv(1)=pizda(1,1)-pizda(2,2)
8204       vv(2)=pizda(1,2)+pizda(2,1)
8205       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8206 #ifdef MOMENT
8207       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8208 #else
8209       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8210 #endif
8211 c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8212 C Derivatives in gamma(j-1) or gamma(l-1)
8213       if (j.gt.1) then
8214 #ifdef MOMENT
8215         s1=dipderg(3,jj,i)*dip(1,kk,k)
8216 #endif
8217         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8218         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8219         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8220         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8221         vv(1)=pizda(1,1)-pizda(2,2)
8222         vv(2)=pizda(1,2)+pizda(2,1)
8223         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8224 #ifdef MOMENT
8225         if (swap) then
8226           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8227         else
8228           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8229         endif
8230 #endif
8231         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8232 c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8233       endif
8234 C Derivatives in gamma(l-1) or gamma(j-1)
8235       if (l.gt.1) then
8236 #ifdef MOMENT
8237         s1=dip(1,jj,i)*dipderg(3,kk,k)
8238 #endif
8239         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8240         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8241         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8242         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8243         call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8244         vv(1)=pizda(1,1)-pizda(2,2)
8245         vv(2)=pizda(1,2)+pizda(2,1)
8246         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8247 #ifdef MOMENT
8248         if (swap) then
8249           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8250         else
8251           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8252         endif
8253 #endif
8254         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8255 c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8256       endif
8257 C Cartesian derivatives.
8258       if (lprn) then
8259         write (2,*) 'In eello6_graph2'
8260         do iii=1,2
8261           write (2,*) 'iii=',iii
8262           do kkk=1,5
8263             write (2,*) 'kkk=',kkk
8264             do jjj=1,2
8265               write (2,'(3(2f10.5),5x)')
8266      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8267             enddo
8268           enddo
8269         enddo
8270       endif
8271       do iii=1,2
8272         do kkk=1,5
8273           do lll=1,3
8274 #ifdef MOMENT
8275             if (iii.eq.1) then
8276               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8277             else
8278               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8279             endif
8280 #endif
8281             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8282      &        auxvec(1))
8283             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8284             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8285      &        auxvec(1))
8286             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8287             call transpose2(EUg(1,1,k),auxmat(1,1))
8288             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8289      &        pizda(1,1))
8290             vv(1)=pizda(1,1)-pizda(2,2)
8291             vv(2)=pizda(1,2)+pizda(2,1)
8292             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8293 cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8294 #ifdef MOMENT
8295             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8296 #else
8297             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8298 #endif
8299             if (swap) then
8300               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8301             else
8302               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8303             endif
8304           enddo
8305         enddo
8306       enddo
8307       return
8308       end
8309 c----------------------------------------------------------------------------
8310       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8311       implicit real*8 (a-h,o-z)
8312       include 'DIMENSIONS'
8313       include 'COMMON.IOUNITS'
8314       include 'COMMON.CHAIN'
8315       include 'COMMON.DERIV'
8316       include 'COMMON.INTERACT'
8317       include 'COMMON.CONTACTS'
8318 #ifdef MOMENT
8319       include 'COMMON.CONTACTS.MOMENT'
8320 #endif
8321       include 'COMMON.TORSION'
8322       include 'COMMON.VAR'
8323       include 'COMMON.GEO'
8324       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8325       logical swap
8326 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8327 C                                                                              C
8328 C      Parallel       Antiparallel                                             C
8329 C                                                                              C
8330 C          o             o                                                     C
8331 C         /l\   /   \   /j\                                                    C
8332 C        /   \ /     \ /   \                                                   C
8333 C       /| o |o       o| o |\                                                  C
8334 C       j|/k\|  /      |/k\|l /                                                C
8335 C        /   \ /       /   \ /                                                 C
8336 C       /     o       /     o                                                  C
8337 C       i             i                                                        C
8338 C                                                                              C
8339 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8340 C
8341 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8342 C           energy moment and not to the cluster cumulant.
8343       iti=itortyp(itype(i))
8344       if (j.lt.nres-1) then
8345         itj1=itortyp(itype(j+1))
8346       else
8347         itj1=ntortyp+1
8348       endif
8349       itk=itortyp(itype(k))
8350       itk1=itortyp(itype(k+1))
8351       if (l.lt.nres-1) then
8352         itl1=itortyp(itype(l+1))
8353       else
8354         itl1=ntortyp+1
8355       endif
8356 #ifdef MOMENT
8357       s1=dip(4,jj,i)*dip(4,kk,k)
8358 #endif
8359       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8360       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8361       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8362       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8363       call transpose2(EE(1,1,itk),auxmat(1,1))
8364       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8365       vv(1)=pizda(1,1)+pizda(2,2)
8366       vv(2)=pizda(2,1)-pizda(1,2)
8367       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8368 cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8369 cd     & "sum",-(s2+s3+s4)
8370 #ifdef MOMENT
8371       eello6_graph3=-(s1+s2+s3+s4)
8372 #else
8373       eello6_graph3=-(s2+s3+s4)
8374 #endif
8375 c      eello6_graph3=-s4
8376 C Derivatives in gamma(k-1)
8377       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8378       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8379       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8380       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8381 C Derivatives in gamma(l-1)
8382       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8383       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8384       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8385       vv(1)=pizda(1,1)+pizda(2,2)
8386       vv(2)=pizda(2,1)-pizda(1,2)
8387       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8388       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8389 C Cartesian derivatives.
8390       do iii=1,2
8391         do kkk=1,5
8392           do lll=1,3
8393 #ifdef MOMENT
8394             if (iii.eq.1) then
8395               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8396             else
8397               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8398             endif
8399 #endif
8400             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8401      &        auxvec(1))
8402             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8403             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8404      &        auxvec(1))
8405             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8406             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8407      &        pizda(1,1))
8408             vv(1)=pizda(1,1)+pizda(2,2)
8409             vv(2)=pizda(2,1)-pizda(1,2)
8410             s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8411 #ifdef MOMENT
8412             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8413 #else
8414             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8415 #endif
8416             if (swap) then
8417               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8418             else
8419               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8420             endif
8421 c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8422           enddo
8423         enddo
8424       enddo
8425       return
8426       end
8427 c----------------------------------------------------------------------------
8428       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8429       implicit real*8 (a-h,o-z)
8430       include 'DIMENSIONS'
8431       include 'COMMON.IOUNITS'
8432       include 'COMMON.CHAIN'
8433       include 'COMMON.DERIV'
8434       include 'COMMON.INTERACT'
8435       include 'COMMON.CONTACTS'
8436 #ifdef MOMENT
8437       include 'COMMON.CONTACTS.MOMENT'
8438 #endif
8439       include 'COMMON.TORSION'
8440       include 'COMMON.VAR'
8441       include 'COMMON.GEO'
8442       include 'COMMON.FFIELD'
8443       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8444      & auxvec1(2),auxmat1(2,2)
8445       logical swap
8446 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8447 C                                                                              C
8448 C      Parallel       Antiparallel                                             C
8449 C                                                                              C
8450 C          o             o                                                     C
8451 C         /l\   /   \   /j\                                                    C
8452 C        /   \ /     \ /   \                                                   C
8453 C       /| o |o       o| o |\                                                  C
8454 C     \ j|/k\|      \  |/k\|l                                                  C
8455 C      \ /   \       \ /   \                                                   C
8456 C       o     \       o     \                                                  C
8457 C       i             i                                                        C
8458 C                                                                              C
8459 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8460 C
8461 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8462 C           energy moment and not to the cluster cumulant.
8463 cd      write (2,*) 'eello_graph4: wturn6',wturn6
8464       iti=itortyp(itype(i))
8465       itj=itortyp(itype(j))
8466       if (j.lt.nres-1) then
8467         itj1=itortyp(itype(j+1))
8468       else
8469         itj1=ntortyp+1
8470       endif
8471       itk=itortyp(itype(k))
8472       if (k.lt.nres-1) then
8473         itk1=itortyp(itype(k+1))
8474       else
8475         itk1=ntortyp+1
8476       endif
8477       itl=itortyp(itype(l))
8478       if (l.lt.nres-1) then
8479         itl1=itortyp(itype(l+1))
8480       else
8481         itl1=ntortyp+1
8482       endif
8483 cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8484 cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8485 cd     & ' itl',itl,' itl1',itl1
8486 #ifdef MOMENT
8487       if (imat.eq.1) then
8488         s1=dip(3,jj,i)*dip(3,kk,k)
8489       else
8490         s1=dip(2,jj,j)*dip(2,kk,l)
8491       endif
8492 #endif
8493       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8494       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8495       if (j.eq.l+1) then
8496         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8497         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8498       else
8499         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8500         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8501       endif
8502       call transpose2(EUg(1,1,k),auxmat(1,1))
8503       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8504       vv(1)=pizda(1,1)-pizda(2,2)
8505       vv(2)=pizda(2,1)+pizda(1,2)
8506       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8507 cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8508 #ifdef MOMENT
8509       eello6_graph4=-(s1+s2+s3+s4)
8510 #else
8511       eello6_graph4=-(s2+s3+s4)
8512 #endif
8513 C Derivatives in gamma(i-1)
8514       if (i.gt.1) then
8515 #ifdef MOMENT
8516         if (imat.eq.1) then
8517           s1=dipderg(2,jj,i)*dip(3,kk,k)
8518         else
8519           s1=dipderg(4,jj,j)*dip(2,kk,l)
8520         endif
8521 #endif
8522         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8523         if (j.eq.l+1) then
8524           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8525           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8526         else
8527           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8528           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8529         endif
8530         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8531         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8532 cd          write (2,*) 'turn6 derivatives'
8533 #ifdef MOMENT
8534           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8535 #else
8536           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8537 #endif
8538         else
8539 #ifdef MOMENT
8540           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8541 #else
8542           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8543 #endif
8544         endif
8545       endif
8546 C Derivatives in gamma(k-1)
8547 #ifdef MOMENT
8548       if (imat.eq.1) then
8549         s1=dip(3,jj,i)*dipderg(2,kk,k)
8550       else
8551         s1=dip(2,jj,j)*dipderg(4,kk,l)
8552       endif
8553 #endif
8554       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8555       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8556       if (j.eq.l+1) then
8557         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8558         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8559       else
8560         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8561         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8562       endif
8563       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8564       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8565       vv(1)=pizda(1,1)-pizda(2,2)
8566       vv(2)=pizda(2,1)+pizda(1,2)
8567       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8568       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8569 #ifdef MOMENT
8570         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8571 #else
8572         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8573 #endif
8574       else
8575 #ifdef MOMENT
8576         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8577 #else
8578         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8579 #endif
8580       endif
8581 C Derivatives in gamma(j-1) or gamma(l-1)
8582       if (l.eq.j+1 .and. l.gt.1) then
8583         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8584         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8585         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8586         vv(1)=pizda(1,1)-pizda(2,2)
8587         vv(2)=pizda(2,1)+pizda(1,2)
8588         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8589         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8590       else if (j.gt.1) then
8591         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8592         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8593         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8594         vv(1)=pizda(1,1)-pizda(2,2)
8595         vv(2)=pizda(2,1)+pizda(1,2)
8596         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8597         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8598           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8599         else
8600           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8601         endif
8602       endif
8603 C Cartesian derivatives.
8604       do iii=1,2
8605         do kkk=1,5
8606           do lll=1,3
8607 #ifdef MOMENT
8608             if (iii.eq.1) then
8609               if (imat.eq.1) then
8610                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8611               else
8612                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8613               endif
8614             else
8615               if (imat.eq.1) then
8616                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8617               else
8618                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8619               endif
8620             endif
8621 #endif
8622             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8623      &        auxvec(1))
8624             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8625             if (j.eq.l+1) then
8626               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8627      &          b1(1,itj1),auxvec(1))
8628               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8629             else
8630               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8631      &          b1(1,itl1),auxvec(1))
8632               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8633             endif
8634             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8635      &        pizda(1,1))
8636             vv(1)=pizda(1,1)-pizda(2,2)
8637             vv(2)=pizda(2,1)+pizda(1,2)
8638             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8639             if (swap) then
8640               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8641 #ifdef MOMENT
8642                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8643      &             -(s1+s2+s4)
8644 #else
8645                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8646      &             -(s2+s4)
8647 #endif
8648                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8649               else
8650 #ifdef MOMENT
8651                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8652 #else
8653                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8654 #endif
8655                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8656               endif
8657             else
8658 #ifdef MOMENT
8659               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8660 #else
8661               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8662 #endif
8663               if (l.eq.j+1) then
8664                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8665               else
8666                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8667               endif
8668             endif
8669           enddo
8670         enddo
8671       enddo
8672       return
8673       end
8674 c----------------------------------------------------------------------------
8675       double precision function eello_turn6(i,jj,kk)
8676       implicit real*8 (a-h,o-z)
8677       include 'DIMENSIONS'
8678       include 'COMMON.IOUNITS'
8679       include 'COMMON.CHAIN'
8680       include 'COMMON.DERIV'
8681       include 'COMMON.INTERACT'
8682       include 'COMMON.CONTACTS'
8683 #ifdef MOMENT
8684       include 'COMMON.CONTACTS.MOMENT'
8685 #endif
8686       include 'COMMON.TORSION'
8687       include 'COMMON.VAR'
8688       include 'COMMON.GEO'
8689       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8690      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8691      &  ggg1(3),ggg2(3)
8692       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8693      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8694 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8695 C           the respective energy moment and not to the cluster cumulant.
8696       s1=0.0d0
8697       s8=0.0d0
8698       s13=0.0d0
8699 c
8700       eello_turn6=0.0d0
8701       j=i+4
8702       k=i+1
8703       l=i+3
8704       iti=itortyp(itype(i))
8705       itk=itortyp(itype(k))
8706       itk1=itortyp(itype(k+1))
8707       itl=itortyp(itype(l))
8708       itj=itortyp(itype(j))
8709 cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8710 cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
8711 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8712 cd        eello6=0.0d0
8713 cd        return
8714 cd      endif
8715 cd      write (iout,*)
8716 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
8717 cd     &   ' and',k,l
8718 cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
8719       do iii=1,2
8720         do kkk=1,5
8721           do lll=1,3
8722             derx_turn(lll,kkk,iii)=0.0d0
8723           enddo
8724         enddo
8725       enddo
8726 cd      eij=1.0d0
8727 cd      ekl=1.0d0
8728 cd      ekont=1.0d0
8729       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8730 cd      eello6_5=0.0d0
8731 cd      write (2,*) 'eello6_5',eello6_5
8732 #ifdef MOMENT
8733       call transpose2(AEA(1,1,1),auxmat(1,1))
8734       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8735       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8736       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8737 #endif
8738       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8739       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8740       s2 = scalar2(b1(1,itk),vtemp1(1))
8741 #ifdef MOMENT
8742       call transpose2(AEA(1,1,2),atemp(1,1))
8743       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8744       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8745       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8746 #endif
8747       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8748       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8749       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8750 #ifdef MOMENT
8751       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8752       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8753       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8754       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8755       ss13 = scalar2(b1(1,itk),vtemp4(1))
8756       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8757 #endif
8758 c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8759 c      s1=0.0d0
8760 c      s2=0.0d0
8761 c      s8=0.0d0
8762 c      s12=0.0d0
8763 c      s13=0.0d0
8764       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8765 C Derivatives in gamma(i+2)
8766       s1d =0.0d0
8767       s8d =0.0d0
8768 #ifdef MOMENT
8769       call transpose2(AEA(1,1,1),auxmatd(1,1))
8770       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8771       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8772       call transpose2(AEAderg(1,1,2),atempd(1,1))
8773       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8774       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8775 #endif
8776       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8777       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8778       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8779 c      s1d=0.0d0
8780 c      s2d=0.0d0
8781 c      s8d=0.0d0
8782 c      s12d=0.0d0
8783 c      s13d=0.0d0
8784       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8785 C Derivatives in gamma(i+3)
8786 #ifdef MOMENT
8787       call transpose2(AEA(1,1,1),auxmatd(1,1))
8788       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8789       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8790       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8791 #endif
8792       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8793       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8794       s2d = scalar2(b1(1,itk),vtemp1d(1))
8795 #ifdef MOMENT
8796       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8797       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8798 #endif
8799       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8800 #ifdef MOMENT
8801       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8802       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8803       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8804 #endif
8805 c      s1d=0.0d0
8806 c      s2d=0.0d0
8807 c      s8d=0.0d0
8808 c      s12d=0.0d0
8809 c      s13d=0.0d0
8810 #ifdef MOMENT
8811       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8812      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8813 #else
8814       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8815      &               -0.5d0*ekont*(s2d+s12d)
8816 #endif
8817 C Derivatives in gamma(i+4)
8818       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8819       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8820       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8821 #ifdef MOMENT
8822       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8823       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8824       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8825 #endif
8826 c      s1d=0.0d0
8827 c      s2d=0.0d0
8828 c      s8d=0.0d0
8829 C      s12d=0.0d0
8830 c      s13d=0.0d0
8831 #ifdef MOMENT
8832       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8833 #else
8834       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8835 #endif
8836 C Derivatives in gamma(i+5)
8837 #ifdef MOMENT
8838       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8839       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8840       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8841 #endif
8842       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8843       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8844       s2d = scalar2(b1(1,itk),vtemp1d(1))
8845 #ifdef MOMENT
8846       call transpose2(AEA(1,1,2),atempd(1,1))
8847       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8848       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8849 #endif
8850       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8851       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8852 #ifdef MOMENT
8853       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8854       ss13d = scalar2(b1(1,itk),vtemp4d(1))
8855       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8856 #endif
8857 c      s1d=0.0d0
8858 c      s2d=0.0d0
8859 c      s8d=0.0d0
8860 c      s12d=0.0d0
8861 c      s13d=0.0d0
8862 #ifdef MOMENT
8863       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8864      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8865 #else
8866       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8867      &               -0.5d0*ekont*(s2d+s12d)
8868 #endif
8869 C Cartesian derivatives
8870       do iii=1,2
8871         do kkk=1,5
8872           do lll=1,3
8873 #ifdef MOMENT
8874             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8875             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8876             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8877 #endif
8878             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8879             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8880      &          vtemp1d(1))
8881             s2d = scalar2(b1(1,itk),vtemp1d(1))
8882 #ifdef MOMENT
8883             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8884             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8885             s8d = -(atempd(1,1)+atempd(2,2))*
8886      &           scalar2(cc(1,1,itl),vtemp2(1))
8887 #endif
8888             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8889      &           auxmatd(1,1))
8890             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8891             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8892 c      s1d=0.0d0
8893 c      s2d=0.0d0
8894 c      s8d=0.0d0
8895 c      s12d=0.0d0
8896 c      s13d=0.0d0
8897 #ifdef MOMENT
8898             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8899      &        - 0.5d0*(s1d+s2d)
8900 #else
8901             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8902      &        - 0.5d0*s2d
8903 #endif
8904 #ifdef MOMENT
8905             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8906      &        - 0.5d0*(s8d+s12d)
8907 #else
8908             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8909      &        - 0.5d0*s12d
8910 #endif
8911           enddo
8912         enddo
8913       enddo
8914 #ifdef MOMENT
8915       do kkk=1,5
8916         do lll=1,3
8917           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8918      &      achuj_tempd(1,1))
8919           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8920           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8921           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8922           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8923           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8924      &      vtemp4d(1))
8925           ss13d = scalar2(b1(1,itk),vtemp4d(1))
8926           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8927           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8928         enddo
8929       enddo
8930 #endif
8931 cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8932 cd     &  16*eel_turn6_num
8933 cd      goto 1112
8934       if (j.lt.nres-1) then
8935         j1=j+1
8936         j2=j-1
8937       else
8938         j1=j-1
8939         j2=j-2
8940       endif
8941       if (l.lt.nres-1) then
8942         l1=l+1
8943         l2=l-1
8944       else
8945         l1=l-1
8946         l2=l-2
8947       endif
8948       do ll=1,3
8949 cgrad        ggg1(ll)=eel_turn6*g_contij(ll,1)
8950 cgrad        ggg2(ll)=eel_turn6*g_contij(ll,2)
8951 cgrad        ghalf=0.5d0*ggg1(ll)
8952 cd        ghalf=0.0d0
8953         gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
8954         gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
8955         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
8956      &    +ekont*derx_turn(ll,2,1)
8957         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
8958         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
8959      &    +ekont*derx_turn(ll,4,1)
8960         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
8961         gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
8962         gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
8963 cgrad        ghalf=0.5d0*ggg2(ll)
8964 cd        ghalf=0.0d0
8965         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
8966      &    +ekont*derx_turn(ll,2,2)
8967         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
8968         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
8969      &    +ekont*derx_turn(ll,4,2)
8970         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
8971         gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
8972         gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
8973       enddo
8974 cd      goto 1112
8975 cgrad      do m=i+1,j-1
8976 cgrad        do ll=1,3
8977 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
8978 cgrad        enddo
8979 cgrad      enddo
8980 cgrad      do m=k+1,l-1
8981 cgrad        do ll=1,3
8982 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
8983 cgrad        enddo
8984 cgrad      enddo
8985 cgrad1112  continue
8986 cgrad      do m=i+2,j2
8987 cgrad        do ll=1,3
8988 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
8989 cgrad        enddo
8990 cgrad      enddo
8991 cgrad      do m=k+2,l2
8992 cgrad        do ll=1,3
8993 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
8994 cgrad        enddo
8995 cgrad      enddo
8996 cd      do iii=1,nres-3
8997 cd        write (2,*) iii,g_corr6_loc(iii)
8998 cd      enddo
8999       eello_turn6=ekont*eel_turn6
9000 cd      write (2,*) 'ekont',ekont
9001 cd      write (2,*) 'eel_turn6',ekont*eel_turn6
9002       return
9003       end
9004
9005 C-----------------------------------------------------------------------------
9006       double precision function scalar(u,v)
9007 !DIR$ INLINEALWAYS scalar
9008 #ifndef OSF
9009 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9010 #endif
9011       implicit none
9012       double precision u(3),v(3)
9013 cd      double precision sc
9014 cd      integer i
9015 cd      sc=0.0d0
9016 cd      do i=1,3
9017 cd        sc=sc+u(i)*v(i)
9018 cd      enddo
9019 cd      scalar=sc
9020
9021       scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9022       return
9023       end
9024 crc-------------------------------------------------
9025       SUBROUTINE MATVEC2(A1,V1,V2)
9026 !DIR$ INLINEALWAYS MATVEC2
9027 #ifndef OSF
9028 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9029 #endif
9030       implicit real*8 (a-h,o-z)
9031       include 'DIMENSIONS'
9032       DIMENSION A1(2,2),V1(2),V2(2)
9033 c      DO 1 I=1,2
9034 c        VI=0.0
9035 c        DO 3 K=1,2
9036 c    3     VI=VI+A1(I,K)*V1(K)
9037 c        Vaux(I)=VI
9038 c    1 CONTINUE
9039
9040       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9041       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9042
9043       v2(1)=vaux1
9044       v2(2)=vaux2
9045       END
9046 C---------------------------------------
9047       SUBROUTINE MATMAT2(A1,A2,A3)
9048 #ifndef OSF
9049 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9050 #endif
9051       implicit real*8 (a-h,o-z)
9052       include 'DIMENSIONS'
9053       DIMENSION A1(2,2),A2(2,2),A3(2,2)
9054 c      DIMENSION AI3(2,2)
9055 c        DO  J=1,2
9056 c          A3IJ=0.0
9057 c          DO K=1,2
9058 c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
9059 c          enddo
9060 c          A3(I,J)=A3IJ
9061 c       enddo
9062 c      enddo
9063
9064       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9065       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9066       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9067       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9068
9069       A3(1,1)=AI3_11
9070       A3(2,1)=AI3_21
9071       A3(1,2)=AI3_12
9072       A3(2,2)=AI3_22
9073       END
9074
9075 c-------------------------------------------------------------------------
9076       double precision function scalar2(u,v)
9077 !DIR$ INLINEALWAYS scalar2
9078       implicit none
9079       double precision u(2),v(2)
9080       double precision sc
9081       integer i
9082       scalar2=u(1)*v(1)+u(2)*v(2)
9083       return
9084       end
9085
9086 C-----------------------------------------------------------------------------
9087
9088       subroutine transpose2(a,at)
9089 !DIR$ INLINEALWAYS transpose2
9090 #ifndef OSF
9091 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9092 #endif
9093       implicit none
9094       double precision a(2,2),at(2,2)
9095       at(1,1)=a(1,1)
9096       at(1,2)=a(2,1)
9097       at(2,1)=a(1,2)
9098       at(2,2)=a(2,2)
9099       return
9100       end
9101 c--------------------------------------------------------------------------
9102       subroutine transpose(n,a,at)
9103       implicit none
9104       integer n,i,j
9105       double precision a(n,n),at(n,n)
9106       do i=1,n
9107         do j=1,n
9108           at(j,i)=a(i,j)
9109         enddo
9110       enddo
9111       return
9112       end
9113 C---------------------------------------------------------------------------
9114       subroutine prodmat3(a1,a2,kk,transp,prod)
9115 !DIR$ INLINEALWAYS prodmat3
9116 #ifndef OSF
9117 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9118 #endif
9119       implicit none
9120       integer i,j
9121       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9122       logical transp
9123 crc      double precision auxmat(2,2),prod_(2,2)
9124
9125       if (transp) then
9126 crc        call transpose2(kk(1,1),auxmat(1,1))
9127 crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9128 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9129
9130            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9131      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9132            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9133      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9134            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9135      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9136            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9137      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9138
9139       else
9140 crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9141 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9142
9143            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9144      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9145            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9146      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9147            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9148      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9149            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9150      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9151
9152       endif
9153 c      call transpose2(a2(1,1),a2t(1,1))
9154
9155 crc      print *,transp
9156 crc      print *,((prod_(i,j),i=1,2),j=1,2)
9157 crc      print *,((prod(i,j),i=1,2),j=1,2)
9158
9159       return
9160       end
9161