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=iabs(itype(i))
1093         itypi1=iabs(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=iabs(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=iabs(itype(i))
1270         itypi1=iabs(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=iabs(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=iabs(itype(i))
1387         itypi1=iabs(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=iabs(itype(i))
1523         itypi1=iabs(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=iabs(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=iabs(itype(i))
1682         itypi1=iabs(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=iabs(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=iabs(itype(i))
2005         itypi1=iabs(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=iabs(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=iabs(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=iabs(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. iabs(itype(iii)).eq.1 .and. iabs(itype(jjj
4246      &)).eq.1) then
4247           call ssbond_ene(iii,jjj,eij)
4248           ehpb=ehpb+2*eij
4249 cd          write (iout,*) "eij",eij
4250         else
4251 C Calculate the distance between the two points and its difference from the
4252 C target distance.
4253         dd=dist(ii,jj)
4254         rdis=dd-dhpb(i)
4255 C Get the force constant corresponding to this distance.
4256         waga=forcon(i)
4257 C Calculate the contribution to energy.
4258         ehpb=ehpb+waga*rdis*rdis
4259 C
4260 C Evaluate gradient.
4261 C
4262         fac=waga*rdis/dd
4263 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4264 cd   &   ' waga=',waga,' fac=',fac
4265         do j=1,3
4266           ggg(j)=fac*(c(j,jj)-c(j,ii))
4267         enddo
4268 cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4269 C If this is a SC-SC distance, we need to calculate the contributions to the
4270 C Cartesian gradient in the SC vectors (ghpbx).
4271         if (iii.lt.ii) then
4272           do j=1,3
4273             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4274             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4275           enddo
4276         endif
4277 cgrad        do j=iii,jjj-1
4278 cgrad          do k=1,3
4279 cgrad            ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4280 cgrad          enddo
4281 cgrad        enddo
4282         do k=1,3
4283           ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4284           ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4285         enddo
4286         endif
4287       enddo
4288       ehpb=0.5D0*ehpb
4289       return
4290       end
4291 C--------------------------------------------------------------------------
4292       subroutine ssbond_ene(i,j,eij)
4293 C
4294 C Calculate the distance and angle dependent SS-bond potential energy
4295 C using a free-energy function derived based on RHF/6-31G** ab initio
4296 C calculations of diethyl disulfide.
4297 C
4298 C A. Liwo and U. Kozlowska, 11/24/03
4299 C
4300       implicit real*8 (a-h,o-z)
4301       include 'DIMENSIONS'
4302       include 'COMMON.SBRIDGE'
4303       include 'COMMON.CHAIN'
4304       include 'COMMON.DERIV'
4305       include 'COMMON.LOCAL'
4306       include 'COMMON.INTERACT'
4307       include 'COMMON.VAR'
4308       include 'COMMON.IOUNITS'
4309       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4310       itypi=iabs(itype(i))
4311       xi=c(1,nres+i)
4312       yi=c(2,nres+i)
4313       zi=c(3,nres+i)
4314       dxi=dc_norm(1,nres+i)
4315       dyi=dc_norm(2,nres+i)
4316       dzi=dc_norm(3,nres+i)
4317 c      dsci_inv=dsc_inv(itypi)
4318       dsci_inv=vbld_inv(nres+i)
4319       itypj=iabs(itype(j))
4320 c      dscj_inv=dsc_inv(itypj)
4321       dscj_inv=vbld_inv(nres+j)
4322       xj=c(1,nres+j)-xi
4323       yj=c(2,nres+j)-yi
4324       zj=c(3,nres+j)-zi
4325       dxj=dc_norm(1,nres+j)
4326       dyj=dc_norm(2,nres+j)
4327       dzj=dc_norm(3,nres+j)
4328       rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4329       rij=dsqrt(rrij)
4330       erij(1)=xj*rij
4331       erij(2)=yj*rij
4332       erij(3)=zj*rij
4333       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4334       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4335       om12=dxi*dxj+dyi*dyj+dzi*dzj
4336       do k=1,3
4337         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4338         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4339       enddo
4340       rij=1.0d0/rij
4341       deltad=rij-d0cm
4342       deltat1=1.0d0-om1
4343       deltat2=1.0d0+om2
4344       deltat12=om2-om1+2.0d0
4345       cosphi=om12-om1*om2
4346       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4347      &  +akct*deltad*deltat12
4348      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4349 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4350 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4351 c     &  " deltat12",deltat12," eij",eij
4352       ed=2*akcm*deltad+akct*deltat12
4353       pom1=akct*deltad
4354       pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4355       eom1=-2*akth*deltat1-pom1-om2*pom2
4356       eom2= 2*akth*deltat2+pom1-om1*pom2
4357       eom12=pom2
4358       do k=1,3
4359         ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4360         ghpbx(k,i)=ghpbx(k,i)-ggk
4361      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4362      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4363         ghpbx(k,j)=ghpbx(k,j)+ggk
4364      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4365      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4366         ghpbc(k,i)=ghpbc(k,i)-ggk
4367         ghpbc(k,j)=ghpbc(k,j)+ggk
4368       enddo
4369 C
4370 C Calculate the components of the gradient in DC and X
4371 C
4372 cgrad      do k=i,j-1
4373 cgrad        do l=1,3
4374 cgrad          ghpbc(l,k)=ghpbc(l,k)+gg(l)
4375 cgrad        enddo
4376 cgrad      enddo
4377       return
4378       end
4379 C--------------------------------------------------------------------------
4380       subroutine ebond(estr)
4381 c
4382 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4383 c
4384       implicit real*8 (a-h,o-z)
4385       include 'DIMENSIONS'
4386       include 'COMMON.LOCAL'
4387       include 'COMMON.GEO'
4388       include 'COMMON.INTERACT'
4389       include 'COMMON.DERIV'
4390       include 'COMMON.VAR'
4391       include 'COMMON.CHAIN'
4392       include 'COMMON.IOUNITS'
4393       include 'COMMON.NAMES'
4394       include 'COMMON.FFIELD'
4395       include 'COMMON.CONTROL'
4396       include 'COMMON.SETUP'
4397       double precision u(3),ud(3)
4398       estr=0.0d0
4399       do i=ibondp_start,ibondp_end
4400         diff = vbld(i)-vbldp0
4401 c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4402         estr=estr+diff*diff
4403         do j=1,3
4404           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4405         enddo
4406 c        write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4407       enddo
4408       estr=0.5d0*AKP*estr
4409 c
4410 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4411 c
4412       do i=ibond_start,ibond_end
4413         iti=iabs(itype(i))
4414         if (iti.ne.10) then
4415           nbi=nbondterm(iti)
4416           if (nbi.eq.1) then
4417             diff=vbld(i+nres)-vbldsc0(1,iti)
4418 c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4419 c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
4420             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4421             do j=1,3
4422               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4423             enddo
4424           else
4425             do j=1,nbi
4426               diff=vbld(i+nres)-vbldsc0(j,iti)
4427               ud(j)=aksc(j,iti)*diff
4428               u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4429             enddo
4430             uprod=u(1)
4431             do j=2,nbi
4432               uprod=uprod*u(j)
4433             enddo
4434             usum=0.0d0
4435             usumsqder=0.0d0
4436             do j=1,nbi
4437               uprod1=1.0d0
4438               uprod2=1.0d0
4439               do k=1,nbi
4440                 if (k.ne.j) then
4441                   uprod1=uprod1*u(k)
4442                   uprod2=uprod2*u(k)*u(k)
4443                 endif
4444               enddo
4445               usum=usum+uprod1
4446               usumsqder=usumsqder+ud(j)*uprod2
4447             enddo
4448             estr=estr+uprod/usum
4449             do j=1,3
4450              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4451             enddo
4452           endif
4453         endif
4454       enddo
4455       return
4456       end
4457 #ifdef CRYST_THETA
4458 C--------------------------------------------------------------------------
4459       subroutine ebend(etheta)
4460 C
4461 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4462 C angles gamma and its derivatives in consecutive thetas and gammas.
4463 C
4464       implicit real*8 (a-h,o-z)
4465       include 'DIMENSIONS'
4466       include 'COMMON.LOCAL'
4467       include 'COMMON.GEO'
4468       include 'COMMON.INTERACT'
4469       include 'COMMON.DERIV'
4470       include 'COMMON.VAR'
4471       include 'COMMON.CHAIN'
4472       include 'COMMON.IOUNITS'
4473       include 'COMMON.NAMES'
4474       include 'COMMON.FFIELD'
4475       include 'COMMON.CONTROL'
4476       common /calcthet/ term1,term2,termm,diffak,ratak,
4477      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4478      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4479       double precision y(2),z(2)
4480       delta=0.02d0*pi
4481 c      time11=dexp(-2*time)
4482 c      time12=1.0d0
4483       etheta=0.0D0
4484 c     write (*,'(a,i2)') 'EBEND ICG=',icg
4485       do i=ithet_start,ithet_end
4486 C Zero the energy function and its derivative at 0 or pi.
4487         call splinthet(theta(i),0.5d0*delta,ss,ssd)
4488         it=iabs(itype(i-1))
4489         if (i.gt.3) then
4490 #ifdef OSF
4491           phii=phi(i)
4492           if (phii.ne.phii) phii=150.0
4493 #else
4494           phii=phi(i)
4495 #endif
4496           y(1)=dcos(phii)
4497           y(2)=dsin(phii)
4498         else
4499           y(1)=0.0D0
4500           y(2)=0.0D0
4501         endif
4502         if (i.lt.nres) then
4503 #ifdef OSF
4504           phii1=phi(i+1)
4505           if (phii1.ne.phii1) phii1=150.0
4506           phii1=pinorm(phii1)
4507           z(1)=cos(phii1)
4508 #else
4509           phii1=phi(i+1)
4510           z(1)=dcos(phii1)
4511 #endif
4512           z(2)=dsin(phii1)
4513         else
4514           z(1)=0.0D0
4515           z(2)=0.0D0
4516         endif
4517 C Calculate the "mean" value of theta from the part of the distribution
4518 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4519 C In following comments this theta will be referred to as t_c.
4520         thet_pred_mean=0.0d0
4521         do k=1,2
4522           athetk=athet(k,it)
4523           bthetk=bthet(k,it)
4524           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4525         enddo
4526         dthett=thet_pred_mean*ssd
4527         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4528 C Derivatives of the "mean" values in gamma1 and gamma2.
4529         dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4530         dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4531         if (theta(i).gt.pi-delta) then
4532           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4533      &         E_tc0)
4534           call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4535           call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4536           call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4537      &        E_theta)
4538           call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4539      &        E_tc)
4540         else if (theta(i).lt.delta) then
4541           call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4542           call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4543           call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4544      &        E_theta)
4545           call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4546           call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4547      &        E_tc)
4548         else
4549           call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4550      &        E_theta,E_tc)
4551         endif
4552         etheta=etheta+ethetai
4553         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4554      &      'ebend',i,ethetai
4555         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4556         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4557         gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
4558       enddo
4559 C Ufff.... We've done all this!!!
4560       return
4561       end
4562 C---------------------------------------------------------------------------
4563       subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4564      &     E_tc)
4565       implicit real*8 (a-h,o-z)
4566       include 'DIMENSIONS'
4567       include 'COMMON.LOCAL'
4568       include 'COMMON.IOUNITS'
4569       common /calcthet/ term1,term2,termm,diffak,ratak,
4570      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4571      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4572 C Calculate the contributions to both Gaussian lobes.
4573 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4574 C The "polynomial part" of the "standard deviation" of this part of
4575 C the distribution.
4576         sig=polthet(3,it)
4577         do j=2,0,-1
4578           sig=sig*thet_pred_mean+polthet(j,it)
4579         enddo
4580 C Derivative of the "interior part" of the "standard deviation of the"
4581 C gamma-dependent Gaussian lobe in t_c.
4582         sigtc=3*polthet(3,it)
4583         do j=2,1,-1
4584           sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4585         enddo
4586         sigtc=sig*sigtc
4587 C Set the parameters of both Gaussian lobes of the distribution.
4588 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4589         fac=sig*sig+sigc0(it)
4590         sigcsq=fac+fac
4591         sigc=1.0D0/sigcsq
4592 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4593         sigsqtc=-4.0D0*sigcsq*sigtc
4594 c       print *,i,sig,sigtc,sigsqtc
4595 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4596         sigtc=-sigtc/(fac*fac)
4597 C Following variable is sigma(t_c)**(-2)
4598         sigcsq=sigcsq*sigcsq
4599         sig0i=sig0(it)
4600         sig0inv=1.0D0/sig0i**2
4601         delthec=thetai-thet_pred_mean
4602         delthe0=thetai-theta0i
4603         term1=-0.5D0*sigcsq*delthec*delthec
4604         term2=-0.5D0*sig0inv*delthe0*delthe0
4605 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4606 C NaNs in taking the logarithm. We extract the largest exponent which is added
4607 C to the energy (this being the log of the distribution) at the end of energy
4608 C term evaluation for this virtual-bond angle.
4609         if (term1.gt.term2) then
4610           termm=term1
4611           term2=dexp(term2-termm)
4612           term1=1.0d0
4613         else
4614           termm=term2
4615           term1=dexp(term1-termm)
4616           term2=1.0d0
4617         endif
4618 C The ratio between the gamma-independent and gamma-dependent lobes of
4619 C the distribution is a Gaussian function of thet_pred_mean too.
4620         diffak=gthet(2,it)-thet_pred_mean
4621         ratak=diffak/gthet(3,it)**2
4622         ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4623 C Let's differentiate it in thet_pred_mean NOW.
4624         aktc=ak*ratak
4625 C Now put together the distribution terms to make complete distribution.
4626         termexp=term1+ak*term2
4627         termpre=sigc+ak*sig0i
4628 C Contribution of the bending energy from this theta is just the -log of
4629 C the sum of the contributions from the two lobes and the pre-exponential
4630 C factor. Simple enough, isn't it?
4631         ethetai=(-dlog(termexp)-termm+dlog(termpre))
4632 C NOW the derivatives!!!
4633 C 6/6/97 Take into account the deformation.
4634         E_theta=(delthec*sigcsq*term1
4635      &       +ak*delthe0*sig0inv*term2)/termexp
4636         E_tc=((sigtc+aktc*sig0i)/termpre
4637      &      -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4638      &       aktc*term2)/termexp)
4639       return
4640       end
4641 c-----------------------------------------------------------------------------
4642       subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4643       implicit real*8 (a-h,o-z)
4644       include 'DIMENSIONS'
4645       include 'COMMON.LOCAL'
4646       include 'COMMON.IOUNITS'
4647       common /calcthet/ term1,term2,termm,diffak,ratak,
4648      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4649      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4650       delthec=thetai-thet_pred_mean
4651       delthe0=thetai-theta0i
4652 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4653       t3 = thetai-thet_pred_mean
4654       t6 = t3**2
4655       t9 = term1
4656       t12 = t3*sigcsq
4657       t14 = t12+t6*sigsqtc
4658       t16 = 1.0d0
4659       t21 = thetai-theta0i
4660       t23 = t21**2
4661       t26 = term2
4662       t27 = t21*t26
4663       t32 = termexp
4664       t40 = t32**2
4665       E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4666      & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4667      & *(-t12*t9-ak*sig0inv*t27)
4668       return
4669       end
4670 #else
4671 C--------------------------------------------------------------------------
4672       subroutine ebend(etheta)
4673 C
4674 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4675 C angles gamma and its derivatives in consecutive thetas and gammas.
4676 C ab initio-derived potentials from
4677 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4678 C
4679       implicit real*8 (a-h,o-z)
4680       include 'DIMENSIONS'
4681       include 'COMMON.LOCAL'
4682       include 'COMMON.GEO'
4683       include 'COMMON.INTERACT'
4684       include 'COMMON.DERIV'
4685       include 'COMMON.VAR'
4686       include 'COMMON.CHAIN'
4687       include 'COMMON.IOUNITS'
4688       include 'COMMON.NAMES'
4689       include 'COMMON.FFIELD'
4690       include 'COMMON.CONTROL'
4691       double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4692      & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4693      & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4694      & sinph1ph2(maxdouble,maxdouble)
4695       logical lprn /.false./, lprn1 /.false./
4696       etheta=0.0D0
4697       do i=ithet_start,ithet_end
4698         dethetai=0.0d0
4699         dephii=0.0d0
4700         dephii1=0.0d0
4701         theti2=0.5d0*theta(i)
4702         ityp2=ithetyp(iabs(itype(i-1)))
4703         do k=1,nntheterm
4704           coskt(k)=dcos(k*theti2)
4705           sinkt(k)=dsin(k*theti2)
4706         enddo
4707         if (i.gt.3) then
4708 #ifdef OSF
4709           phii=phi(i)
4710           if (phii.ne.phii) phii=150.0
4711 #else
4712           phii=phi(i)
4713 #endif
4714           ityp1=ithetyp(iabs(itype(i-2)))
4715           do k=1,nsingle
4716             cosph1(k)=dcos(k*phii)
4717             sinph1(k)=dsin(k*phii)
4718           enddo
4719         else
4720           phii=0.0d0
4721           ityp1=nthetyp+1
4722           do k=1,nsingle
4723             cosph1(k)=0.0d0
4724             sinph1(k)=0.0d0
4725           enddo
4726         endif
4727         if (i.lt.nres) then
4728 #ifdef OSF
4729           phii1=phi(i+1)
4730           if (phii1.ne.phii1) phii1=150.0
4731           phii1=pinorm(phii1)
4732 #else
4733           phii1=phi(i+1)
4734 #endif
4735           ityp3=ithetyp(iabs(itype(i)))
4736           do k=1,nsingle
4737             cosph2(k)=dcos(k*phii1)
4738             sinph2(k)=dsin(k*phii1)
4739           enddo
4740         else
4741           phii1=0.0d0
4742           ityp3=nthetyp+1
4743           do k=1,nsingle
4744             cosph2(k)=0.0d0
4745             sinph2(k)=0.0d0
4746           enddo
4747         endif
4748         ethetai=aa0thet(ityp1,ityp2,ityp3)
4749         do k=1,ndouble
4750           do l=1,k-1
4751             ccl=cosph1(l)*cosph2(k-l)
4752             ssl=sinph1(l)*sinph2(k-l)
4753             scl=sinph1(l)*cosph2(k-l)
4754             csl=cosph1(l)*sinph2(k-l)
4755             cosph1ph2(l,k)=ccl-ssl
4756             cosph1ph2(k,l)=ccl+ssl
4757             sinph1ph2(l,k)=scl+csl
4758             sinph1ph2(k,l)=scl-csl
4759           enddo
4760         enddo
4761         if (lprn) then
4762         write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4763      &    " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4764         write (iout,*) "coskt and sinkt"
4765         do k=1,nntheterm
4766           write (iout,*) k,coskt(k),sinkt(k)
4767         enddo
4768         endif
4769         do k=1,ntheterm
4770           ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4771           dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4772      &      *coskt(k)
4773           if (lprn)
4774      &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4775      &     " ethetai",ethetai
4776         enddo
4777         if (lprn) then
4778         write (iout,*) "cosph and sinph"
4779         do k=1,nsingle
4780           write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4781         enddo
4782         write (iout,*) "cosph1ph2 and sinph2ph2"
4783         do k=2,ndouble
4784           do l=1,k-1
4785             write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4786      &         sinph1ph2(l,k),sinph1ph2(k,l)
4787           enddo
4788         enddo
4789         write(iout,*) "ethetai",ethetai
4790         endif
4791         do m=1,ntheterm2
4792           do k=1,nsingle
4793             aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4794      &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4795      &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4796      &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4797             ethetai=ethetai+sinkt(m)*aux
4798             dethetai=dethetai+0.5d0*m*aux*coskt(m)
4799             dephii=dephii+k*sinkt(m)*(
4800      &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4801      &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4802             dephii1=dephii1+k*sinkt(m)*(
4803      &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4804      &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4805             if (lprn)
4806      &      write (iout,*) "m",m," k",k," bbthet",
4807      &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4808      &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4809      &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4810      &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4811           enddo
4812         enddo
4813         if (lprn)
4814      &  write(iout,*) "ethetai",ethetai
4815         do m=1,ntheterm3
4816           do k=2,ndouble
4817             do l=1,k-1
4818               aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4819      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4820      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4821      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4822               ethetai=ethetai+sinkt(m)*aux
4823               dethetai=dethetai+0.5d0*m*coskt(m)*aux
4824               dephii=dephii+l*sinkt(m)*(
4825      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4826      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4827      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4828      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4829               dephii1=dephii1+(k-l)*sinkt(m)*(
4830      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4831      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4832      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
4833      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4834               if (lprn) then
4835               write (iout,*) "m",m," k",k," l",l," ffthet",
4836      &            ffthet(l,k,m,ityp1,ityp2,ityp3),
4837      &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4838      &            ggthet(l,k,m,ityp1,ityp2,ityp3),
4839      &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4840               write (iout,*) cosph1ph2(l,k)*sinkt(m),
4841      &            cosph1ph2(k,l)*sinkt(m),
4842      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4843               endif
4844             enddo
4845           enddo
4846         enddo
4847 10      continue
4848         if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4849      &   i,theta(i)*rad2deg,phii*rad2deg,
4850      &   phii1*rad2deg,ethetai
4851         etheta=etheta+ethetai
4852         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4853         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4854         gloc(nphi+i-2,icg)=wang*dethetai
4855       enddo
4856       return
4857       end
4858 #endif
4859 #ifdef CRYST_SC
4860 c-----------------------------------------------------------------------------
4861       subroutine esc(escloc)
4862 C Calculate the local energy of a side chain and its derivatives in the
4863 C corresponding virtual-bond valence angles THETA and the spherical angles
4864 C ALPHA and OMEGA.
4865       implicit real*8 (a-h,o-z)
4866       include 'DIMENSIONS'
4867       include 'COMMON.GEO'
4868       include 'COMMON.LOCAL'
4869       include 'COMMON.VAR'
4870       include 'COMMON.INTERACT'
4871       include 'COMMON.DERIV'
4872       include 'COMMON.CHAIN'
4873       include 'COMMON.IOUNITS'
4874       include 'COMMON.NAMES'
4875       include 'COMMON.FFIELD'
4876       include 'COMMON.CONTROL'
4877       double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4878      &     ddersc0(3),ddummy(3),xtemp(3),temp(3)
4879       common /sccalc/ time11,time12,time112,theti,it,nlobit
4880       delta=0.02d0*pi
4881       escloc=0.0D0
4882 c     write (iout,'(a)') 'ESC'
4883       do i=loc_start,loc_end
4884         it=itype(i)
4885         if (it.eq.10) goto 1
4886         nlobit=nlob(iabs(it))
4887 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
4888 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4889         theti=theta(i+1)-pipol
4890         x(1)=dtan(theti)
4891         x(2)=alph(i)
4892         x(3)=omeg(i)
4893
4894         if (x(2).gt.pi-delta) then
4895           xtemp(1)=x(1)
4896           xtemp(2)=pi-delta
4897           xtemp(3)=x(3)
4898           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4899           xtemp(2)=pi
4900           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4901           call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4902      &        escloci,dersc(2))
4903           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4904      &        ddersc0(1),dersc(1))
4905           call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4906      &        ddersc0(3),dersc(3))
4907           xtemp(2)=pi-delta
4908           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4909           xtemp(2)=pi
4910           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4911           call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4912      &            dersc0(2),esclocbi,dersc02)
4913           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4914      &            dersc12,dersc01)
4915           call splinthet(x(2),0.5d0*delta,ss,ssd)
4916           dersc0(1)=dersc01
4917           dersc0(2)=dersc02
4918           dersc0(3)=0.0d0
4919           do k=1,3
4920             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4921           enddo
4922           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4923 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
4924 c    &             esclocbi,ss,ssd
4925           escloci=ss*escloci+(1.0d0-ss)*esclocbi
4926 c         escloci=esclocbi
4927 c         write (iout,*) escloci
4928         else if (x(2).lt.delta) then
4929           xtemp(1)=x(1)
4930           xtemp(2)=delta
4931           xtemp(3)=x(3)
4932           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4933           xtemp(2)=0.0d0
4934           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4935           call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
4936      &        escloci,dersc(2))
4937           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
4938      &        ddersc0(1),dersc(1))
4939           call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
4940      &        ddersc0(3),dersc(3))
4941           xtemp(2)=delta
4942           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4943           xtemp(2)=0.0d0
4944           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4945           call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
4946      &            dersc0(2),esclocbi,dersc02)
4947           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
4948      &            dersc12,dersc01)
4949           dersc0(1)=dersc01
4950           dersc0(2)=dersc02
4951           dersc0(3)=0.0d0
4952           call splinthet(x(2),0.5d0*delta,ss,ssd)
4953           do k=1,3
4954             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4955           enddo
4956           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4957 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
4958 c    &             esclocbi,ss,ssd
4959           escloci=ss*escloci+(1.0d0-ss)*esclocbi
4960 c         write (iout,*) escloci
4961         else
4962           call enesc(x,escloci,dersc,ddummy,.false.)
4963         endif
4964
4965         escloc=escloc+escloci
4966         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4967      &     'escloc',i,escloci
4968 c       write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
4969
4970         gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
4971      &   wscloc*dersc(1)
4972         gloc(ialph(i,1),icg)=wscloc*dersc(2)
4973         gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
4974     1   continue
4975       enddo
4976       return
4977       end
4978 C---------------------------------------------------------------------------
4979       subroutine enesc(x,escloci,dersc,ddersc,mixed)
4980       implicit real*8 (a-h,o-z)
4981       include 'DIMENSIONS'
4982       include 'COMMON.GEO'
4983       include 'COMMON.LOCAL'
4984       include 'COMMON.IOUNITS'
4985       common /sccalc/ time11,time12,time112,theti,it,nlobit
4986       double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
4987       double precision contr(maxlob,-1:1)
4988       logical mixed
4989 c       write (iout,*) 'it=',it,' nlobit=',nlobit
4990         escloc_i=0.0D0
4991         do j=1,3
4992           dersc(j)=0.0D0
4993           if (mixed) ddersc(j)=0.0d0
4994         enddo
4995         x3=x(3)
4996
4997 C Because of periodicity of the dependence of the SC energy in omega we have
4998 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
4999 C To avoid underflows, first compute & store the exponents.
5000
5001         do iii=-1,1
5002
5003           x(3)=x3+iii*dwapi
5004
5005           do j=1,nlobit
5006             do k=1,3
5007               z(k)=x(k)-censc(k,j,it)
5008             enddo
5009             do k=1,3
5010               Axk=0.0D0
5011               do l=1,3
5012                 Axk=Axk+gaussc(l,k,j,it)*z(l)
5013               enddo
5014               Ax(k,j,iii)=Axk
5015             enddo
5016             expfac=0.0D0
5017             do k=1,3
5018               expfac=expfac+Ax(k,j,iii)*z(k)
5019             enddo
5020             contr(j,iii)=expfac
5021           enddo ! j
5022
5023         enddo ! iii
5024
5025         x(3)=x3
5026 C As in the case of ebend, we want to avoid underflows in exponentiation and
5027 C subsequent NaNs and INFs in energy calculation.
5028 C Find the largest exponent
5029         emin=contr(1,-1)
5030         do iii=-1,1
5031           do j=1,nlobit
5032             if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5033           enddo
5034         enddo
5035         emin=0.5D0*emin
5036 cd      print *,'it=',it,' emin=',emin
5037
5038 C Compute the contribution to SC energy and derivatives
5039         do iii=-1,1
5040
5041           do j=1,nlobit
5042 #ifdef OSF
5043             adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin
5044             if(adexp.ne.adexp) adexp=1.0
5045             expfac=dexp(adexp)
5046 #else
5047             expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
5048 #endif
5049 cd          print *,'j=',j,' expfac=',expfac
5050             escloc_i=escloc_i+expfac
5051             do k=1,3
5052               dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5053             enddo
5054             if (mixed) then
5055               do k=1,3,2
5056                 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5057      &            +gaussc(k,2,j,it))*expfac
5058               enddo
5059             endif
5060           enddo
5061
5062         enddo ! iii
5063
5064         dersc(1)=dersc(1)/cos(theti)**2
5065         ddersc(1)=ddersc(1)/cos(theti)**2
5066         ddersc(3)=ddersc(3)
5067
5068         escloci=-(dlog(escloc_i)-emin)
5069         do j=1,3
5070           dersc(j)=dersc(j)/escloc_i
5071         enddo
5072         if (mixed) then
5073           do j=1,3,2
5074             ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5075           enddo
5076         endif
5077       return
5078       end
5079 C------------------------------------------------------------------------------
5080       subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5081       implicit real*8 (a-h,o-z)
5082       include 'DIMENSIONS'
5083       include 'COMMON.GEO'
5084       include 'COMMON.LOCAL'
5085       include 'COMMON.IOUNITS'
5086       common /sccalc/ time11,time12,time112,theti,it,nlobit
5087       double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5088       double precision contr(maxlob)
5089       logical mixed
5090
5091       escloc_i=0.0D0
5092
5093       do j=1,3
5094         dersc(j)=0.0D0
5095       enddo
5096
5097       do j=1,nlobit
5098         do k=1,2
5099           z(k)=x(k)-censc(k,j,it)
5100         enddo
5101         z(3)=dwapi
5102         do k=1,3
5103           Axk=0.0D0
5104           do l=1,3
5105             Axk=Axk+gaussc(l,k,j,it)*z(l)
5106           enddo
5107           Ax(k,j)=Axk
5108         enddo
5109         expfac=0.0D0
5110         do k=1,3
5111           expfac=expfac+Ax(k,j)*z(k)
5112         enddo
5113         contr(j)=expfac
5114       enddo ! j
5115
5116 C As in the case of ebend, we want to avoid underflows in exponentiation and
5117 C subsequent NaNs and INFs in energy calculation.
5118 C Find the largest exponent
5119       emin=contr(1)
5120       do j=1,nlobit
5121         if (emin.gt.contr(j)) emin=contr(j)
5122       enddo
5123       emin=0.5D0*emin
5124
5125 C Compute the contribution to SC energy and derivatives
5126
5127       dersc12=0.0d0
5128       do j=1,nlobit
5129         expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
5130         escloc_i=escloc_i+expfac
5131         do k=1,2
5132           dersc(k)=dersc(k)+Ax(k,j)*expfac
5133         enddo
5134         if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5135      &            +gaussc(1,2,j,it))*expfac
5136         dersc(3)=0.0d0
5137       enddo
5138
5139       dersc(1)=dersc(1)/cos(theti)**2
5140       dersc12=dersc12/cos(theti)**2
5141       escloci=-(dlog(escloc_i)-emin)
5142       do j=1,2
5143         dersc(j)=dersc(j)/escloc_i
5144       enddo
5145       if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5146       return
5147       end
5148 #else
5149 c----------------------------------------------------------------------------------
5150       subroutine esc(escloc)
5151 C Calculate the local energy of a side chain and its derivatives in the
5152 C corresponding virtual-bond valence angles THETA and the spherical angles
5153 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5154 C added by Urszula Kozlowska. 07/11/2007
5155 C
5156       implicit real*8 (a-h,o-z)
5157       include 'DIMENSIONS'
5158       include 'COMMON.GEO'
5159       include 'COMMON.LOCAL'
5160       include 'COMMON.VAR'
5161       include 'COMMON.SCROT'
5162       include 'COMMON.INTERACT'
5163       include 'COMMON.DERIV'
5164       include 'COMMON.CHAIN'
5165       include 'COMMON.IOUNITS'
5166       include 'COMMON.NAMES'
5167       include 'COMMON.FFIELD'
5168       include 'COMMON.CONTROL'
5169       include 'COMMON.VECTORS'
5170       double precision x_prime(3),y_prime(3),z_prime(3)
5171      &    , sumene,dsc_i,dp2_i,x(65),
5172      &     xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5173      &    de_dxx,de_dyy,de_dzz,de_dt
5174       double precision s1_t,s1_6_t,s2_t,s2_6_t
5175       double precision
5176      & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5177      & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5178      & dt_dCi(3),dt_dCi1(3)
5179       common /sccalc/ time11,time12,time112,theti,it,nlobit
5180       delta=0.02d0*pi
5181       escloc=0.0D0
5182       do i=loc_start,loc_end
5183         costtab(i+1) =dcos(theta(i+1))
5184         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5185         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5186         sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5187         cosfac2=0.5d0/(1.0d0+costtab(i+1))
5188         cosfac=dsqrt(cosfac2)
5189         sinfac2=0.5d0/(1.0d0-costtab(i+1))
5190         sinfac=dsqrt(sinfac2)
5191         it=itype(i)
5192         if (it.eq.10) goto 1
5193 c
5194 C  Compute the axes of tghe local cartesian coordinates system; store in
5195 c   x_prime, y_prime and z_prime
5196 c
5197         do j=1,3
5198           x_prime(j) = 0.00
5199           y_prime(j) = 0.00
5200           z_prime(j) = 0.00
5201         enddo
5202 C        write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5203 C     &   dc_norm(3,i+nres)
5204         do j = 1,3
5205           x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5206           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5207         enddo
5208         do j = 1,3
5209           z_prime(j) = -uz(j,i-1)
5210         enddo
5211 c       write (2,*) "i",i
5212 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
5213 c       write (2,*) "y_prime",(y_prime(j),j=1,3)
5214 c       write (2,*) "z_prime",(z_prime(j),j=1,3)
5215 c       write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5216 c      & " xy",scalar(x_prime(1),y_prime(1)),
5217 c      & " xz",scalar(x_prime(1),z_prime(1)),
5218 c      & " yy",scalar(y_prime(1),y_prime(1)),
5219 c      & " yz",scalar(y_prime(1),z_prime(1)),
5220 c      & " zz",scalar(z_prime(1),z_prime(1))
5221 c
5222 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5223 C to local coordinate system. Store in xx, yy, zz.
5224 c
5225         xx=0.0d0
5226         yy=0.0d0
5227         zz=0.0d0
5228         do j = 1,3
5229           xx = xx + x_prime(j)*dc_norm(j,i+nres)
5230           yy = yy + y_prime(j)*dc_norm(j,i+nres)
5231           zz = zz + z_prime(j)*dc_norm(j,i+nres)
5232         enddo
5233
5234         xxtab(i)=xx
5235         yytab(i)=yy
5236         zztab(i)=zz
5237 C
5238 C Compute the energy of the ith side cbain
5239 C
5240 c        write (2,*) "xx",xx," yy",yy," zz",zz
5241         it=itype(i)
5242         do j = 1,65
5243           x(j) = sc_parmin(j,it)
5244         enddo
5245 #ifdef CHECK_COORD
5246 Cc diagnostics - remove later
5247         xx1 = dcos(alph(2))
5248         yy1 = dsin(alph(2))*dcos(omeg(2))
5249         zz1 = -dsin(alph(2))*dsin(omeg(2))
5250         write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5251      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5252      &    xx1,yy1,zz1
5253 C,"  --- ", xx_w,yy_w,zz_w
5254 c end diagnostics
5255 #endif
5256         sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5257      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5258      &   + x(10)*yy*zz
5259         sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5260      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5261      & + x(20)*yy*zz
5262         sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5263      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5264      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5265      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5266      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5267      &  +x(40)*xx*yy*zz
5268         sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5269      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5270      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5271      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5272      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5273      &  +x(60)*xx*yy*zz
5274         dsc_i   = 0.743d0+x(61)
5275         dp2_i   = 1.9d0+x(62)
5276         dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5277      &          *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5278         dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5279      &          *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5280         s1=(1+x(63))/(0.1d0 + dscp1)
5281         s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5282         s2=(1+x(65))/(0.1d0 + dscp2)
5283         s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5284         sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5285      & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5286 c        write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5287 c     &   sumene4,
5288 c     &   dscp1,dscp2,sumene
5289 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5290         escloc = escloc + sumene
5291 c        write (2,*) "i",i," escloc",sumene,escloc
5292 #ifdef DEBUG
5293 C
5294 C This section to check the numerical derivatives of the energy of ith side
5295 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5296 C #define DEBUG in the code to turn it on.
5297 C
5298         write (2,*) "sumene               =",sumene
5299         aincr=1.0d-7
5300         xxsave=xx
5301         xx=xx+aincr
5302         write (2,*) xx,yy,zz
5303         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5304         de_dxx_num=(sumenep-sumene)/aincr
5305         xx=xxsave
5306         write (2,*) "xx+ sumene from enesc=",sumenep
5307         yysave=yy
5308         yy=yy+aincr
5309         write (2,*) xx,yy,zz
5310         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5311         de_dyy_num=(sumenep-sumene)/aincr
5312         yy=yysave
5313         write (2,*) "yy+ sumene from enesc=",sumenep
5314         zzsave=zz
5315         zz=zz+aincr
5316         write (2,*) xx,yy,zz
5317         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5318         de_dzz_num=(sumenep-sumene)/aincr
5319         zz=zzsave
5320         write (2,*) "zz+ sumene from enesc=",sumenep
5321         costsave=cost2tab(i+1)
5322         sintsave=sint2tab(i+1)
5323         cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5324         sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5325         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5326         de_dt_num=(sumenep-sumene)/aincr
5327         write (2,*) " t+ sumene from enesc=",sumenep
5328         cost2tab(i+1)=costsave
5329         sint2tab(i+1)=sintsave
5330 C End of diagnostics section.
5331 #endif
5332 C
5333 C Compute the gradient of esc
5334 C
5335         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5336         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5337         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5338         pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5339         pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5340         pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5341         pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5342         pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5343         pom1=(sumene3*sint2tab(i+1)+sumene1)
5344      &     *(pom_s1/dscp1+pom_s16*dscp1**4)
5345         pom2=(sumene4*cost2tab(i+1)+sumene2)
5346      &     *(pom_s2/dscp2+pom_s26*dscp2**4)
5347         sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5348         sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5349      &  +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5350      &  +x(40)*yy*zz
5351         sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5352         sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5353      &  +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5354      &  +x(60)*yy*zz
5355         de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5356      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5357      &        +(pom1+pom2)*pom_dx
5358 #ifdef DEBUG
5359         write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5360 #endif
5361 C
5362         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5363         sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5364      &  +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5365      &  +x(40)*xx*zz
5366         sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5367         sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5368      &  +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5369      &  +x(59)*zz**2 +x(60)*xx*zz
5370         de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5371      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5372      &        +(pom1-pom2)*pom_dy
5373 #ifdef DEBUG
5374         write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5375 #endif
5376 C
5377         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5378      &  +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5379      &  +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5380      &  +(x(4) + 2*x(7)*zz+  x(8)*xx + x(10)*yy)*(s1+s1_6)
5381      &  +(x(44)+2*x(47)*zz +x(48)*xx   +x(50)*yy  +3*x(53)*zz**2
5382      &  +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5383      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5384      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
5385 #ifdef DEBUG
5386         write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5387 #endif
5388 C
5389         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5390      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5391      &  +pom1*pom_dt1+pom2*pom_dt2
5392 #ifdef DEBUG
5393         write(2,*), "de_dt = ", de_dt,de_dt_num
5394 #endif
5395 c
5396 C
5397        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5398        cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5399        cosfac2xx=cosfac2*xx
5400        sinfac2yy=sinfac2*yy
5401        do k = 1,3
5402          dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5403      &      vbld_inv(i+1)
5404          dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5405      &      vbld_inv(i)
5406          pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5407          pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5408 c         write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5409 c     &    " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5410 c         write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5411 c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5412          dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5413          dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5414          dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5415          dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5416          dZZ_Ci1(k)=0.0d0
5417          dZZ_Ci(k)=0.0d0
5418          do j=1,3
5419            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5420            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5421          enddo
5422
5423          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5424          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5425          dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5426 c
5427          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5428          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5429        enddo
5430
5431        do k=1,3
5432          dXX_Ctab(k,i)=dXX_Ci(k)
5433          dXX_C1tab(k,i)=dXX_Ci1(k)
5434          dYY_Ctab(k,i)=dYY_Ci(k)
5435          dYY_C1tab(k,i)=dYY_Ci1(k)
5436          dZZ_Ctab(k,i)=dZZ_Ci(k)
5437          dZZ_C1tab(k,i)=dZZ_Ci1(k)
5438          dXX_XYZtab(k,i)=dXX_XYZ(k)
5439          dYY_XYZtab(k,i)=dYY_XYZ(k)
5440          dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5441        enddo
5442
5443        do k = 1,3
5444 c         write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5445 c     &    dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5446 c         write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5447 c     &    dyy_ci(k)," dzz_ci",dzz_ci(k)
5448 c         write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5449 c     &    dt_dci(k)
5450 c         write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5451 c     &    dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5452          gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5453      &    +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5454          gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5455      &    +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5456          gsclocx(k,i)=                 de_dxx*dxx_XYZ(k)
5457      &    +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5458        enddo
5459 c       write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5460 c     &  (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5461
5462 C to check gradient call subroutine check_grad
5463
5464     1 continue
5465       enddo
5466       return
5467       end
5468 c------------------------------------------------------------------------------
5469       double precision function enesc(x,xx,yy,zz,cost2,sint2)
5470       implicit none
5471       double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5472      & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5473       sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
5474      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
5475      &   + x(10)*yy*zz
5476       sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5477      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5478      & + x(20)*yy*zz
5479       sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5480      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5481      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5482      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5483      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5484      &  +x(40)*xx*yy*zz
5485       sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5486      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5487      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5488      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5489      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5490      &  +x(60)*xx*yy*zz
5491       dsc_i   = 0.743d0+x(61)
5492       dp2_i   = 1.9d0+x(62)
5493       dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5494      &          *(xx*cost2+yy*sint2))
5495       dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5496      &          *(xx*cost2-yy*sint2))
5497       s1=(1+x(63))/(0.1d0 + dscp1)
5498       s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5499       s2=(1+x(65))/(0.1d0 + dscp2)
5500       s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5501       sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5502      & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5503       enesc=sumene
5504       return
5505       end
5506 #endif
5507 c------------------------------------------------------------------------------
5508       subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5509 C
5510 C This procedure calculates two-body contact function g(rij) and its derivative:
5511 C
5512 C           eps0ij                                     !       x < -1
5513 C g(rij) =  esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5)  ! -1 =< x =< 1
5514 C            0                                         !       x > 1
5515 C
5516 C where x=(rij-r0ij)/delta
5517 C
5518 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5519 C
5520       implicit none
5521       double precision rij,r0ij,eps0ij,fcont,fprimcont
5522       double precision x,x2,x4,delta
5523 c     delta=0.02D0*r0ij
5524 c      delta=0.2D0*r0ij
5525       x=(rij-r0ij)/delta
5526       if (x.lt.-1.0D0) then
5527         fcont=eps0ij
5528         fprimcont=0.0D0
5529       else if (x.le.1.0D0) then
5530         x2=x*x
5531         x4=x2*x2
5532         fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5533         fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5534       else
5535         fcont=0.0D0
5536         fprimcont=0.0D0
5537       endif
5538       return
5539       end
5540 c------------------------------------------------------------------------------
5541       subroutine splinthet(theti,delta,ss,ssder)
5542       implicit real*8 (a-h,o-z)
5543       include 'DIMENSIONS'
5544       include 'COMMON.VAR'
5545       include 'COMMON.GEO'
5546       thetup=pi-delta
5547       thetlow=delta
5548       if (theti.gt.pipol) then
5549         call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5550       else
5551         call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5552         ssder=-ssder
5553       endif
5554       return
5555       end
5556 c------------------------------------------------------------------------------
5557       subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5558       implicit none
5559       double precision x,x0,delta,f0,f1,fprim0,f,fprim
5560       double precision ksi,ksi2,ksi3,a1,a2,a3
5561       a1=fprim0*delta/(f1-f0)
5562       a2=3.0d0-2.0d0*a1
5563       a3=a1-2.0d0
5564       ksi=(x-x0)/delta
5565       ksi2=ksi*ksi
5566       ksi3=ksi2*ksi
5567       f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5568       fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5569       return
5570       end
5571 c------------------------------------------------------------------------------
5572       subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5573       implicit none
5574       double precision x,x0,delta,f0x,f1x,fprim0x,fx
5575       double precision ksi,ksi2,ksi3,a1,a2,a3
5576       ksi=(x-x0)/delta
5577       ksi2=ksi*ksi
5578       ksi3=ksi2*ksi
5579       a1=fprim0x*delta
5580       a2=3*(f1x-f0x)-2*fprim0x*delta
5581       a3=fprim0x*delta-2*(f1x-f0x)
5582       fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5583       return
5584       end
5585 C-----------------------------------------------------------------------------
5586 #ifdef CRYST_TOR
5587 C-----------------------------------------------------------------------------
5588       subroutine etor(etors,edihcnstr)
5589       implicit real*8 (a-h,o-z)
5590       include 'DIMENSIONS'
5591       include 'COMMON.VAR'
5592       include 'COMMON.GEO'
5593       include 'COMMON.LOCAL'
5594       include 'COMMON.TORSION'
5595       include 'COMMON.INTERACT'
5596       include 'COMMON.DERIV'
5597       include 'COMMON.CHAIN'
5598       include 'COMMON.NAMES'
5599       include 'COMMON.IOUNITS'
5600       include 'COMMON.FFIELD'
5601       include 'COMMON.TORCNSTR'
5602       include 'COMMON.CONTROL'
5603       logical lprn
5604 C Set lprn=.true. for debugging
5605       lprn=.false.
5606 c      lprn=.true.
5607       etors=0.0D0
5608       do i=iphi_start,iphi_end
5609       etors_ii=0.0D0
5610         itori=itortyp(itype(i-2))
5611         itori1=itortyp(itype(i-1))
5612         phii=phi(i)
5613         gloci=0.0D0
5614 C Proline-Proline pair is a special case...
5615         if (itori.eq.3 .and. itori1.eq.3) then
5616           if (phii.gt.-dwapi3) then
5617             cosphi=dcos(3*phii)
5618             fac=1.0D0/(1.0D0-cosphi)
5619             etorsi=v1(1,3,3)*fac
5620             etorsi=etorsi+etorsi
5621             etors=etors+etorsi-v1(1,3,3)
5622             if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5623             gloci=gloci-3*fac*etorsi*dsin(3*phii)
5624           endif
5625           do j=1,3
5626             v1ij=v1(j+1,itori,itori1)
5627             v2ij=v2(j+1,itori,itori1)
5628             cosphi=dcos(j*phii)
5629             sinphi=dsin(j*phii)
5630             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5631             if (energy_dec) etors_ii=etors_ii+
5632      &                              v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5633             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5634           enddo
5635         else
5636           do j=1,nterm_old
5637             v1ij=v1(j,itori,itori1)
5638             v2ij=v2(j,itori,itori1)
5639             cosphi=dcos(j*phii)
5640             sinphi=dsin(j*phii)
5641             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5642             if (energy_dec) etors_ii=etors_ii+
5643      &                  v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5644             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5645           enddo
5646         endif
5647         if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5648      &        'etor',i,etors_ii
5649         if (lprn)
5650      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5651      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5652      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5653         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5654 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5655       enddo
5656 ! 6/20/98 - dihedral angle constraints
5657       edihcnstr=0.0d0
5658       do i=1,ndih_constr
5659         itori=idih_constr(i)
5660         phii=phi(itori)
5661         difi=phii-phi0(i)
5662         if (difi.gt.drange(i)) then
5663           difi=difi-drange(i)
5664           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5665           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5666         else if (difi.lt.-drange(i)) then
5667           difi=difi+drange(i)
5668           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5669           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5670         endif
5671 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5672 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5673       enddo
5674 !      write (iout,*) 'edihcnstr',edihcnstr
5675       return
5676       end
5677 c------------------------------------------------------------------------------
5678       subroutine etor_d(etors_d)
5679       etors_d=0.0d0
5680       return
5681       end
5682 c----------------------------------------------------------------------------
5683 #else
5684       subroutine etor(etors,edihcnstr)
5685       implicit real*8 (a-h,o-z)
5686       include 'DIMENSIONS'
5687       include 'COMMON.VAR'
5688       include 'COMMON.GEO'
5689       include 'COMMON.LOCAL'
5690       include 'COMMON.TORSION'
5691       include 'COMMON.INTERACT'
5692       include 'COMMON.DERIV'
5693       include 'COMMON.CHAIN'
5694       include 'COMMON.NAMES'
5695       include 'COMMON.IOUNITS'
5696       include 'COMMON.FFIELD'
5697       include 'COMMON.TORCNSTR'
5698       include 'COMMON.CONTROL'
5699       logical lprn
5700 C Set lprn=.true. for debugging
5701       lprn=.false.
5702 c     lprn=.true.
5703       etors=0.0D0
5704       do i=iphi_start,iphi_end
5705       etors_ii=0.0D0
5706         itori=itortyp(itype(i-2))
5707         itori1=itortyp(itype(i-1))
5708         phii=phi(i)
5709         gloci=0.0D0
5710 C Regular cosine and sine terms
5711         do j=1,nterm(itori,itori1)
5712           v1ij=v1(j,itori,itori1)
5713           v2ij=v2(j,itori,itori1)
5714           cosphi=dcos(j*phii)
5715           sinphi=dsin(j*phii)
5716           etors=etors+v1ij*cosphi+v2ij*sinphi
5717           if (energy_dec) etors_ii=etors_ii+
5718      &                v1ij*cosphi+v2ij*sinphi
5719           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5720         enddo
5721 C Lorentz terms
5722 C                         v1
5723 C  E = SUM ----------------------------------- - v1
5724 C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5725 C
5726         cosphi=dcos(0.5d0*phii)
5727         sinphi=dsin(0.5d0*phii)
5728         do j=1,nlor(itori,itori1)
5729           vl1ij=vlor1(j,itori,itori1)
5730           vl2ij=vlor2(j,itori,itori1)
5731           vl3ij=vlor3(j,itori,itori1)
5732           pom=vl2ij*cosphi+vl3ij*sinphi
5733           pom1=1.0d0/(pom*pom+1.0d0)
5734           etors=etors+vl1ij*pom1
5735           if (energy_dec) etors_ii=etors_ii+
5736      &                vl1ij*pom1
5737           pom=-pom*pom1*pom1
5738           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5739         enddo
5740 C Subtract the constant term
5741         etors=etors-v0(itori,itori1)
5742           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5743      &         'etor',i,etors_ii-v0(itori,itori1)
5744         if (lprn)
5745      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5746      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5747      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5748         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5749 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5750       enddo
5751 ! 6/20/98 - dihedral angle constraints
5752       edihcnstr=0.0d0
5753 c      do i=1,ndih_constr
5754       do i=idihconstr_start,idihconstr_end
5755         itori=idih_constr(i)
5756         phii=phi(itori)
5757         difi=pinorm(phii-phi0(i))
5758         if (difi.gt.drange(i)) then
5759           difi=difi-drange(i)
5760           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5761           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5762         else if (difi.lt.-drange(i)) then
5763           difi=difi+drange(i)
5764           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5765           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5766         else
5767           difi=0.0
5768         endif
5769 cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5770 cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
5771 cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5772       enddo
5773 cd       write (iout,*) 'edihcnstr',edihcnstr
5774       return
5775       end
5776 c----------------------------------------------------------------------------
5777       subroutine etor_d(etors_d)
5778 C 6/23/01 Compute double torsional energy
5779       implicit real*8 (a-h,o-z)
5780       include 'DIMENSIONS'
5781       include 'COMMON.VAR'
5782       include 'COMMON.GEO'
5783       include 'COMMON.LOCAL'
5784       include 'COMMON.TORSION'
5785       include 'COMMON.INTERACT'
5786       include 'COMMON.DERIV'
5787       include 'COMMON.CHAIN'
5788       include 'COMMON.NAMES'
5789       include 'COMMON.IOUNITS'
5790       include 'COMMON.FFIELD'
5791       include 'COMMON.TORCNSTR'
5792       logical lprn
5793 C Set lprn=.true. for debugging
5794       lprn=.false.
5795 c     lprn=.true.
5796       etors_d=0.0D0
5797       do i=iphid_start,iphid_end
5798         itori=itortyp(itype(i-2))
5799         itori1=itortyp(itype(i-1))
5800         itori2=itortyp(itype(i))
5801         iblock=1
5802         if (iabs(itype(i+1).eq.20)) iblock=2
5803         phii=phi(i)
5804         phii1=phi(i+1)
5805         gloci1=0.0D0
5806         gloci2=0.0D0
5807 C Regular cosine and sine terms
5808         do j=1,ntermd_1(itori,itori1,itori2,iblock)
5809           v1cij=v1c(1,j,itori,itori1,itori2,iblock)
5810           v1sij=v1s(1,j,itori,itori1,itori2,iblock)
5811           v2cij=v1c(2,j,itori,itori1,itori2,iblock)
5812           v2sij=v1s(2,j,itori,itori1,itori2,iblock)
5813           cosphi1=dcos(j*phii)
5814           sinphi1=dsin(j*phii)
5815           cosphi2=dcos(j*phii1)
5816           sinphi2=dsin(j*phii1)
5817           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5818      &     v2cij*cosphi2+v2sij*sinphi2
5819           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5820           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5821         enddo
5822         do k=2,ntermd_2(itori,itori1,itori2,iblock)
5823           do l=1,k-1
5824             v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
5825             v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
5826             v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
5827             v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
5828             cosphi1p2=dcos(l*phii+(k-l)*phii1)
5829             cosphi1m2=dcos(l*phii-(k-l)*phii1)
5830             sinphi1p2=dsin(l*phii+(k-l)*phii1)
5831             sinphi1m2=dsin(l*phii-(k-l)*phii1)
5832             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5833      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
5834             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5835      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5836             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5837      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5838           enddo
5839         enddo
5840         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5841         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5842       enddo
5843       return
5844       end
5845 #endif
5846 c------------------------------------------------------------------------------
5847       subroutine eback_sc_corr(esccor)
5848 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5849 c        conformational states; temporarily implemented as differences
5850 c        between UNRES torsional potentials (dependent on three types of
5851 c        residues) and the torsional potentials dependent on all 20 types
5852 c        of residues computed from AM1  energy surfaces of terminally-blocked
5853 c        amino-acid residues.
5854       implicit real*8 (a-h,o-z)
5855       include 'DIMENSIONS'
5856       include 'COMMON.VAR'
5857       include 'COMMON.GEO'
5858       include 'COMMON.LOCAL'
5859       include 'COMMON.TORSION'
5860       include 'COMMON.SCCOR'
5861       include 'COMMON.INTERACT'
5862       include 'COMMON.DERIV'
5863       include 'COMMON.CHAIN'
5864       include 'COMMON.NAMES'
5865       include 'COMMON.IOUNITS'
5866       include 'COMMON.FFIELD'
5867       include 'COMMON.CONTROL'
5868       logical lprn
5869 C Set lprn=.true. for debugging
5870       lprn=.false.
5871 c      lprn=.true.
5872 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5873       esccor=0.0D0
5874       do i=iphi_start,iphi_end
5875         esccor_ii=0.0D0
5876         itori=itype(i-2)
5877         itori1=itype(i-1)
5878         phii=phi(i)
5879         gloci=0.0D0
5880         do j=1,nterm_sccor
5881           v1ij=v1sccor(j,itori,itori1)
5882           v2ij=v2sccor(j,itori,itori1)
5883           cosphi=dcos(j*phii)
5884           sinphi=dsin(j*phii)
5885           esccor=esccor+v1ij*cosphi+v2ij*sinphi
5886           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5887         enddo
5888         if (lprn)
5889      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5890      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5891      &  (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
5892         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
5893       enddo
5894       return
5895       end
5896 c----------------------------------------------------------------------------
5897       subroutine multibody(ecorr)
5898 C This subroutine calculates multi-body contributions to energy following
5899 C the idea of Skolnick et al. If side chains I and J make a contact and
5900 C at the same time side chains I+1 and J+1 make a contact, an extra
5901 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
5902       implicit real*8 (a-h,o-z)
5903       include 'DIMENSIONS'
5904       include 'COMMON.IOUNITS'
5905       include 'COMMON.DERIV'
5906       include 'COMMON.INTERACT'
5907       include 'COMMON.CONTACTS'
5908 #ifdef MOMENT
5909       include 'COMMON.CONTACTS.MOMENT'
5910 #endif
5911       double precision gx(3),gx1(3)
5912       logical lprn
5913
5914 C Set lprn=.true. for debugging
5915       lprn=.false.
5916
5917       if (lprn) then
5918         write (iout,'(a)') 'Contact function values:'
5919         do i=nnt,nct-2
5920           write (iout,'(i2,20(1x,i2,f10.5))')
5921      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
5922         enddo
5923       endif
5924       ecorr=0.0D0
5925       do i=nnt,nct
5926         do j=1,3
5927           gradcorr(j,i)=0.0D0
5928           gradxorr(j,i)=0.0D0
5929         enddo
5930       enddo
5931       do i=nnt,nct-2
5932
5933         DO ISHIFT = 3,4
5934
5935         i1=i+ishift
5936         num_conti=num_cont(i)
5937         num_conti1=num_cont(i1)
5938         do jj=1,num_conti
5939           j=jcont(jj,i)
5940           do kk=1,num_conti1
5941             j1=jcont(kk,i1)
5942             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
5943 cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5944 cd   &                   ' ishift=',ishift
5945 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
5946 C The system gains extra energy.
5947               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
5948             endif   ! j1==j+-ishift
5949           enddo     ! kk
5950         enddo       ! jj
5951
5952         ENDDO ! ISHIFT
5953
5954       enddo         ! i
5955       return
5956       end
5957 c------------------------------------------------------------------------------
5958       double precision function esccorr(i,j,k,l,jj,kk)
5959       implicit real*8 (a-h,o-z)
5960       include 'DIMENSIONS'
5961       include 'COMMON.IOUNITS'
5962       include 'COMMON.DERIV'
5963       include 'COMMON.INTERACT'
5964       include 'COMMON.CONTACTS'
5965 #ifdef MOMENT
5966       include 'COMMON.CONTACTS.MOMENT'
5967 #endif
5968       double precision gx(3),gx1(3)
5969       logical lprn
5970       lprn=.false.
5971       eij=facont(jj,i)
5972       ekl=facont(kk,k)
5973 cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
5974 C Calculate the multi-body contribution to energy.
5975 C Calculate multi-body contributions to the gradient.
5976 cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
5977 cd   & k,l,(gacont(m,kk,k),m=1,3)
5978       do m=1,3
5979         gx(m) =ekl*gacont(m,jj,i)
5980         gx1(m)=eij*gacont(m,kk,k)
5981         gradxorr(m,i)=gradxorr(m,i)-gx(m)
5982         gradxorr(m,j)=gradxorr(m,j)+gx(m)
5983         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
5984         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
5985       enddo
5986       do m=i,j-1
5987         do ll=1,3
5988           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
5989         enddo
5990       enddo
5991       do m=k,l-1
5992         do ll=1,3
5993           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
5994         enddo
5995       enddo
5996       esccorr=-eij*ekl
5997       return
5998       end
5999 c------------------------------------------------------------------------------
6000       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6001 C This subroutine calculates multi-body contributions to hydrogen-bonding
6002       implicit real*8 (a-h,o-z)
6003       include 'DIMENSIONS'
6004       include 'COMMON.IOUNITS'
6005 #ifdef MPI
6006       include "mpif.h"
6007       parameter (max_cont=maxconts)
6008       parameter (max_dim=26)
6009       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6010       double precision zapas(max_dim,maxconts,max_fg_procs),
6011      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6012       common /przechowalnia/ zapas
6013       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6014      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6015 #endif
6016       include 'COMMON.SETUP'
6017       include 'COMMON.FFIELD'
6018       include 'COMMON.DERIV'
6019       include 'COMMON.INTERACT'
6020       include 'COMMON.CONTACTS'
6021 #ifdef MOMENT
6022       include 'COMMON.CONTACTS.MOMENT'
6023 #endif
6024       include 'COMMON.CONTROL'
6025       include 'COMMON.LOCAL'
6026       double precision gx(3),gx1(3),time00
6027       logical lprn,ldone
6028
6029 C Set lprn=.true. for debugging
6030       lprn=.false.
6031 #ifdef MPI
6032       n_corr=0
6033       n_corr1=0
6034       if (nfgtasks.le.1) goto 30
6035       if (lprn) then
6036         write (iout,'(a)') 'Contact function values before RECEIVE:'
6037         do i=nnt,nct-2
6038           write (iout,'(2i3,50(1x,i2,f5.2))')
6039      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6040      &    j=1,num_cont_hb(i))
6041         enddo
6042       endif
6043       call flush(iout)
6044       do i=1,ntask_cont_from
6045         ncont_recv(i)=0
6046       enddo
6047       do i=1,ntask_cont_to
6048         ncont_sent(i)=0
6049       enddo
6050 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6051 c     & ntask_cont_to
6052 C Make the list of contacts to send to send to other procesors
6053 c      write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6054 c      call flush(iout)
6055       do i=iturn3_start,iturn3_end
6056 c        write (iout,*) "make contact list turn3",i," num_cont",
6057 c     &    num_cont_hb(i)
6058         call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6059       enddo
6060       do i=iturn4_start,iturn4_end
6061 c        write (iout,*) "make contact list turn4",i," num_cont",
6062 c     &   num_cont_hb(i)
6063         call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6064       enddo
6065       do ii=1,nat_sent
6066         i=iat_sent(ii)
6067 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6068 c     &    num_cont_hb(i)
6069         do j=1,num_cont_hb(i)
6070         do k=1,4
6071           jjc=jcont_hb(j,i)
6072           iproc=iint_sent_local(k,jjc,ii)
6073 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6074           if (iproc.gt.0) then
6075             ncont_sent(iproc)=ncont_sent(iproc)+1
6076             nn=ncont_sent(iproc)
6077             zapas(1,nn,iproc)=i
6078             zapas(2,nn,iproc)=jjc
6079             zapas(3,nn,iproc)=facont_hb(j,i)
6080             zapas(4,nn,iproc)=ees0p(j,i)
6081             zapas(5,nn,iproc)=ees0m(j,i)
6082             zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6083             zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6084             zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6085             zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6086             zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6087             zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6088             zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6089             zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6090             zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6091             zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6092             zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6093             zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6094             zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6095             zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6096             zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6097             zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6098             zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6099             zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6100             zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6101             zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6102             zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6103           endif
6104         enddo
6105         enddo
6106       enddo
6107       if (lprn) then
6108       write (iout,*)
6109      &  "Numbers of contacts to be sent to other processors",
6110      &  (ncont_sent(i),i=1,ntask_cont_to)
6111       write (iout,*) "Contacts sent"
6112       do ii=1,ntask_cont_to
6113         nn=ncont_sent(ii)
6114         iproc=itask_cont_to(ii)
6115         write (iout,*) nn," contacts to processor",iproc,
6116      &   " of CONT_TO_COMM group"
6117         do i=1,nn
6118           write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6119         enddo
6120       enddo
6121       call flush(iout)
6122       endif
6123       CorrelType=477
6124       CorrelID=fg_rank+1
6125       CorrelType1=478
6126       CorrelID1=nfgtasks+fg_rank+1
6127       ireq=0
6128 C Receive the numbers of needed contacts from other processors
6129       do ii=1,ntask_cont_from
6130         iproc=itask_cont_from(ii)
6131         ireq=ireq+1
6132         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6133      &    FG_COMM,req(ireq),IERR)
6134       enddo
6135 c      write (iout,*) "IRECV ended"
6136 c      call flush(iout)
6137 C Send the number of contacts needed by other processors
6138       do ii=1,ntask_cont_to
6139         iproc=itask_cont_to(ii)
6140         ireq=ireq+1
6141         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6142      &    FG_COMM,req(ireq),IERR)
6143       enddo
6144 c      write (iout,*) "ISEND ended"
6145 c      write (iout,*) "number of requests (nn)",ireq
6146       call flush(iout)
6147       if (ireq.gt.0)
6148      &  call MPI_Waitall(ireq,req,status_array,ierr)
6149 c      write (iout,*)
6150 c     &  "Numbers of contacts to be received from other processors",
6151 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6152 c      call flush(iout)
6153 C Receive contacts
6154       ireq=0
6155       do ii=1,ntask_cont_from
6156         iproc=itask_cont_from(ii)
6157         nn=ncont_recv(ii)
6158 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6159 c     &   " of CONT_TO_COMM group"
6160         call flush(iout)
6161         if (nn.gt.0) then
6162           ireq=ireq+1
6163           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6164      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6165 c          write (iout,*) "ireq,req",ireq,req(ireq)
6166         endif
6167       enddo
6168 C Send the contacts to processors that need them
6169       do ii=1,ntask_cont_to
6170         iproc=itask_cont_to(ii)
6171         nn=ncont_sent(ii)
6172 c        write (iout,*) nn," contacts to processor",iproc,
6173 c     &   " of CONT_TO_COMM group"
6174         if (nn.gt.0) then
6175           ireq=ireq+1
6176           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6177      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6178 c          write (iout,*) "ireq,req",ireq,req(ireq)
6179 c          do i=1,nn
6180 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6181 c          enddo
6182         endif
6183       enddo
6184 c      write (iout,*) "number of requests (contacts)",ireq
6185 c      write (iout,*) "req",(req(i),i=1,4)
6186 c      call flush(iout)
6187       if (ireq.gt.0)
6188      & call MPI_Waitall(ireq,req,status_array,ierr)
6189       do iii=1,ntask_cont_from
6190         iproc=itask_cont_from(iii)
6191         nn=ncont_recv(iii)
6192         if (lprn) then
6193         write (iout,*) "Received",nn," contacts from processor",iproc,
6194      &   " of CONT_FROM_COMM group"
6195         call flush(iout)
6196         do i=1,nn
6197           write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6198         enddo
6199         call flush(iout)
6200         endif
6201         do i=1,nn
6202           ii=zapas_recv(1,i,iii)
6203 c Flag the received contacts to prevent double-counting
6204           jj=-zapas_recv(2,i,iii)
6205 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6206 c          call flush(iout)
6207           nnn=num_cont_hb(ii)+1
6208           num_cont_hb(ii)=nnn
6209           jcont_hb(nnn,ii)=jj
6210           facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6211           ees0p(nnn,ii)=zapas_recv(4,i,iii)
6212           ees0m(nnn,ii)=zapas_recv(5,i,iii)
6213           gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6214           gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6215           gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6216           gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6217           gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6218           gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6219           gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6220           gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6221           gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6222           gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6223           gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6224           gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6225           gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6226           gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6227           gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6228           gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6229           gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6230           gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6231           gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6232           gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6233           gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6234         enddo
6235       enddo
6236       call flush(iout)
6237       if (lprn) then
6238         write (iout,'(a)') 'Contact function values after receive:'
6239         do i=nnt,nct-2
6240           write (iout,'(2i3,50(1x,i3,f5.2))')
6241      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6242      &    j=1,num_cont_hb(i))
6243         enddo
6244         call flush(iout)
6245       endif
6246    30 continue
6247 #endif
6248       if (lprn) then
6249         write (iout,'(a)') 'Contact function values:'
6250         do i=nnt,nct-2
6251           write (iout,'(2i3,50(1x,i3,f5.2))')
6252      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6253      &    j=1,num_cont_hb(i))
6254         enddo
6255       endif
6256       ecorr=0.0D0
6257 C Remove the loop below after debugging !!!
6258       do i=nnt,nct
6259         do j=1,3
6260           gradcorr(j,i)=0.0D0
6261           gradxorr(j,i)=0.0D0
6262         enddo
6263       enddo
6264 C Calculate the local-electrostatic correlation terms
6265       do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6266         i1=i+1
6267         num_conti=num_cont_hb(i)
6268         num_conti1=num_cont_hb(i+1)
6269         do jj=1,num_conti
6270           j=jcont_hb(jj,i)
6271           jp=iabs(j)
6272           do kk=1,num_conti1
6273             j1=jcont_hb(kk,i1)
6274             jp1=iabs(j1)
6275 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6276 c     &         ' jj=',jj,' kk=',kk
6277             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6278      &          .or. j.lt.0 .and. j1.gt.0) .and.
6279      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6280 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6281 C The system gains extra energy.
6282               ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6283               if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6284      &            'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6285               n_corr=n_corr+1
6286             else if (j1.eq.j) then
6287 C Contacts I-J and I-(J+1) occur simultaneously.
6288 C The system loses extra energy.
6289 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6290             endif
6291           enddo ! kk
6292           do kk=1,num_conti
6293             j1=jcont_hb(kk,i)
6294 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6295 c    &         ' jj=',jj,' kk=',kk
6296             if (j1.eq.j+1) then
6297 C Contacts I-J and (I+1)-J occur simultaneously.
6298 C The system loses extra energy.
6299 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6300             endif ! j1==j+1
6301           enddo ! kk
6302         enddo ! jj
6303       enddo ! i
6304       return
6305       end
6306 c------------------------------------------------------------------------------
6307       subroutine add_hb_contact(ii,jj,itask)
6308       implicit real*8 (a-h,o-z)
6309       include "DIMENSIONS"
6310       include "COMMON.IOUNITS"
6311       integer max_cont
6312       integer max_dim
6313       parameter (max_cont=maxconts)
6314       parameter (max_dim=26)
6315       include "COMMON.CONTACTS"
6316 #ifdef MOMENT
6317       include 'COMMON.CONTACTS.MOMENT'
6318 #endif
6319       double precision zapas(max_dim,maxconts,max_fg_procs),
6320      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6321       common /przechowalnia/ zapas
6322       integer i,j,ii,jj,iproc,itask(4),nn
6323 c      write (iout,*) "itask",itask
6324       do i=1,2
6325         iproc=itask(i)
6326         if (iproc.gt.0) then
6327           do j=1,num_cont_hb(ii)
6328             jjc=jcont_hb(j,ii)
6329 c            write (iout,*) "i",ii," j",jj," jjc",jjc
6330             if (jjc.eq.jj) then
6331               ncont_sent(iproc)=ncont_sent(iproc)+1
6332               nn=ncont_sent(iproc)
6333               zapas(1,nn,iproc)=ii
6334               zapas(2,nn,iproc)=jjc
6335               zapas(3,nn,iproc)=facont_hb(j,ii)
6336               zapas(4,nn,iproc)=ees0p(j,ii)
6337               zapas(5,nn,iproc)=ees0m(j,ii)
6338               zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6339               zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6340               zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6341               zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6342               zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6343               zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6344               zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6345               zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6346               zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6347               zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6348               zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6349               zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6350               zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6351               zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6352               zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6353               zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6354               zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6355               zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6356               zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6357               zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6358               zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6359               exit
6360             endif
6361           enddo
6362         endif
6363       enddo
6364       return
6365       end
6366 c------------------------------------------------------------------------------
6367       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6368      &  n_corr1)
6369 C This subroutine calculates multi-body contributions to hydrogen-bonding
6370       implicit real*8 (a-h,o-z)
6371       include 'DIMENSIONS'
6372       include 'COMMON.IOUNITS'
6373 #ifdef MPI
6374       include "mpif.h"
6375       parameter (max_cont=maxconts)
6376       parameter (max_dim=70)
6377       integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6378       double precision zapas(max_dim,maxconts,max_fg_procs),
6379      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6380       common /przechowalnia/ zapas
6381       integer status(MPI_STATUS_SIZE),req(maxconts*2),
6382      &  status_array(MPI_STATUS_SIZE,maxconts*2)
6383 #endif
6384       include 'COMMON.SETUP'
6385       include 'COMMON.FFIELD'
6386       include 'COMMON.DERIV'
6387       include 'COMMON.LOCAL'
6388       include 'COMMON.INTERACT'
6389       include 'COMMON.CONTACTS'
6390 #ifdef MOMENT
6391       include 'COMMON.CONTACTS.MOMENT'
6392 #endif
6393       include 'COMMON.CHAIN'
6394       include 'COMMON.CONTROL'
6395       double precision gx(3),gx1(3)
6396       integer num_cont_hb_old(maxres)
6397       logical lprn,ldone
6398       double precision eello4,eello5,eelo6,eello_turn6
6399       external eello4,eello5,eello6,eello_turn6
6400 C Set lprn=.true. for debugging
6401       lprn=.false.
6402       eturn6=0.0d0
6403 #ifdef MPI
6404       do i=1,nres
6405         num_cont_hb_old(i)=num_cont_hb(i)
6406       enddo
6407       n_corr=0
6408       n_corr1=0
6409       if (nfgtasks.le.1) goto 30
6410       if (lprn) then
6411         write (iout,'(a)') 'Contact function values before RECEIVE:'
6412         do i=nnt,nct-2
6413           write (iout,'(2i3,50(1x,i2,f5.2))')
6414      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6415      &    j=1,num_cont_hb(i))
6416         enddo
6417       endif
6418       call flush(iout)
6419       do i=1,ntask_cont_from
6420         ncont_recv(i)=0
6421       enddo
6422       do i=1,ntask_cont_to
6423         ncont_sent(i)=0
6424       enddo
6425 c      write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6426 c     & ntask_cont_to
6427 C Make the list of contacts to send to send to other procesors
6428       do i=iturn3_start,iturn3_end
6429 c        write (iout,*) "make contact list turn3",i," num_cont",
6430 c     &    num_cont_hb(i)
6431         call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6432       enddo
6433       do i=iturn4_start,iturn4_end
6434 c        write (iout,*) "make contact list turn4",i," num_cont",
6435 c     &   num_cont_hb(i)
6436         call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6437       enddo
6438       do ii=1,nat_sent
6439         i=iat_sent(ii)
6440 c        write (iout,*) "make contact list longrange",i,ii," num_cont",
6441 c     &    num_cont_hb(i)
6442         do j=1,num_cont_hb(i)
6443         do k=1,4
6444           jjc=jcont_hb(j,i)
6445           iproc=iint_sent_local(k,jjc,ii)
6446 c          write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6447           if (iproc.ne.0) then
6448             ncont_sent(iproc)=ncont_sent(iproc)+1
6449             nn=ncont_sent(iproc)
6450             zapas(1,nn,iproc)=i
6451             zapas(2,nn,iproc)=jjc
6452             zapas(3,nn,iproc)=d_cont(j,i)
6453             ind=3
6454             do kk=1,3
6455               ind=ind+1
6456               zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6457             enddo
6458             do kk=1,2
6459               do ll=1,2
6460                 ind=ind+1
6461                 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6462               enddo
6463             enddo
6464             do jj=1,5
6465               do kk=1,3
6466                 do ll=1,2
6467                   do mm=1,2
6468                     ind=ind+1
6469                     zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6470                   enddo
6471                 enddo
6472               enddo
6473             enddo
6474           endif
6475         enddo
6476         enddo
6477       enddo
6478       if (lprn) then
6479       write (iout,*)
6480      &  "Numbers of contacts to be sent to other processors",
6481      &  (ncont_sent(i),i=1,ntask_cont_to)
6482       write (iout,*) "Contacts sent"
6483       do ii=1,ntask_cont_to
6484         nn=ncont_sent(ii)
6485         iproc=itask_cont_to(ii)
6486         write (iout,*) nn," contacts to processor",iproc,
6487      &   " of CONT_TO_COMM group"
6488         do i=1,nn
6489           write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6490         enddo
6491       enddo
6492       call flush(iout)
6493       endif
6494       CorrelType=477
6495       CorrelID=fg_rank+1
6496       CorrelType1=478
6497       CorrelID1=nfgtasks+fg_rank+1
6498       ireq=0
6499 C Receive the numbers of needed contacts from other processors
6500       do ii=1,ntask_cont_from
6501         iproc=itask_cont_from(ii)
6502         ireq=ireq+1
6503         call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6504      &    FG_COMM,req(ireq),IERR)
6505       enddo
6506 c      write (iout,*) "IRECV ended"
6507 c      call flush(iout)
6508 C Send the number of contacts needed by other processors
6509       do ii=1,ntask_cont_to
6510         iproc=itask_cont_to(ii)
6511         ireq=ireq+1
6512         call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6513      &    FG_COMM,req(ireq),IERR)
6514       enddo
6515 c      write (iout,*) "ISEND ended"
6516 c      write (iout,*) "number of requests (nn)",ireq
6517       call flush(iout)
6518       if (ireq.gt.0)
6519      &  call MPI_Waitall(ireq,req,status_array,ierr)
6520 c      write (iout,*)
6521 c     &  "Numbers of contacts to be received from other processors",
6522 c     &  (ncont_recv(i),i=1,ntask_cont_from)
6523 c      call flush(iout)
6524 C Receive contacts
6525       ireq=0
6526       do ii=1,ntask_cont_from
6527         iproc=itask_cont_from(ii)
6528         nn=ncont_recv(ii)
6529 c        write (iout,*) "Receiving",nn," contacts from processor",iproc,
6530 c     &   " of CONT_TO_COMM group"
6531         call flush(iout)
6532         if (nn.gt.0) then
6533           ireq=ireq+1
6534           call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6535      &    MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6536 c          write (iout,*) "ireq,req",ireq,req(ireq)
6537         endif
6538       enddo
6539 C Send the contacts to processors that need them
6540       do ii=1,ntask_cont_to
6541         iproc=itask_cont_to(ii)
6542         nn=ncont_sent(ii)
6543 c        write (iout,*) nn," contacts to processor",iproc,
6544 c     &   " of CONT_TO_COMM group"
6545         if (nn.gt.0) then
6546           ireq=ireq+1
6547           call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6548      &      iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6549 c          write (iout,*) "ireq,req",ireq,req(ireq)
6550 c          do i=1,nn
6551 c            write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6552 c          enddo
6553         endif
6554       enddo
6555 c      write (iout,*) "number of requests (contacts)",ireq
6556 c      write (iout,*) "req",(req(i),i=1,4)
6557 c      call flush(iout)
6558       if (ireq.gt.0)
6559      & call MPI_Waitall(ireq,req,status_array,ierr)
6560       do iii=1,ntask_cont_from
6561         iproc=itask_cont_from(iii)
6562         nn=ncont_recv(iii)
6563         if (lprn) then
6564         write (iout,*) "Received",nn," contacts from processor",iproc,
6565      &   " of CONT_FROM_COMM group"
6566         call flush(iout)
6567         do i=1,nn
6568           write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6569         enddo
6570         call flush(iout)
6571         endif
6572         do i=1,nn
6573           ii=zapas_recv(1,i,iii)
6574 c Flag the received contacts to prevent double-counting
6575           jj=-zapas_recv(2,i,iii)
6576 c          write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6577 c          call flush(iout)
6578           nnn=num_cont_hb(ii)+1
6579           num_cont_hb(ii)=nnn
6580           jcont_hb(nnn,ii)=jj
6581           d_cont(nnn,ii)=zapas_recv(3,i,iii)
6582           ind=3
6583           do kk=1,3
6584             ind=ind+1
6585             grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6586           enddo
6587           do kk=1,2
6588             do ll=1,2
6589               ind=ind+1
6590               a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6591             enddo
6592           enddo
6593           do jj=1,5
6594             do kk=1,3
6595               do ll=1,2
6596                 do mm=1,2
6597                   ind=ind+1
6598                   a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6599                 enddo
6600               enddo
6601             enddo
6602           enddo
6603         enddo
6604       enddo
6605       call flush(iout)
6606       if (lprn) then
6607         write (iout,'(a)') 'Contact function values after receive:'
6608         do i=nnt,nct-2
6609           write (iout,'(2i3,50(1x,i3,5f6.3))')
6610      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6611      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6612         enddo
6613         call flush(iout)
6614       endif
6615    30 continue
6616 #endif
6617       if (lprn) then
6618         write (iout,'(a)') 'Contact function values:'
6619         do i=nnt,nct-2
6620           write (iout,'(2i3,50(1x,i2,5f6.3))')
6621      &    i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6622      &    ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6623         enddo
6624       endif
6625       ecorr=0.0D0
6626       ecorr5=0.0d0
6627       ecorr6=0.0d0
6628 C Remove the loop below after debugging !!!
6629       do i=nnt,nct
6630         do j=1,3
6631           gradcorr(j,i)=0.0D0
6632           gradxorr(j,i)=0.0D0
6633         enddo
6634       enddo
6635 C Calculate the dipole-dipole interaction energies
6636       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6637       do i=iatel_s,iatel_e+1
6638         num_conti=num_cont_hb(i)
6639         do jj=1,num_conti
6640           j=jcont_hb(jj,i)
6641 #ifdef MOMENT
6642           call dipole(i,j,jj)
6643 #endif
6644         enddo
6645       enddo
6646       endif
6647 C Calculate the local-electrostatic correlation terms
6648 c                write (iout,*) "gradcorr5 in eello5 before loop"
6649 c                do iii=1,nres
6650 c                  write (iout,'(i5,3f10.5)')
6651 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6652 c                enddo
6653       do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6654 c        write (iout,*) "corr loop i",i
6655         i1=i+1
6656         num_conti=num_cont_hb(i)
6657         num_conti1=num_cont_hb(i+1)
6658         do jj=1,num_conti
6659           j=jcont_hb(jj,i)
6660           jp=iabs(j)
6661           do kk=1,num_conti1
6662             j1=jcont_hb(kk,i1)
6663             jp1=iabs(j1)
6664 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6665 c     &         ' jj=',jj,' kk=',kk
6666 c            if (j1.eq.j+1 .or. j1.eq.j-1) then
6667             if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6668      &          .or. j.lt.0 .and. j1.gt.0) .and.
6669      &         (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6670 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6671 C The system gains extra energy.
6672               n_corr=n_corr+1
6673               sqd1=dsqrt(d_cont(jj,i))
6674               sqd2=dsqrt(d_cont(kk,i1))
6675               sred_geom = sqd1*sqd2
6676               IF (sred_geom.lt.cutoff_corr) THEN
6677                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6678      &            ekont,fprimcont)
6679 cd               write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6680 cd     &         ' jj=',jj,' kk=',kk
6681                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6682                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6683                 do l=1,3
6684                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6685                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6686                 enddo
6687                 n_corr1=n_corr1+1
6688 cd               write (iout,*) 'sred_geom=',sred_geom,
6689 cd     &          ' ekont=',ekont,' fprim=',fprimcont,
6690 cd     &          ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6691 cd               write (iout,*) "g_contij",g_contij
6692 cd               write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6693 cd               write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6694                 call calc_eello(i,jp,i+1,jp1,jj,kk)
6695                 if (wcorr4.gt.0.0d0)
6696      &            ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6697                   if (energy_dec.and.wcorr4.gt.0.0d0)
6698      1                 write (iout,'(a6,4i5,0pf7.3)')
6699      2                'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6700 c                write (iout,*) "gradcorr5 before eello5"
6701 c                do iii=1,nres
6702 c                  write (iout,'(i5,3f10.5)')
6703 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6704 c                enddo
6705                 if (wcorr5.gt.0.0d0)
6706      &            ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6707 c                write (iout,*) "gradcorr5 after eello5"
6708 c                do iii=1,nres
6709 c                  write (iout,'(i5,3f10.5)')
6710 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6711 c                enddo
6712                   if (energy_dec.and.wcorr5.gt.0.0d0)
6713      1                 write (iout,'(a6,4i5,0pf7.3)')
6714      2                'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6715 cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6716 cd                write(2,*)'ijkl',i,jp,i+1,jp1
6717                 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6718      &               .or. wturn6.eq.0.0d0))then
6719 cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6720                   ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6721                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6722      1                'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6723 cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6724 cd     &            'ecorr6=',ecorr6
6725 cd                write (iout,'(4e15.5)') sred_geom,
6726 cd     &          dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6727 cd     &          dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6728 cd     &          dabs(eello6(i,jp,i+1,jp1,jj,kk))
6729                 else if (wturn6.gt.0.0d0
6730      &            .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6731 cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6732                   eturn6=eturn6+eello_turn6(i,jj,kk)
6733                   if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6734      1                 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6735 cd                  write (2,*) 'multibody_eello:eturn6',eturn6
6736                 endif
6737               ENDIF
6738 1111          continue
6739             endif
6740           enddo ! kk
6741         enddo ! jj
6742       enddo ! i
6743       do i=1,nres
6744         num_cont_hb(i)=num_cont_hb_old(i)
6745       enddo
6746 c                write (iout,*) "gradcorr5 in eello5"
6747 c                do iii=1,nres
6748 c                  write (iout,'(i5,3f10.5)')
6749 c     &             iii,(gradcorr5(jjj,iii),jjj=1,3)
6750 c                enddo
6751       return
6752       end
6753 c------------------------------------------------------------------------------
6754       subroutine add_hb_contact_eello(ii,jj,itask)
6755       implicit real*8 (a-h,o-z)
6756       include "DIMENSIONS"
6757       include "COMMON.IOUNITS"
6758       integer max_cont
6759       integer max_dim
6760       parameter (max_cont=maxconts)
6761       parameter (max_dim=70)
6762       include "COMMON.CONTACTS"
6763 #ifdef MOMENT
6764       include 'COMMON.CONTACTS.MOMENT'
6765 #endif
6766       double precision zapas(max_dim,maxconts,max_fg_procs),
6767      &  zapas_recv(max_dim,maxconts,max_fg_procs)
6768       common /przechowalnia/ zapas
6769       integer i,j,ii,jj,iproc,itask(4),nn
6770 c      write (iout,*) "itask",itask
6771       do i=1,2
6772         iproc=itask(i)
6773         if (iproc.gt.0) then
6774           do j=1,num_cont_hb(ii)
6775             jjc=jcont_hb(j,ii)
6776 c            write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6777             if (jjc.eq.jj) then
6778               ncont_sent(iproc)=ncont_sent(iproc)+1
6779               nn=ncont_sent(iproc)
6780               zapas(1,nn,iproc)=ii
6781               zapas(2,nn,iproc)=jjc
6782               zapas(3,nn,iproc)=d_cont(j,ii)
6783               ind=3
6784               do kk=1,3
6785                 ind=ind+1
6786                 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6787               enddo
6788               do kk=1,2
6789                 do ll=1,2
6790                   ind=ind+1
6791                   zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6792                 enddo
6793               enddo
6794               do jj=1,5
6795                 do kk=1,3
6796                   do ll=1,2
6797                     do mm=1,2
6798                       ind=ind+1
6799                       zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6800                     enddo
6801                   enddo
6802                 enddo
6803               enddo
6804               exit
6805             endif
6806           enddo
6807         endif
6808       enddo
6809       return
6810       end
6811 c------------------------------------------------------------------------------
6812       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6813       implicit real*8 (a-h,o-z)
6814       include 'DIMENSIONS'
6815       include 'COMMON.IOUNITS'
6816       include 'COMMON.DERIV'
6817       include 'COMMON.INTERACT'
6818       include 'COMMON.CONTACTS'
6819 #ifdef MOMENT
6820       include 'COMMON.CONTACTS.MOMENT'
6821 #endif
6822       double precision gx(3),gx1(3)
6823       logical lprn
6824       lprn=.false.
6825       eij=facont_hb(jj,i)
6826       ekl=facont_hb(kk,k)
6827       ees0pij=ees0p(jj,i)
6828       ees0pkl=ees0p(kk,k)
6829       ees0mij=ees0m(jj,i)
6830       ees0mkl=ees0m(kk,k)
6831       ekont=eij*ekl
6832       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6833 cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6834 C Following 4 lines for diagnostics.
6835 cd    ees0pkl=0.0D0
6836 cd    ees0pij=1.0D0
6837 cd    ees0mkl=0.0D0
6838 cd    ees0mij=1.0D0
6839 c      write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6840 c     & 'Contacts ',i,j,
6841 c     & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6842 c     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6843 c     & 'gradcorr_long'
6844 C Calculate the multi-body contribution to energy.
6845 c      ecorr=ecorr+ekont*ees
6846 C Calculate multi-body contributions to the gradient.
6847       coeffpees0pij=coeffp*ees0pij
6848       coeffmees0mij=coeffm*ees0mij
6849       coeffpees0pkl=coeffp*ees0pkl
6850       coeffmees0mkl=coeffm*ees0mkl
6851       do ll=1,3
6852 cgrad        ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6853         gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6854      &  -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6855      &  coeffmees0mkl*gacontm_hb1(ll,jj,i))
6856         gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6857      &  -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6858      &  coeffmees0mkl*gacontm_hb2(ll,jj,i))
6859 cgrad        ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6860         gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6861      &  -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6862      &  coeffmees0mij*gacontm_hb1(ll,kk,k))
6863         gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6864      &  -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6865      &  coeffmees0mij*gacontm_hb2(ll,kk,k))
6866         gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6867      &     ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6868      &     coeffmees0mkl*gacontm_hb3(ll,jj,i))
6869         gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6870         gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6871         gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6872      &     ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6873      &     coeffmees0mij*gacontm_hb3(ll,kk,k))
6874         gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6875         gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6876 c        write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6877       enddo
6878 c      write (iout,*)
6879 cgrad      do m=i+1,j-1
6880 cgrad        do ll=1,3
6881 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6882 cgrad     &     ees*ekl*gacont_hbr(ll,jj,i)-
6883 cgrad     &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6884 cgrad     &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6885 cgrad        enddo
6886 cgrad      enddo
6887 cgrad      do m=k+1,l-1
6888 cgrad        do ll=1,3
6889 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+
6890 cgrad     &     ees*eij*gacont_hbr(ll,kk,k)-
6891 cgrad     &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6892 cgrad     &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6893 cgrad        enddo
6894 cgrad      enddo
6895 c      write (iout,*) "ehbcorr",ekont*ees
6896       ehbcorr=ekont*ees
6897       return
6898       end
6899 #ifdef MOMENT
6900 C---------------------------------------------------------------------------
6901       subroutine dipole(i,j,jj)
6902       implicit real*8 (a-h,o-z)
6903       include 'DIMENSIONS'
6904       include 'COMMON.IOUNITS'
6905       include 'COMMON.CHAIN'
6906       include 'COMMON.FFIELD'
6907       include 'COMMON.DERIV'
6908       include 'COMMON.INTERACT'
6909       include 'COMMON.CONTACTS'
6910 #ifdef MOMENT
6911       include 'COMMON.CONTACTS.MOMENT'
6912 #endif
6913       include 'COMMON.TORSION'
6914       include 'COMMON.VAR'
6915       include 'COMMON.GEO'
6916       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
6917      &  auxmat(2,2)
6918       iti1 = itortyp(itype(i+1))
6919       if (j.lt.nres-1) then
6920         itj1 = itortyp(itype(j+1))
6921       else
6922         itj1=ntortyp+1
6923       endif
6924       do iii=1,2
6925         dipi(iii,1)=Ub2(iii,i)
6926         dipderi(iii)=Ub2der(iii,i)
6927         dipi(iii,2)=b1(iii,iti1)
6928         dipj(iii,1)=Ub2(iii,j)
6929         dipderj(iii)=Ub2der(iii,j)
6930         dipj(iii,2)=b1(iii,itj1)
6931       enddo
6932       kkk=0
6933       do iii=1,2
6934         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
6935         do jjj=1,2
6936           kkk=kkk+1
6937           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6938         enddo
6939       enddo
6940       do kkk=1,5
6941         do lll=1,3
6942           mmm=0
6943           do iii=1,2
6944             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
6945      &        auxvec(1))
6946             do jjj=1,2
6947               mmm=mmm+1
6948               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
6949             enddo
6950           enddo
6951         enddo
6952       enddo
6953       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
6954       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
6955       do iii=1,2
6956         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
6957       enddo
6958       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
6959       do iii=1,2
6960         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
6961       enddo
6962       return
6963       end
6964 #endif
6965 C---------------------------------------------------------------------------
6966       subroutine calc_eello(i,j,k,l,jj,kk)
6967 C
6968 C This subroutine computes matrices and vectors needed to calculate
6969 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
6970 C
6971       implicit real*8 (a-h,o-z)
6972       include 'DIMENSIONS'
6973       include 'COMMON.IOUNITS'
6974       include 'COMMON.CHAIN'
6975       include 'COMMON.DERIV'
6976       include 'COMMON.INTERACT'
6977       include 'COMMON.CONTACTS'
6978 #ifdef MOMENT
6979       include 'COMMON.CONTACTS.MOMENT'
6980 #endif
6981       include 'COMMON.TORSION'
6982       include 'COMMON.VAR'
6983       include 'COMMON.GEO'
6984       include 'COMMON.FFIELD'
6985       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
6986      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
6987       logical lprn
6988       common /kutas/ lprn
6989 cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
6990 cd     & ' jj=',jj,' kk=',kk
6991 cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
6992 cd      write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
6993 cd      write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
6994       do iii=1,2
6995         do jjj=1,2
6996           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
6997           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
6998         enddo
6999       enddo
7000       call transpose2(aa1(1,1),aa1t(1,1))
7001       call transpose2(aa2(1,1),aa2t(1,1))
7002       do kkk=1,5
7003         do lll=1,3
7004           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7005      &      aa1tder(1,1,lll,kkk))
7006           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7007      &      aa2tder(1,1,lll,kkk))
7008         enddo
7009       enddo
7010       if (l.eq.j+1) then
7011 C parallel orientation of the two CA-CA-CA frames.
7012         if (i.gt.1) then
7013           iti=itortyp(itype(i))
7014         else
7015           iti=ntortyp+1
7016         endif
7017         itk1=itortyp(itype(k+1))
7018         itj=itortyp(itype(j))
7019         if (l.lt.nres-1) then
7020           itl1=itortyp(itype(l+1))
7021         else
7022           itl1=ntortyp+1
7023         endif
7024 C A1 kernel(j+1) A2T
7025 cd        do iii=1,2
7026 cd          write (iout,'(3f10.5,5x,3f10.5)')
7027 cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7028 cd        enddo
7029         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7030      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7031      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7032 C Following matrices are needed only for 6-th order cumulants
7033         IF (wcorr6.gt.0.0d0) THEN
7034         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7035      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7036      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7037         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7038      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7039      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7040      &   ADtEAderx(1,1,1,1,1,1))
7041         lprn=.false.
7042         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7043      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7044      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7045      &   ADtEA1derx(1,1,1,1,1,1))
7046         ENDIF
7047 C End 6-th order cumulants
7048 cd        lprn=.false.
7049 cd        if (lprn) then
7050 cd        write (2,*) 'In calc_eello6'
7051 cd        do iii=1,2
7052 cd          write (2,*) 'iii=',iii
7053 cd          do kkk=1,5
7054 cd            write (2,*) 'kkk=',kkk
7055 cd            do jjj=1,2
7056 cd              write (2,'(3(2f10.5),5x)')
7057 cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7058 cd            enddo
7059 cd          enddo
7060 cd        enddo
7061 cd        endif
7062         call transpose2(EUgder(1,1,k),auxmat(1,1))
7063         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7064         call transpose2(EUg(1,1,k),auxmat(1,1))
7065         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7066         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7067         do iii=1,2
7068           do kkk=1,5
7069             do lll=1,3
7070               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7071      &          EAEAderx(1,1,lll,kkk,iii,1))
7072             enddo
7073           enddo
7074         enddo
7075 C A1T kernel(i+1) A2
7076         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7077      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7078      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7079 C Following matrices are needed only for 6-th order cumulants
7080         IF (wcorr6.gt.0.0d0) THEN
7081         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7082      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7083      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7084         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7085      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7086      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7087      &   ADtEAderx(1,1,1,1,1,2))
7088         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7089      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7090      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7091      &   ADtEA1derx(1,1,1,1,1,2))
7092         ENDIF
7093 C End 6-th order cumulants
7094         call transpose2(EUgder(1,1,l),auxmat(1,1))
7095         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7096         call transpose2(EUg(1,1,l),auxmat(1,1))
7097         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7098         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7099         do iii=1,2
7100           do kkk=1,5
7101             do lll=1,3
7102               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7103      &          EAEAderx(1,1,lll,kkk,iii,2))
7104             enddo
7105           enddo
7106         enddo
7107 C AEAb1 and AEAb2
7108 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7109 C They are needed only when the fifth- or the sixth-order cumulants are
7110 C indluded.
7111         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7112         call transpose2(AEA(1,1,1),auxmat(1,1))
7113         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7114         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7115         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7116         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7117         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7118         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7119         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7120         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7121         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7122         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7123         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7124         call transpose2(AEA(1,1,2),auxmat(1,1))
7125         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7126         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7127         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7128         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7129         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7130         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7131         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7132         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7133         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7134         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7135         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7136 C Calculate the Cartesian derivatives of the vectors.
7137         do iii=1,2
7138           do kkk=1,5
7139             do lll=1,3
7140               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7141               call matvec2(auxmat(1,1),b1(1,iti),
7142      &          AEAb1derx(1,lll,kkk,iii,1,1))
7143               call matvec2(auxmat(1,1),Ub2(1,i),
7144      &          AEAb2derx(1,lll,kkk,iii,1,1))
7145               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7146      &          AEAb1derx(1,lll,kkk,iii,2,1))
7147               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7148      &          AEAb2derx(1,lll,kkk,iii,2,1))
7149               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7150               call matvec2(auxmat(1,1),b1(1,itj),
7151      &          AEAb1derx(1,lll,kkk,iii,1,2))
7152               call matvec2(auxmat(1,1),Ub2(1,j),
7153      &          AEAb2derx(1,lll,kkk,iii,1,2))
7154               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7155      &          AEAb1derx(1,lll,kkk,iii,2,2))
7156               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7157      &          AEAb2derx(1,lll,kkk,iii,2,2))
7158             enddo
7159           enddo
7160         enddo
7161         ENDIF
7162 C End vectors
7163       else
7164 C Antiparallel orientation of the two CA-CA-CA frames.
7165         if (i.gt.1) then
7166           iti=itortyp(itype(i))
7167         else
7168           iti=ntortyp+1
7169         endif
7170         itk1=itortyp(itype(k+1))
7171         itl=itortyp(itype(l))
7172         itj=itortyp(itype(j))
7173         if (j.lt.nres-1) then
7174           itj1=itortyp(itype(j+1))
7175         else
7176           itj1=ntortyp+1
7177         endif
7178 C A2 kernel(j-1)T A1T
7179         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7180      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7181      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7182 C Following matrices are needed only for 6-th order cumulants
7183         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7184      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7185         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7186      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7187      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7188         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7189      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7190      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7191      &   ADtEAderx(1,1,1,1,1,1))
7192         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7193      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7194      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7195      &   ADtEA1derx(1,1,1,1,1,1))
7196         ENDIF
7197 C End 6-th order cumulants
7198         call transpose2(EUgder(1,1,k),auxmat(1,1))
7199         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7200         call transpose2(EUg(1,1,k),auxmat(1,1))
7201         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7202         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7203         do iii=1,2
7204           do kkk=1,5
7205             do lll=1,3
7206               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7207      &          EAEAderx(1,1,lll,kkk,iii,1))
7208             enddo
7209           enddo
7210         enddo
7211 C A2T kernel(i+1)T A1
7212         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7213      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7214      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7215 C Following matrices are needed only for 6-th order cumulants
7216         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7217      &     j.eq.i+4 .and. l.eq.i+3)) THEN
7218         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7219      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7220      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7221         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7222      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7223      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7224      &   ADtEAderx(1,1,1,1,1,2))
7225         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7226      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7227      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7228      &   ADtEA1derx(1,1,1,1,1,2))
7229         ENDIF
7230 C End 6-th order cumulants
7231         call transpose2(EUgder(1,1,j),auxmat(1,1))
7232         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7233         call transpose2(EUg(1,1,j),auxmat(1,1))
7234         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7235         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7236         do iii=1,2
7237           do kkk=1,5
7238             do lll=1,3
7239               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7240      &          EAEAderx(1,1,lll,kkk,iii,2))
7241             enddo
7242           enddo
7243         enddo
7244 C AEAb1 and AEAb2
7245 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7246 C They are needed only when the fifth- or the sixth-order cumulants are
7247 C indluded.
7248         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7249      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7250         call transpose2(AEA(1,1,1),auxmat(1,1))
7251         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7252         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7253         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7254         call transpose2(AEAderg(1,1,1),auxmat(1,1))
7255         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7256         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7257         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7258         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7259         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7260         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7261         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7262         call transpose2(AEA(1,1,2),auxmat(1,1))
7263         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7264         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7265         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7266         call transpose2(AEAderg(1,1,2),auxmat(1,1))
7267         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7268         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7269         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7270         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7271         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7272         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7273         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7274 C Calculate the Cartesian derivatives of the vectors.
7275         do iii=1,2
7276           do kkk=1,5
7277             do lll=1,3
7278               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7279               call matvec2(auxmat(1,1),b1(1,iti),
7280      &          AEAb1derx(1,lll,kkk,iii,1,1))
7281               call matvec2(auxmat(1,1),Ub2(1,i),
7282      &          AEAb2derx(1,lll,kkk,iii,1,1))
7283               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7284      &          AEAb1derx(1,lll,kkk,iii,2,1))
7285               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7286      &          AEAb2derx(1,lll,kkk,iii,2,1))
7287               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7288               call matvec2(auxmat(1,1),b1(1,itl),
7289      &          AEAb1derx(1,lll,kkk,iii,1,2))
7290               call matvec2(auxmat(1,1),Ub2(1,l),
7291      &          AEAb2derx(1,lll,kkk,iii,1,2))
7292               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7293      &          AEAb1derx(1,lll,kkk,iii,2,2))
7294               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7295      &          AEAb2derx(1,lll,kkk,iii,2,2))
7296             enddo
7297           enddo
7298         enddo
7299         ENDIF
7300 C End vectors
7301       endif
7302       return
7303       end
7304 C---------------------------------------------------------------------------
7305       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7306      &  KK,KKderg,AKA,AKAderg,AKAderx)
7307       implicit none
7308       integer nderg
7309       logical transp
7310       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7311      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7312      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7313       integer iii,kkk,lll
7314       integer jjj,mmm
7315       logical lprn
7316       common /kutas/ lprn
7317       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7318       do iii=1,nderg
7319         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7320      &    AKAderg(1,1,iii))
7321       enddo
7322 cd      if (lprn) write (2,*) 'In kernel'
7323       do kkk=1,5
7324 cd        if (lprn) write (2,*) 'kkk=',kkk
7325         do lll=1,3
7326           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7327      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7328 cd          if (lprn) then
7329 cd            write (2,*) 'lll=',lll
7330 cd            write (2,*) 'iii=1'
7331 cd            do jjj=1,2
7332 cd              write (2,'(3(2f10.5),5x)')
7333 cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7334 cd            enddo
7335 cd          endif
7336           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7337      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7338 cd          if (lprn) then
7339 cd            write (2,*) 'lll=',lll
7340 cd            write (2,*) 'iii=2'
7341 cd            do jjj=1,2
7342 cd              write (2,'(3(2f10.5),5x)')
7343 cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7344 cd            enddo
7345 cd          endif
7346         enddo
7347       enddo
7348       return
7349       end
7350 C---------------------------------------------------------------------------
7351       double precision function eello4(i,j,k,l,jj,kk)
7352       implicit real*8 (a-h,o-z)
7353       include 'DIMENSIONS'
7354       include 'COMMON.IOUNITS'
7355       include 'COMMON.CHAIN'
7356       include 'COMMON.DERIV'
7357       include 'COMMON.INTERACT'
7358       include 'COMMON.CONTACTS'
7359 #ifdef MOMENT
7360       include 'COMMON.CONTACTS.MOMENT'
7361 #endif
7362       include 'COMMON.TORSION'
7363       include 'COMMON.VAR'
7364       include 'COMMON.GEO'
7365       double precision pizda(2,2),ggg1(3),ggg2(3)
7366 cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7367 cd        eello4=0.0d0
7368 cd        return
7369 cd      endif
7370 cd      print *,'eello4:',i,j,k,l,jj,kk
7371 cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
7372 cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
7373 cold      eij=facont_hb(jj,i)
7374 cold      ekl=facont_hb(kk,k)
7375 cold      ekont=eij*ekl
7376       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7377 cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7378       gcorr_loc(k-1)=gcorr_loc(k-1)
7379      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7380       if (l.eq.j+1) then
7381         gcorr_loc(l-1)=gcorr_loc(l-1)
7382      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7383       else
7384         gcorr_loc(j-1)=gcorr_loc(j-1)
7385      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7386       endif
7387       do iii=1,2
7388         do kkk=1,5
7389           do lll=1,3
7390             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7391      &                        -EAEAderx(2,2,lll,kkk,iii,1)
7392 cd            derx(lll,kkk,iii)=0.0d0
7393           enddo
7394         enddo
7395       enddo
7396 cd      gcorr_loc(l-1)=0.0d0
7397 cd      gcorr_loc(j-1)=0.0d0
7398 cd      gcorr_loc(k-1)=0.0d0
7399 cd      eel4=1.0d0
7400 cd      write (iout,*)'Contacts have occurred for peptide groups',
7401 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
7402 cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7403       if (j.lt.nres-1) then
7404         j1=j+1
7405         j2=j-1
7406       else
7407         j1=j-1
7408         j2=j-2
7409       endif
7410       if (l.lt.nres-1) then
7411         l1=l+1
7412         l2=l-1
7413       else
7414         l1=l-1
7415         l2=l-2
7416       endif
7417       do ll=1,3
7418 cgrad        ggg1(ll)=eel4*g_contij(ll,1)
7419 cgrad        ggg2(ll)=eel4*g_contij(ll,2)
7420         glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7421         glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7422 cgrad        ghalf=0.5d0*ggg1(ll)
7423         gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7424         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7425         gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7426         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7427         gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7428         gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7429 cgrad        ghalf=0.5d0*ggg2(ll)
7430         gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7431         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7432         gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7433         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7434         gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7435         gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7436       enddo
7437 cgrad      do m=i+1,j-1
7438 cgrad        do ll=1,3
7439 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7440 cgrad        enddo
7441 cgrad      enddo
7442 cgrad      do m=k+1,l-1
7443 cgrad        do ll=1,3
7444 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7445 cgrad        enddo
7446 cgrad      enddo
7447 cgrad      do m=i+2,j2
7448 cgrad        do ll=1,3
7449 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7450 cgrad        enddo
7451 cgrad      enddo
7452 cgrad      do m=k+2,l2
7453 cgrad        do ll=1,3
7454 cgrad          gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7455 cgrad        enddo
7456 cgrad      enddo
7457 cd      do iii=1,nres-3
7458 cd        write (2,*) iii,gcorr_loc(iii)
7459 cd      enddo
7460       eello4=ekont*eel4
7461 cd      write (2,*) 'ekont',ekont
7462 cd      write (iout,*) 'eello4',ekont*eel4
7463       return
7464       end
7465 C---------------------------------------------------------------------------
7466       double precision function eello5(i,j,k,l,jj,kk)
7467       implicit real*8 (a-h,o-z)
7468       include 'DIMENSIONS'
7469       include 'COMMON.IOUNITS'
7470       include 'COMMON.CHAIN'
7471       include 'COMMON.DERIV'
7472       include 'COMMON.INTERACT'
7473       include 'COMMON.CONTACTS'
7474 #ifdef MOMENT
7475       include 'COMMON.CONTACTS.MOMENT'
7476 #endif
7477       include 'COMMON.TORSION'
7478       include 'COMMON.VAR'
7479       include 'COMMON.GEO'
7480       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7481       double precision ggg1(3),ggg2(3)
7482 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7483 C                                                                              C
7484 C                            Parallel chains                                   C
7485 C                                                                              C
7486 C          o             o                   o             o                   C
7487 C         /l\           / \             \   / \           / \   /              C
7488 C        /   \         /   \             \ /   \         /   \ /               C
7489 C       j| o |l1       | o |              o| o |         | o |o                C
7490 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7491 C      \i/   \         /   \ /             /   \         /   \                 C
7492 C       o    k1             o                                                  C
7493 C         (I)          (II)                (III)          (IV)                 C
7494 C                                                                              C
7495 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7496 C                                                                              C
7497 C                            Antiparallel chains                               C
7498 C                                                                              C
7499 C          o             o                   o             o                   C
7500 C         /j\           / \             \   / \           / \   /              C
7501 C        /   \         /   \             \ /   \         /   \ /               C
7502 C      j1| o |l        | o |              o| o |         | o |o                C
7503 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
7504 C      \i/   \         /   \ /             /   \         /   \                 C
7505 C       o     k1            o                                                  C
7506 C         (I)          (II)                (III)          (IV)                 C
7507 C                                                                              C
7508 C      eello5_1        eello5_2            eello5_3       eello5_4             C
7509 C                                                                              C
7510 C o denotes a local interaction, vertical lines an electrostatic interaction.  C
7511 C                                                                              C
7512 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7513 cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7514 cd        eello5=0.0d0
7515 cd        return
7516 cd      endif
7517 cd      write (iout,*)
7518 cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
7519 cd     &   ' and',k,l
7520       itk=itortyp(itype(k))
7521       itl=itortyp(itype(l))
7522       itj=itortyp(itype(j))
7523       eello5_1=0.0d0
7524       eello5_2=0.0d0
7525       eello5_3=0.0d0
7526       eello5_4=0.0d0
7527 cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7528 cd     &   eel5_3_num,eel5_4_num)
7529       do iii=1,2
7530         do kkk=1,5
7531           do lll=1,3
7532             derx(lll,kkk,iii)=0.0d0
7533           enddo
7534         enddo
7535       enddo
7536 cd      eij=facont_hb(jj,i)
7537 cd      ekl=facont_hb(kk,k)
7538 cd      ekont=eij*ekl
7539 cd      write (iout,*)'Contacts have occurred for peptide groups',
7540 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
7541 cd      goto 1111
7542 C Contribution from the graph I.
7543 cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7544 cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7545       call transpose2(EUg(1,1,k),auxmat(1,1))
7546       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7547       vv(1)=pizda(1,1)-pizda(2,2)
7548       vv(2)=pizda(1,2)+pizda(2,1)
7549       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7550      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7551 C Explicit gradient in virtual-dihedral angles.
7552       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7553      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7554      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7555       call transpose2(EUgder(1,1,k),auxmat1(1,1))
7556       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7557       vv(1)=pizda(1,1)-pizda(2,2)
7558       vv(2)=pizda(1,2)+pizda(2,1)
7559       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7560      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7561      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7562       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7563       vv(1)=pizda(1,1)-pizda(2,2)
7564       vv(2)=pizda(1,2)+pizda(2,1)
7565       if (l.eq.j+1) then
7566         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7567      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7568      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7569       else
7570         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7571      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7572      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7573       endif
7574 C Cartesian gradient
7575       do iii=1,2
7576         do kkk=1,5
7577           do lll=1,3
7578             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7579      &        pizda(1,1))
7580             vv(1)=pizda(1,1)-pizda(2,2)
7581             vv(2)=pizda(1,2)+pizda(2,1)
7582             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7583      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7584      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7585           enddo
7586         enddo
7587       enddo
7588 c      goto 1112
7589 c1111  continue
7590 C Contribution from graph II
7591       call transpose2(EE(1,1,itk),auxmat(1,1))
7592       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7593       vv(1)=pizda(1,1)+pizda(2,2)
7594       vv(2)=pizda(2,1)-pizda(1,2)
7595       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7596      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7597 C Explicit gradient in virtual-dihedral angles.
7598       g_corr5_loc(k-1)=g_corr5_loc(k-1)
7599      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7600       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7601       vv(1)=pizda(1,1)+pizda(2,2)
7602       vv(2)=pizda(2,1)-pizda(1,2)
7603       if (l.eq.j+1) then
7604         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7605      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7606      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7607       else
7608         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7609      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7610      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7611       endif
7612 C Cartesian gradient
7613       do iii=1,2
7614         do kkk=1,5
7615           do lll=1,3
7616             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7617      &        pizda(1,1))
7618             vv(1)=pizda(1,1)+pizda(2,2)
7619             vv(2)=pizda(2,1)-pizda(1,2)
7620             derx(lll,kkk,iii)=derx(lll,kkk,iii)
7621      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7622      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
7623           enddo
7624         enddo
7625       enddo
7626 cd      goto 1112
7627 cd1111  continue
7628       if (l.eq.j+1) then
7629 cd        goto 1110
7630 C Parallel orientation
7631 C Contribution from graph III
7632         call transpose2(EUg(1,1,l),auxmat(1,1))
7633         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7634         vv(1)=pizda(1,1)-pizda(2,2)
7635         vv(2)=pizda(1,2)+pizda(2,1)
7636         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7637      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7638 C Explicit gradient in virtual-dihedral angles.
7639         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7640      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7641      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7642         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7643         vv(1)=pizda(1,1)-pizda(2,2)
7644         vv(2)=pizda(1,2)+pizda(2,1)
7645         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7646      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7647      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7648         call transpose2(EUgder(1,1,l),auxmat1(1,1))
7649         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7650         vv(1)=pizda(1,1)-pizda(2,2)
7651         vv(2)=pizda(1,2)+pizda(2,1)
7652         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7653      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7654      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7655 C Cartesian gradient
7656         do iii=1,2
7657           do kkk=1,5
7658             do lll=1,3
7659               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7660      &          pizda(1,1))
7661               vv(1)=pizda(1,1)-pizda(2,2)
7662               vv(2)=pizda(1,2)+pizda(2,1)
7663               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7664      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7665      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7666             enddo
7667           enddo
7668         enddo
7669 cd        goto 1112
7670 C Contribution from graph IV
7671 cd1110    continue
7672         call transpose2(EE(1,1,itl),auxmat(1,1))
7673         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7674         vv(1)=pizda(1,1)+pizda(2,2)
7675         vv(2)=pizda(2,1)-pizda(1,2)
7676         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7677      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
7678 C Explicit gradient in virtual-dihedral angles.
7679         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7680      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7681         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7682         vv(1)=pizda(1,1)+pizda(2,2)
7683         vv(2)=pizda(2,1)-pizda(1,2)
7684         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7685      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7686      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7687 C Cartesian gradient
7688         do iii=1,2
7689           do kkk=1,5
7690             do lll=1,3
7691               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7692      &          pizda(1,1))
7693               vv(1)=pizda(1,1)+pizda(2,2)
7694               vv(2)=pizda(2,1)-pizda(1,2)
7695               derx(lll,kkk,iii)=derx(lll,kkk,iii)
7696      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7697      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
7698             enddo
7699           enddo
7700         enddo
7701       else
7702 C Antiparallel orientation
7703 C Contribution from graph III
7704 c        goto 1110
7705         call transpose2(EUg(1,1,j),auxmat(1,1))
7706         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7707         vv(1)=pizda(1,1)-pizda(2,2)
7708         vv(2)=pizda(1,2)+pizda(2,1)
7709         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7710      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7711 C Explicit gradient in virtual-dihedral angles.
7712         g_corr5_loc(l-1)=g_corr5_loc(l-1)
7713      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7714      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7715         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7716         vv(1)=pizda(1,1)-pizda(2,2)
7717         vv(2)=pizda(1,2)+pizda(2,1)
7718         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7719      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7720      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7721         call transpose2(EUgder(1,1,j),auxmat1(1,1))
7722         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7723         vv(1)=pizda(1,1)-pizda(2,2)
7724         vv(2)=pizda(1,2)+pizda(2,1)
7725         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7726      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7727      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7728 C Cartesian gradient
7729         do iii=1,2
7730           do kkk=1,5
7731             do lll=1,3
7732               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7733      &          pizda(1,1))
7734               vv(1)=pizda(1,1)-pizda(2,2)
7735               vv(2)=pizda(1,2)+pizda(2,1)
7736               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7737      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7738      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7739             enddo
7740           enddo
7741         enddo
7742 cd        goto 1112
7743 C Contribution from graph IV
7744 1110    continue
7745         call transpose2(EE(1,1,itj),auxmat(1,1))
7746         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7747         vv(1)=pizda(1,1)+pizda(2,2)
7748         vv(2)=pizda(2,1)-pizda(1,2)
7749         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7750      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
7751 C Explicit gradient in virtual-dihedral angles.
7752         g_corr5_loc(j-1)=g_corr5_loc(j-1)
7753      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7754         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7755         vv(1)=pizda(1,1)+pizda(2,2)
7756         vv(2)=pizda(2,1)-pizda(1,2)
7757         g_corr5_loc(k-1)=g_corr5_loc(k-1)
7758      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7759      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7760 C Cartesian gradient
7761         do iii=1,2
7762           do kkk=1,5
7763             do lll=1,3
7764               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7765      &          pizda(1,1))
7766               vv(1)=pizda(1,1)+pizda(2,2)
7767               vv(2)=pizda(2,1)-pizda(1,2)
7768               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7769      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7770      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
7771             enddo
7772           enddo
7773         enddo
7774       endif
7775 1112  continue
7776       eel5=eello5_1+eello5_2+eello5_3+eello5_4
7777 cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7778 cd        write (2,*) 'ijkl',i,j,k,l
7779 cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7780 cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
7781 cd      endif
7782 cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7783 cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7784 cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7785 cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7786       if (j.lt.nres-1) then
7787         j1=j+1
7788         j2=j-1
7789       else
7790         j1=j-1
7791         j2=j-2
7792       endif
7793       if (l.lt.nres-1) then
7794         l1=l+1
7795         l2=l-1
7796       else
7797         l1=l-1
7798         l2=l-2
7799       endif
7800 cd      eij=1.0d0
7801 cd      ekl=1.0d0
7802 cd      ekont=1.0d0
7803 cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7804 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7805 C        summed up outside the subrouine as for the other subroutines
7806 C        handling long-range interactions. The old code is commented out
7807 C        with "cgrad" to keep track of changes.
7808       do ll=1,3
7809 cgrad        ggg1(ll)=eel5*g_contij(ll,1)
7810 cgrad        ggg2(ll)=eel5*g_contij(ll,2)
7811         gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7812         gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7813 c        write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7814 c     &   "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7815 c     &   derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7816 c     &   derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7817 c        write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7818 c     &   "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7819 c     &   gradcorr5ij,
7820 c     &   k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7821 cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7822 cgrad        ghalf=0.5d0*ggg1(ll)
7823 cd        ghalf=0.0d0
7824         gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7825         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7826         gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7827         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7828         gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7829         gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7830 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7831 cgrad        ghalf=0.5d0*ggg2(ll)
7832 cd        ghalf=0.0d0
7833         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7834         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7835         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7836         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7837         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7838         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7839       enddo
7840 cd      goto 1112
7841 cgrad      do m=i+1,j-1
7842 cgrad        do ll=1,3
7843 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7844 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7845 cgrad        enddo
7846 cgrad      enddo
7847 cgrad      do m=k+1,l-1
7848 cgrad        do ll=1,3
7849 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7850 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7851 cgrad        enddo
7852 cgrad      enddo
7853 c1112  continue
7854 cgrad      do m=i+2,j2
7855 cgrad        do ll=1,3
7856 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7857 cgrad        enddo
7858 cgrad      enddo
7859 cgrad      do m=k+2,l2
7860 cgrad        do ll=1,3
7861 cgrad          gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7862 cgrad        enddo
7863 cgrad      enddo
7864 cd      do iii=1,nres-3
7865 cd        write (2,*) iii,g_corr5_loc(iii)
7866 cd      enddo
7867       eello5=ekont*eel5
7868 cd      write (2,*) 'ekont',ekont
7869 cd      write (iout,*) 'eello5',ekont*eel5
7870       return
7871       end
7872 c--------------------------------------------------------------------------
7873       double precision function eello6(i,j,k,l,jj,kk)
7874       implicit real*8 (a-h,o-z)
7875       include 'DIMENSIONS'
7876       include 'COMMON.IOUNITS'
7877       include 'COMMON.CHAIN'
7878       include 'COMMON.DERIV'
7879       include 'COMMON.INTERACT'
7880       include 'COMMON.CONTACTS'
7881 #ifdef MOMENT
7882       include 'COMMON.CONTACTS.MOMENT'
7883 #endif
7884       include 'COMMON.TORSION'
7885       include 'COMMON.VAR'
7886       include 'COMMON.GEO'
7887       include 'COMMON.FFIELD'
7888       double precision ggg1(3),ggg2(3)
7889 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7890 cd        eello6=0.0d0
7891 cd        return
7892 cd      endif
7893 cd      write (iout,*)
7894 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
7895 cd     &   ' and',k,l
7896       eello6_1=0.0d0
7897       eello6_2=0.0d0
7898       eello6_3=0.0d0
7899       eello6_4=0.0d0
7900       eello6_5=0.0d0
7901       eello6_6=0.0d0
7902 cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7903 cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7904       do iii=1,2
7905         do kkk=1,5
7906           do lll=1,3
7907             derx(lll,kkk,iii)=0.0d0
7908           enddo
7909         enddo
7910       enddo
7911 cd      eij=facont_hb(jj,i)
7912 cd      ekl=facont_hb(kk,k)
7913 cd      ekont=eij*ekl
7914 cd      eij=1.0d0
7915 cd      ekl=1.0d0
7916 cd      ekont=1.0d0
7917       if (l.eq.j+1) then
7918         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7919         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7920         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7921         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7922         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
7923         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
7924       else
7925         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7926         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
7927         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
7928         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7929         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
7930           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7931         else
7932           eello6_5=0.0d0
7933         endif
7934         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
7935       endif
7936 C If turn contributions are considered, they will be handled separately.
7937       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
7938 cd      write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
7939 cd      write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
7940 cd      write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
7941 cd      write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
7942 cd      write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
7943 cd      write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
7944 cd      goto 1112
7945       if (j.lt.nres-1) then
7946         j1=j+1
7947         j2=j-1
7948       else
7949         j1=j-1
7950         j2=j-2
7951       endif
7952       if (l.lt.nres-1) then
7953         l1=l+1
7954         l2=l-1
7955       else
7956         l1=l-1
7957         l2=l-2
7958       endif
7959       do ll=1,3
7960 cgrad        ggg1(ll)=eel6*g_contij(ll,1)
7961 cgrad        ggg2(ll)=eel6*g_contij(ll,2)
7962 cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
7963 cgrad        ghalf=0.5d0*ggg1(ll)
7964 cd        ghalf=0.0d0
7965         gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
7966         gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
7967         gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
7968         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
7969         gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
7970         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
7971         gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
7972         gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
7973 cgrad        ghalf=0.5d0*ggg2(ll)
7974 cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
7975 cd        ghalf=0.0d0
7976         gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
7977         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
7978         gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
7979         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
7980         gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
7981         gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
7982       enddo
7983 cd      goto 1112
7984 cgrad      do m=i+1,j-1
7985 cgrad        do ll=1,3
7986 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
7987 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
7988 cgrad        enddo
7989 cgrad      enddo
7990 cgrad      do m=k+1,l-1
7991 cgrad        do ll=1,3
7992 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
7993 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
7994 cgrad        enddo
7995 cgrad      enddo
7996 cgrad1112  continue
7997 cgrad      do m=i+2,j2
7998 cgrad        do ll=1,3
7999 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8000 cgrad        enddo
8001 cgrad      enddo
8002 cgrad      do m=k+2,l2
8003 cgrad        do ll=1,3
8004 cgrad          gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8005 cgrad        enddo
8006 cgrad      enddo
8007 cd      do iii=1,nres-3
8008 cd        write (2,*) iii,g_corr6_loc(iii)
8009 cd      enddo
8010       eello6=ekont*eel6
8011 cd      write (2,*) 'ekont',ekont
8012 cd      write (iout,*) 'eello6',ekont*eel6
8013       return
8014       end
8015 c--------------------------------------------------------------------------
8016       double precision function eello6_graph1(i,j,k,l,imat,swap)
8017       implicit real*8 (a-h,o-z)
8018       include 'DIMENSIONS'
8019       include 'COMMON.IOUNITS'
8020       include 'COMMON.CHAIN'
8021       include 'COMMON.DERIV'
8022       include 'COMMON.INTERACT'
8023       include 'COMMON.CONTACTS'
8024 #ifdef MOMENT
8025       include 'COMMON.CONTACTS.MOMENT'
8026 #endif
8027       include 'COMMON.TORSION'
8028       include 'COMMON.VAR'
8029       include 'COMMON.GEO'
8030       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8031       logical swap
8032       logical lprn
8033       common /kutas/ lprn
8034 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8035 C                                                                              C
8036 C      Parallel       Antiparallel                                             C
8037 C                                                                              C
8038 C          o             o                                                     C
8039 C         /l\           /j\                                                    C
8040 C        /   \         /   \                                                   C
8041 C       /| o |         | o |\                                                  C
8042 C     \ j|/k\|  /   \  |/k\|l /                                                C
8043 C      \ /   \ /     \ /   \ /                                                 C
8044 C       o     o       o     o                                                  C
8045 C       i             i                                                        C
8046 C                                                                              C
8047 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8048       itk=itortyp(itype(k))
8049       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8050       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8051       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8052       call transpose2(EUgC(1,1,k),auxmat(1,1))
8053       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8054       vv1(1)=pizda1(1,1)-pizda1(2,2)
8055       vv1(2)=pizda1(1,2)+pizda1(2,1)
8056       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8057       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8058       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8059       s5=scalar2(vv(1),Dtobr2(1,i))
8060 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8061       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8062       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8063      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8064      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8065      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8066      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8067      & +scalar2(vv(1),Dtobr2der(1,i)))
8068       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8069       vv1(1)=pizda1(1,1)-pizda1(2,2)
8070       vv1(2)=pizda1(1,2)+pizda1(2,1)
8071       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8072       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8073       if (l.eq.j+1) then
8074         g_corr6_loc(l-1)=g_corr6_loc(l-1)
8075      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8076      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8077      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8078      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8079       else
8080         g_corr6_loc(j-1)=g_corr6_loc(j-1)
8081      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8082      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8083      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8084      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8085       endif
8086       call transpose2(EUgCder(1,1,k),auxmat(1,1))
8087       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8088       vv1(1)=pizda1(1,1)-pizda1(2,2)
8089       vv1(2)=pizda1(1,2)+pizda1(2,1)
8090       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8091      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8092      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8093      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8094       do iii=1,2
8095         if (swap) then
8096           ind=3-iii
8097         else
8098           ind=iii
8099         endif
8100         do kkk=1,5
8101           do lll=1,3
8102             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8103             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8104             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8105             call transpose2(EUgC(1,1,k),auxmat(1,1))
8106             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8107      &        pizda1(1,1))
8108             vv1(1)=pizda1(1,1)-pizda1(2,2)
8109             vv1(2)=pizda1(1,2)+pizda1(2,1)
8110             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8111             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8112      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8113             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8114      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8115             s5=scalar2(vv(1),Dtobr2(1,i))
8116             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8117           enddo
8118         enddo
8119       enddo
8120       return
8121       end
8122 c----------------------------------------------------------------------------
8123       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8124       implicit real*8 (a-h,o-z)
8125       include 'DIMENSIONS'
8126       include 'COMMON.IOUNITS'
8127       include 'COMMON.CHAIN'
8128       include 'COMMON.DERIV'
8129       include 'COMMON.INTERACT'
8130       include 'COMMON.CONTACTS'
8131 #ifdef MOMENT
8132       include 'COMMON.CONTACTS.MOMENT'
8133 #endif
8134       include 'COMMON.TORSION'
8135       include 'COMMON.VAR'
8136       include 'COMMON.GEO'
8137       logical swap
8138       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8139      & auxvec1(2),auxvec2(1),auxmat1(2,2)
8140       logical lprn
8141       common /kutas/ lprn
8142 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8143 C                                                                              C
8144 C      Parallel       Antiparallel                                             C
8145 C                                                                              C
8146 C          o             o                                                     C
8147 C     \   /l\           /j\   /                                                C
8148 C      \ /   \         /   \ /                                                 C
8149 C       o| o |         | o |o                                                  C
8150 C     \ j|/k\|      \  |/k\|l                                                  C
8151 C      \ /   \       \ /   \                                                   C
8152 C       o             o                                                        C
8153 C       i             i                                                        C
8154 C                                                                              C
8155 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8156 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8157 C AL 7/4/01 s1 would occur in the sixth-order moment,
8158 C           but not in a cluster cumulant
8159 #ifdef MOMENT
8160       s1=dip(1,jj,i)*dip(1,kk,k)
8161 #endif
8162       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8163       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8164       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8165       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8166       call transpose2(EUg(1,1,k),auxmat(1,1))
8167       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8168       vv(1)=pizda(1,1)-pizda(2,2)
8169       vv(2)=pizda(1,2)+pizda(2,1)
8170       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8171 cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8172 #ifdef MOMENT
8173       eello6_graph2=-(s1+s2+s3+s4)
8174 #else
8175       eello6_graph2=-(s2+s3+s4)
8176 #endif
8177 c      eello6_graph2=-s3
8178 C Derivatives in gamma(i-1)
8179       if (i.gt.1) then
8180 #ifdef MOMENT
8181         s1=dipderg(1,jj,i)*dip(1,kk,k)
8182 #endif
8183         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8184         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8185         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8186         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8187 #ifdef MOMENT
8188         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8189 #else
8190         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8191 #endif
8192 c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8193       endif
8194 C Derivatives in gamma(k-1)
8195 #ifdef MOMENT
8196       s1=dip(1,jj,i)*dipderg(1,kk,k)
8197 #endif
8198       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8199       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8200       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8201       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8202       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8203       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8204       vv(1)=pizda(1,1)-pizda(2,2)
8205       vv(2)=pizda(1,2)+pizda(2,1)
8206       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8207 #ifdef MOMENT
8208       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8209 #else
8210       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8211 #endif
8212 c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8213 C Derivatives in gamma(j-1) or gamma(l-1)
8214       if (j.gt.1) then
8215 #ifdef MOMENT
8216         s1=dipderg(3,jj,i)*dip(1,kk,k)
8217 #endif
8218         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8219         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8220         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8221         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8222         vv(1)=pizda(1,1)-pizda(2,2)
8223         vv(2)=pizda(1,2)+pizda(2,1)
8224         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8225 #ifdef MOMENT
8226         if (swap) then
8227           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8228         else
8229           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8230         endif
8231 #endif
8232         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8233 c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8234       endif
8235 C Derivatives in gamma(l-1) or gamma(j-1)
8236       if (l.gt.1) then
8237 #ifdef MOMENT
8238         s1=dip(1,jj,i)*dipderg(3,kk,k)
8239 #endif
8240         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8241         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8242         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8243         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8244         call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8245         vv(1)=pizda(1,1)-pizda(2,2)
8246         vv(2)=pizda(1,2)+pizda(2,1)
8247         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8248 #ifdef MOMENT
8249         if (swap) then
8250           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8251         else
8252           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8253         endif
8254 #endif
8255         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8256 c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8257       endif
8258 C Cartesian derivatives.
8259       if (lprn) then
8260         write (2,*) 'In eello6_graph2'
8261         do iii=1,2
8262           write (2,*) 'iii=',iii
8263           do kkk=1,5
8264             write (2,*) 'kkk=',kkk
8265             do jjj=1,2
8266               write (2,'(3(2f10.5),5x)')
8267      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8268             enddo
8269           enddo
8270         enddo
8271       endif
8272       do iii=1,2
8273         do kkk=1,5
8274           do lll=1,3
8275 #ifdef MOMENT
8276             if (iii.eq.1) then
8277               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8278             else
8279               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8280             endif
8281 #endif
8282             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8283      &        auxvec(1))
8284             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8285             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8286      &        auxvec(1))
8287             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8288             call transpose2(EUg(1,1,k),auxmat(1,1))
8289             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8290      &        pizda(1,1))
8291             vv(1)=pizda(1,1)-pizda(2,2)
8292             vv(2)=pizda(1,2)+pizda(2,1)
8293             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8294 cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8295 #ifdef MOMENT
8296             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8297 #else
8298             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8299 #endif
8300             if (swap) then
8301               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8302             else
8303               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8304             endif
8305           enddo
8306         enddo
8307       enddo
8308       return
8309       end
8310 c----------------------------------------------------------------------------
8311       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8312       implicit real*8 (a-h,o-z)
8313       include 'DIMENSIONS'
8314       include 'COMMON.IOUNITS'
8315       include 'COMMON.CHAIN'
8316       include 'COMMON.DERIV'
8317       include 'COMMON.INTERACT'
8318       include 'COMMON.CONTACTS'
8319 #ifdef MOMENT
8320       include 'COMMON.CONTACTS.MOMENT'
8321 #endif
8322       include 'COMMON.TORSION'
8323       include 'COMMON.VAR'
8324       include 'COMMON.GEO'
8325       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8326       logical swap
8327 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8328 C                                                                              C
8329 C      Parallel       Antiparallel                                             C
8330 C                                                                              C
8331 C          o             o                                                     C
8332 C         /l\   /   \   /j\                                                    C
8333 C        /   \ /     \ /   \                                                   C
8334 C       /| o |o       o| o |\                                                  C
8335 C       j|/k\|  /      |/k\|l /                                                C
8336 C        /   \ /       /   \ /                                                 C
8337 C       /     o       /     o                                                  C
8338 C       i             i                                                        C
8339 C                                                                              C
8340 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8341 C
8342 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8343 C           energy moment and not to the cluster cumulant.
8344       iti=itortyp(itype(i))
8345       if (j.lt.nres-1) then
8346         itj1=itortyp(itype(j+1))
8347       else
8348         itj1=ntortyp+1
8349       endif
8350       itk=itortyp(itype(k))
8351       itk1=itortyp(itype(k+1))
8352       if (l.lt.nres-1) then
8353         itl1=itortyp(itype(l+1))
8354       else
8355         itl1=ntortyp+1
8356       endif
8357 #ifdef MOMENT
8358       s1=dip(4,jj,i)*dip(4,kk,k)
8359 #endif
8360       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8361       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8362       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8363       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8364       call transpose2(EE(1,1,itk),auxmat(1,1))
8365       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8366       vv(1)=pizda(1,1)+pizda(2,2)
8367       vv(2)=pizda(2,1)-pizda(1,2)
8368       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8369 cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8370 cd     & "sum",-(s2+s3+s4)
8371 #ifdef MOMENT
8372       eello6_graph3=-(s1+s2+s3+s4)
8373 #else
8374       eello6_graph3=-(s2+s3+s4)
8375 #endif
8376 c      eello6_graph3=-s4
8377 C Derivatives in gamma(k-1)
8378       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8379       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8380       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8381       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8382 C Derivatives in gamma(l-1)
8383       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8384       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8385       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8386       vv(1)=pizda(1,1)+pizda(2,2)
8387       vv(2)=pizda(2,1)-pizda(1,2)
8388       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8389       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8390 C Cartesian derivatives.
8391       do iii=1,2
8392         do kkk=1,5
8393           do lll=1,3
8394 #ifdef MOMENT
8395             if (iii.eq.1) then
8396               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8397             else
8398               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8399             endif
8400 #endif
8401             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8402      &        auxvec(1))
8403             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8404             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8405      &        auxvec(1))
8406             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8407             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8408      &        pizda(1,1))
8409             vv(1)=pizda(1,1)+pizda(2,2)
8410             vv(2)=pizda(2,1)-pizda(1,2)
8411             s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8412 #ifdef MOMENT
8413             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8414 #else
8415             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8416 #endif
8417             if (swap) then
8418               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8419             else
8420               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8421             endif
8422 c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8423           enddo
8424         enddo
8425       enddo
8426       return
8427       end
8428 c----------------------------------------------------------------------------
8429       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8430       implicit real*8 (a-h,o-z)
8431       include 'DIMENSIONS'
8432       include 'COMMON.IOUNITS'
8433       include 'COMMON.CHAIN'
8434       include 'COMMON.DERIV'
8435       include 'COMMON.INTERACT'
8436       include 'COMMON.CONTACTS'
8437 #ifdef MOMENT
8438       include 'COMMON.CONTACTS.MOMENT'
8439 #endif
8440       include 'COMMON.TORSION'
8441       include 'COMMON.VAR'
8442       include 'COMMON.GEO'
8443       include 'COMMON.FFIELD'
8444       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8445      & auxvec1(2),auxmat1(2,2)
8446       logical swap
8447 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8448 C                                                                              C
8449 C      Parallel       Antiparallel                                             C
8450 C                                                                              C
8451 C          o             o                                                     C
8452 C         /l\   /   \   /j\                                                    C
8453 C        /   \ /     \ /   \                                                   C
8454 C       /| o |o       o| o |\                                                  C
8455 C     \ j|/k\|      \  |/k\|l                                                  C
8456 C      \ /   \       \ /   \                                                   C
8457 C       o     \       o     \                                                  C
8458 C       i             i                                                        C
8459 C                                                                              C
8460 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8461 C
8462 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8463 C           energy moment and not to the cluster cumulant.
8464 cd      write (2,*) 'eello_graph4: wturn6',wturn6
8465       iti=itortyp(itype(i))
8466       itj=itortyp(itype(j))
8467       if (j.lt.nres-1) then
8468         itj1=itortyp(itype(j+1))
8469       else
8470         itj1=ntortyp+1
8471       endif
8472       itk=itortyp(itype(k))
8473       if (k.lt.nres-1) then
8474         itk1=itortyp(itype(k+1))
8475       else
8476         itk1=ntortyp+1
8477       endif
8478       itl=itortyp(itype(l))
8479       if (l.lt.nres-1) then
8480         itl1=itortyp(itype(l+1))
8481       else
8482         itl1=ntortyp+1
8483       endif
8484 cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8485 cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8486 cd     & ' itl',itl,' itl1',itl1
8487 #ifdef MOMENT
8488       if (imat.eq.1) then
8489         s1=dip(3,jj,i)*dip(3,kk,k)
8490       else
8491         s1=dip(2,jj,j)*dip(2,kk,l)
8492       endif
8493 #endif
8494       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8495       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8496       if (j.eq.l+1) then
8497         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8498         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8499       else
8500         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8501         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8502       endif
8503       call transpose2(EUg(1,1,k),auxmat(1,1))
8504       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8505       vv(1)=pizda(1,1)-pizda(2,2)
8506       vv(2)=pizda(2,1)+pizda(1,2)
8507       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8508 cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8509 #ifdef MOMENT
8510       eello6_graph4=-(s1+s2+s3+s4)
8511 #else
8512       eello6_graph4=-(s2+s3+s4)
8513 #endif
8514 C Derivatives in gamma(i-1)
8515       if (i.gt.1) then
8516 #ifdef MOMENT
8517         if (imat.eq.1) then
8518           s1=dipderg(2,jj,i)*dip(3,kk,k)
8519         else
8520           s1=dipderg(4,jj,j)*dip(2,kk,l)
8521         endif
8522 #endif
8523         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8524         if (j.eq.l+1) then
8525           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8526           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8527         else
8528           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8529           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8530         endif
8531         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8532         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8533 cd          write (2,*) 'turn6 derivatives'
8534 #ifdef MOMENT
8535           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8536 #else
8537           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8538 #endif
8539         else
8540 #ifdef MOMENT
8541           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8542 #else
8543           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8544 #endif
8545         endif
8546       endif
8547 C Derivatives in gamma(k-1)
8548 #ifdef MOMENT
8549       if (imat.eq.1) then
8550         s1=dip(3,jj,i)*dipderg(2,kk,k)
8551       else
8552         s1=dip(2,jj,j)*dipderg(4,kk,l)
8553       endif
8554 #endif
8555       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8556       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8557       if (j.eq.l+1) then
8558         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8559         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8560       else
8561         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8562         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8563       endif
8564       call transpose2(EUgder(1,1,k),auxmat1(1,1))
8565       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8566       vv(1)=pizda(1,1)-pizda(2,2)
8567       vv(2)=pizda(2,1)+pizda(1,2)
8568       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8569       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8570 #ifdef MOMENT
8571         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8572 #else
8573         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8574 #endif
8575       else
8576 #ifdef MOMENT
8577         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8578 #else
8579         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8580 #endif
8581       endif
8582 C Derivatives in gamma(j-1) or gamma(l-1)
8583       if (l.eq.j+1 .and. l.gt.1) then
8584         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8585         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8586         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8587         vv(1)=pizda(1,1)-pizda(2,2)
8588         vv(2)=pizda(2,1)+pizda(1,2)
8589         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8590         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8591       else if (j.gt.1) then
8592         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8593         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8594         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8595         vv(1)=pizda(1,1)-pizda(2,2)
8596         vv(2)=pizda(2,1)+pizda(1,2)
8597         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8598         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8599           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8600         else
8601           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8602         endif
8603       endif
8604 C Cartesian derivatives.
8605       do iii=1,2
8606         do kkk=1,5
8607           do lll=1,3
8608 #ifdef MOMENT
8609             if (iii.eq.1) then
8610               if (imat.eq.1) then
8611                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8612               else
8613                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8614               endif
8615             else
8616               if (imat.eq.1) then
8617                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8618               else
8619                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8620               endif
8621             endif
8622 #endif
8623             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8624      &        auxvec(1))
8625             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8626             if (j.eq.l+1) then
8627               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8628      &          b1(1,itj1),auxvec(1))
8629               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8630             else
8631               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8632      &          b1(1,itl1),auxvec(1))
8633               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8634             endif
8635             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8636      &        pizda(1,1))
8637             vv(1)=pizda(1,1)-pizda(2,2)
8638             vv(2)=pizda(2,1)+pizda(1,2)
8639             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8640             if (swap) then
8641               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8642 #ifdef MOMENT
8643                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8644      &             -(s1+s2+s4)
8645 #else
8646                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8647      &             -(s2+s4)
8648 #endif
8649                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8650               else
8651 #ifdef MOMENT
8652                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8653 #else
8654                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8655 #endif
8656                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8657               endif
8658             else
8659 #ifdef MOMENT
8660               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8661 #else
8662               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8663 #endif
8664               if (l.eq.j+1) then
8665                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8666               else
8667                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8668               endif
8669             endif
8670           enddo
8671         enddo
8672       enddo
8673       return
8674       end
8675 c----------------------------------------------------------------------------
8676       double precision function eello_turn6(i,jj,kk)
8677       implicit real*8 (a-h,o-z)
8678       include 'DIMENSIONS'
8679       include 'COMMON.IOUNITS'
8680       include 'COMMON.CHAIN'
8681       include 'COMMON.DERIV'
8682       include 'COMMON.INTERACT'
8683       include 'COMMON.CONTACTS'
8684 #ifdef MOMENT
8685       include 'COMMON.CONTACTS.MOMENT'
8686 #endif
8687       include 'COMMON.TORSION'
8688       include 'COMMON.VAR'
8689       include 'COMMON.GEO'
8690       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8691      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8692      &  ggg1(3),ggg2(3)
8693       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8694      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8695 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8696 C           the respective energy moment and not to the cluster cumulant.
8697       s1=0.0d0
8698       s8=0.0d0
8699       s13=0.0d0
8700 c
8701       eello_turn6=0.0d0
8702       j=i+4
8703       k=i+1
8704       l=i+3
8705       iti=itortyp(itype(i))
8706       itk=itortyp(itype(k))
8707       itk1=itortyp(itype(k+1))
8708       itl=itortyp(itype(l))
8709       itj=itortyp(itype(j))
8710 cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8711 cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
8712 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8713 cd        eello6=0.0d0
8714 cd        return
8715 cd      endif
8716 cd      write (iout,*)
8717 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
8718 cd     &   ' and',k,l
8719 cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
8720       do iii=1,2
8721         do kkk=1,5
8722           do lll=1,3
8723             derx_turn(lll,kkk,iii)=0.0d0
8724           enddo
8725         enddo
8726       enddo
8727 cd      eij=1.0d0
8728 cd      ekl=1.0d0
8729 cd      ekont=1.0d0
8730       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8731 cd      eello6_5=0.0d0
8732 cd      write (2,*) 'eello6_5',eello6_5
8733 #ifdef MOMENT
8734       call transpose2(AEA(1,1,1),auxmat(1,1))
8735       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8736       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8737       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8738 #endif
8739       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8740       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8741       s2 = scalar2(b1(1,itk),vtemp1(1))
8742 #ifdef MOMENT
8743       call transpose2(AEA(1,1,2),atemp(1,1))
8744       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8745       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8746       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8747 #endif
8748       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8749       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8750       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8751 #ifdef MOMENT
8752       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8753       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8754       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8755       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8756       ss13 = scalar2(b1(1,itk),vtemp4(1))
8757       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8758 #endif
8759 c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8760 c      s1=0.0d0
8761 c      s2=0.0d0
8762 c      s8=0.0d0
8763 c      s12=0.0d0
8764 c      s13=0.0d0
8765       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8766 C Derivatives in gamma(i+2)
8767       s1d =0.0d0
8768       s8d =0.0d0
8769 #ifdef MOMENT
8770       call transpose2(AEA(1,1,1),auxmatd(1,1))
8771       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8772       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8773       call transpose2(AEAderg(1,1,2),atempd(1,1))
8774       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8775       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8776 #endif
8777       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8778       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8779       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8780 c      s1d=0.0d0
8781 c      s2d=0.0d0
8782 c      s8d=0.0d0
8783 c      s12d=0.0d0
8784 c      s13d=0.0d0
8785       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8786 C Derivatives in gamma(i+3)
8787 #ifdef MOMENT
8788       call transpose2(AEA(1,1,1),auxmatd(1,1))
8789       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8790       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8791       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8792 #endif
8793       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8794       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8795       s2d = scalar2(b1(1,itk),vtemp1d(1))
8796 #ifdef MOMENT
8797       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8798       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8799 #endif
8800       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8801 #ifdef MOMENT
8802       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8803       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8804       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8805 #endif
8806 c      s1d=0.0d0
8807 c      s2d=0.0d0
8808 c      s8d=0.0d0
8809 c      s12d=0.0d0
8810 c      s13d=0.0d0
8811 #ifdef MOMENT
8812       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8813      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8814 #else
8815       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8816      &               -0.5d0*ekont*(s2d+s12d)
8817 #endif
8818 C Derivatives in gamma(i+4)
8819       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8820       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8821       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8822 #ifdef MOMENT
8823       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8824       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8825       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8826 #endif
8827 c      s1d=0.0d0
8828 c      s2d=0.0d0
8829 c      s8d=0.0d0
8830 C      s12d=0.0d0
8831 c      s13d=0.0d0
8832 #ifdef MOMENT
8833       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8834 #else
8835       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8836 #endif
8837 C Derivatives in gamma(i+5)
8838 #ifdef MOMENT
8839       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8840       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8841       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8842 #endif
8843       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8844       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8845       s2d = scalar2(b1(1,itk),vtemp1d(1))
8846 #ifdef MOMENT
8847       call transpose2(AEA(1,1,2),atempd(1,1))
8848       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8849       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8850 #endif
8851       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8852       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8853 #ifdef MOMENT
8854       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8855       ss13d = scalar2(b1(1,itk),vtemp4d(1))
8856       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8857 #endif
8858 c      s1d=0.0d0
8859 c      s2d=0.0d0
8860 c      s8d=0.0d0
8861 c      s12d=0.0d0
8862 c      s13d=0.0d0
8863 #ifdef MOMENT
8864       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8865      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8866 #else
8867       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8868      &               -0.5d0*ekont*(s2d+s12d)
8869 #endif
8870 C Cartesian derivatives
8871       do iii=1,2
8872         do kkk=1,5
8873           do lll=1,3
8874 #ifdef MOMENT
8875             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8876             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8877             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8878 #endif
8879             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8880             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8881      &          vtemp1d(1))
8882             s2d = scalar2(b1(1,itk),vtemp1d(1))
8883 #ifdef MOMENT
8884             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8885             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8886             s8d = -(atempd(1,1)+atempd(2,2))*
8887      &           scalar2(cc(1,1,itl),vtemp2(1))
8888 #endif
8889             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8890      &           auxmatd(1,1))
8891             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8892             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8893 c      s1d=0.0d0
8894 c      s2d=0.0d0
8895 c      s8d=0.0d0
8896 c      s12d=0.0d0
8897 c      s13d=0.0d0
8898 #ifdef MOMENT
8899             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8900      &        - 0.5d0*(s1d+s2d)
8901 #else
8902             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8903      &        - 0.5d0*s2d
8904 #endif
8905 #ifdef MOMENT
8906             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8907      &        - 0.5d0*(s8d+s12d)
8908 #else
8909             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8910      &        - 0.5d0*s12d
8911 #endif
8912           enddo
8913         enddo
8914       enddo
8915 #ifdef MOMENT
8916       do kkk=1,5
8917         do lll=1,3
8918           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8919      &      achuj_tempd(1,1))
8920           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8921           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8922           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8923           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8924           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8925      &      vtemp4d(1))
8926           ss13d = scalar2(b1(1,itk),vtemp4d(1))
8927           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8928           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8929         enddo
8930       enddo
8931 #endif
8932 cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8933 cd     &  16*eel_turn6_num
8934 cd      goto 1112
8935       if (j.lt.nres-1) then
8936         j1=j+1
8937         j2=j-1
8938       else
8939         j1=j-1
8940         j2=j-2
8941       endif
8942       if (l.lt.nres-1) then
8943         l1=l+1
8944         l2=l-1
8945       else
8946         l1=l-1
8947         l2=l-2
8948       endif
8949       do ll=1,3
8950 cgrad        ggg1(ll)=eel_turn6*g_contij(ll,1)
8951 cgrad        ggg2(ll)=eel_turn6*g_contij(ll,2)
8952 cgrad        ghalf=0.5d0*ggg1(ll)
8953 cd        ghalf=0.0d0
8954         gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
8955         gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
8956         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
8957      &    +ekont*derx_turn(ll,2,1)
8958         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
8959         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
8960      &    +ekont*derx_turn(ll,4,1)
8961         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
8962         gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
8963         gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
8964 cgrad        ghalf=0.5d0*ggg2(ll)
8965 cd        ghalf=0.0d0
8966         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
8967      &    +ekont*derx_turn(ll,2,2)
8968         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
8969         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
8970      &    +ekont*derx_turn(ll,4,2)
8971         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
8972         gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
8973         gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
8974       enddo
8975 cd      goto 1112
8976 cgrad      do m=i+1,j-1
8977 cgrad        do ll=1,3
8978 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
8979 cgrad        enddo
8980 cgrad      enddo
8981 cgrad      do m=k+1,l-1
8982 cgrad        do ll=1,3
8983 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
8984 cgrad        enddo
8985 cgrad      enddo
8986 cgrad1112  continue
8987 cgrad      do m=i+2,j2
8988 cgrad        do ll=1,3
8989 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
8990 cgrad        enddo
8991 cgrad      enddo
8992 cgrad      do m=k+2,l2
8993 cgrad        do ll=1,3
8994 cgrad          gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
8995 cgrad        enddo
8996 cgrad      enddo
8997 cd      do iii=1,nres-3
8998 cd        write (2,*) iii,g_corr6_loc(iii)
8999 cd      enddo
9000       eello_turn6=ekont*eel_turn6
9001 cd      write (2,*) 'ekont',ekont
9002 cd      write (2,*) 'eel_turn6',ekont*eel_turn6
9003       return
9004       end
9005
9006 C-----------------------------------------------------------------------------
9007       double precision function scalar(u,v)
9008 !DIR$ INLINEALWAYS scalar
9009 #ifndef OSF
9010 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9011 #endif
9012       implicit none
9013       double precision u(3),v(3)
9014 cd      double precision sc
9015 cd      integer i
9016 cd      sc=0.0d0
9017 cd      do i=1,3
9018 cd        sc=sc+u(i)*v(i)
9019 cd      enddo
9020 cd      scalar=sc
9021
9022       scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9023       return
9024       end
9025 crc-------------------------------------------------
9026       SUBROUTINE MATVEC2(A1,V1,V2)
9027 !DIR$ INLINEALWAYS MATVEC2
9028 #ifndef OSF
9029 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9030 #endif
9031       implicit real*8 (a-h,o-z)
9032       include 'DIMENSIONS'
9033       DIMENSION A1(2,2),V1(2),V2(2)
9034 c      DO 1 I=1,2
9035 c        VI=0.0
9036 c        DO 3 K=1,2
9037 c    3     VI=VI+A1(I,K)*V1(K)
9038 c        Vaux(I)=VI
9039 c    1 CONTINUE
9040
9041       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9042       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9043
9044       v2(1)=vaux1
9045       v2(2)=vaux2
9046       END
9047 C---------------------------------------
9048       SUBROUTINE MATMAT2(A1,A2,A3)
9049 #ifndef OSF
9050 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9051 #endif
9052       implicit real*8 (a-h,o-z)
9053       include 'DIMENSIONS'
9054       DIMENSION A1(2,2),A2(2,2),A3(2,2)
9055 c      DIMENSION AI3(2,2)
9056 c        DO  J=1,2
9057 c          A3IJ=0.0
9058 c          DO K=1,2
9059 c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
9060 c          enddo
9061 c          A3(I,J)=A3IJ
9062 c       enddo
9063 c      enddo
9064
9065       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9066       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9067       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9068       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9069
9070       A3(1,1)=AI3_11
9071       A3(2,1)=AI3_21
9072       A3(1,2)=AI3_12
9073       A3(2,2)=AI3_22
9074       END
9075
9076 c-------------------------------------------------------------------------
9077       double precision function scalar2(u,v)
9078 !DIR$ INLINEALWAYS scalar2
9079       implicit none
9080       double precision u(2),v(2)
9081       double precision sc
9082       integer i
9083       scalar2=u(1)*v(1)+u(2)*v(2)
9084       return
9085       end
9086
9087 C-----------------------------------------------------------------------------
9088
9089       subroutine transpose2(a,at)
9090 !DIR$ INLINEALWAYS transpose2
9091 #ifndef OSF
9092 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9093 #endif
9094       implicit none
9095       double precision a(2,2),at(2,2)
9096       at(1,1)=a(1,1)
9097       at(1,2)=a(2,1)
9098       at(2,1)=a(1,2)
9099       at(2,2)=a(2,2)
9100       return
9101       end
9102 c--------------------------------------------------------------------------
9103       subroutine transpose(n,a,at)
9104       implicit none
9105       integer n,i,j
9106       double precision a(n,n),at(n,n)
9107       do i=1,n
9108         do j=1,n
9109           at(j,i)=a(i,j)
9110         enddo
9111       enddo
9112       return
9113       end
9114 C---------------------------------------------------------------------------
9115       subroutine prodmat3(a1,a2,kk,transp,prod)
9116 !DIR$ INLINEALWAYS prodmat3
9117 #ifndef OSF
9118 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9119 #endif
9120       implicit none
9121       integer i,j
9122       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9123       logical transp
9124 crc      double precision auxmat(2,2),prod_(2,2)
9125
9126       if (transp) then
9127 crc        call transpose2(kk(1,1),auxmat(1,1))
9128 crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9129 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9130
9131            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9132      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9133            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9134      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9135            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9136      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9137            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9138      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9139
9140       else
9141 crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9142 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9143
9144            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9145      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9146            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9147      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9148            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9149      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9150            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9151      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9152
9153       endif
9154 c      call transpose2(a2(1,1),a2t(1,1))
9155
9156 crc      print *,transp
9157 crc      print *,((prod_(i,j),i=1,2),j=1,2)
9158 crc      print *,((prod(i,j),i=1,2),j=1,2)
9159
9160       return
9161       end
9162