source/wham/src/energy_p_new.F

   1       subroutine etotal(energia,fact)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'DIMENSIONS.ZSCOPT'
   5
   6 #ifndef ISNAN
   7       external proc_proc
   8 #endif
   9 #ifdef WINPGI
  10 cMS$ATTRIBUTES C ::  proc_proc
  11 #endif
  12
  13       include 'COMMON.IOUNITS'
  14       double precision energia(0:max_ene),energia1(0:max_ene+1)
  15 #ifdef MPL
  16       include 'COMMON.INFO'
  17       external d_vadd
  18       integer ready
  19 #endif
  20       include 'COMMON.FFIELD'
  21       include 'COMMON.DERIV'
  22       include 'COMMON.INTERACT'
  23       include 'COMMON.SBRIDGE'
  24       include 'COMMON.CHAIN'
  25       double precision fact(6)
  26 cd      write(iout, '(a,i2)')'Calling etotal ipot=',ipot
  27 cd    print *,'nnt=',nnt,' nct=',nct
  28 C
  29 C Compute the side-chain and electrostatic interaction energy
  30 C
  31       goto (101,102,103,104,105) ipot
  32 C Lennard-Jones potential.
  33   101 call elj(evdw,evdw_t)
  34 cd    print '(a)','Exit ELJ'
  35       goto 106
  36 C Lennard-Jones-Kihara potential (shifted).
  37   102 call eljk(evdw,evdw_t)
  38       goto 106
  39 C Berne-Pechukas potential (dilated LJ, angular dependence).
  40   103 call ebp(evdw,evdw_t)
  41       goto 106
  42 C Gay-Berne potential (shifted LJ, angular dependence).
  43   104 call egb(evdw,evdw_t)
  44       goto 106
  45 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
  46   105 call egbv(evdw,evdw_t)
  47 C
  48 C Calculate electrostatic (H-bonding) energy of the main chain.
  49 C
  50   106 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
  51 C
  52 C Calculate excluded-volume interaction energy between peptide groups
  53 C and side chains.
  54 C
  55       call escp(evdw2,evdw2_14)
  56 c
  57 c Calculate the bond-stretching energy
  58 c
  59       call ebond(estr)
  60 c      write (iout,*) "estr",estr
  61 C
  62 C Calculate the disulfide-bridge and other energy and the contributions
  63 C from other distance constraints.
  64 cd    print *,'Calling EHPB'
  65       call edis(ehpb)
  66 cd    print *,'EHPB exitted succesfully.'
  67 C
  68 C Calculate the virtual-bond-angle energy.
  69 C
  70       call ebend(ebe)
  71 cd    print *,'Bend energy finished.'
  72 C
  73 C Calculate the SC local energy.
  74 C
  75       call esc(escloc)
  76 cd    print *,'SCLOC energy finished.'
  77 C
  78 C Calculate the virtual-bond torsional energy.
  79 C
  80 cd    print *,'nterm=',nterm
  81       call etor(etors,edihcnstr,fact(1))
  82 C
  83 C 6/23/01 Calculate double-torsional energy
  84 C
  85       call etor_d(etors_d,fact(2))
  86 C
  87 C 21/5/07 Calculate local sicdechain correlation energy
  88 C
  89       call eback_sc_corr(esccor)
  90 C
  91 C 12/1/95 Multi-body terms
  92 C
  93       n_corr=0
  94       n_corr1=0
  95       if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
  96      &    .or. wturn6.gt.0.0d0) then
  97 c         print *,"calling multibody_eello"
  98          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
  99 c         write (*,*) 'n_corr=',n_corr,' n_corr1=',n_corr1
 100 c         print *,ecorr,ecorr5,ecorr6,eturn6
 101       endif
 102       if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
 103          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
 104       endif
 105 c      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
 106 #ifdef SPLITELE
 107       etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
 108      & +wvdwpp*evdw1
 109      & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
 110      & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
 111      & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
 112      & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
 113      & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
 114      & +wbond*estr+wsccor*fact(1)*esccor
 115 #else
 116       etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
 117      & +welec*fact(1)*(ees+evdw1)
 118      & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
 119      & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
 120      & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
 121      & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
 122      & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
 123      & +wbond*estr+wsccor*fact(1)*esccor
 124 #endif
 125       energia(0)=etot
 126       energia(1)=evdw
 127 #ifdef SCP14
 128       energia(2)=evdw2-evdw2_14
 129       energia(17)=evdw2_14
 130 #else
 131       energia(2)=evdw2
 132       energia(17)=0.0d0
 133 #endif
 134 #ifdef SPLITELE
 135       energia(3)=ees
 136       energia(16)=evdw1
 137 #else
 138       energia(3)=ees+evdw1
 139       energia(16)=0.0d0
 140 #endif
 141       energia(4)=ecorr
 142       energia(5)=ecorr5
 143       energia(6)=ecorr6
 144       energia(7)=eel_loc
 145       energia(8)=eello_turn3
 146       energia(9)=eello_turn4
 147       energia(10)=eturn6
 148       energia(11)=ebe
 149       energia(12)=escloc
 150       energia(13)=etors
 151       energia(14)=etors_d
 152       energia(15)=ehpb
 153       energia(18)=estr
 154       energia(19)=esccor
 155       energia(20)=edihcnstr
 156       energia(21)=evdw_t
 157 c detecting NaNQ
 158 #ifdef ISNAN
 159 #ifdef AIX
 160       if (isnan(etot).ne.0) energia(0)=1.0d+99
 161 #else
 162       if (isnan(etot)) energia(0)=1.0d+99
 163 #endif
 164 #else
 165       i=0
 166 #ifdef WINPGI
 167       idumm=proc_proc(etot,i)
 168 #else
 169       call proc_proc(etot,i)
 170 #endif
 171       if(i.eq.1)energia(0)=1.0d+99
 172 #endif
 173 #ifdef MPL
 174 c     endif
 175 #endif
 176       if (calc_grad) then
 177 C
 178 C Sum up the components of the Cartesian gradient.
 179 C
 180 #ifdef SPLITELE
 181       do i=1,nct
 182         do j=1,3
 183           gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
 184      &                welec*fact(1)*gelc(j,i)+wvdwpp*gvdwpp(j,i)+
 185      &                wbond*gradb(j,i)+
 186      &                wstrain*ghpbc(j,i)+
 187      &                wcorr*fact(3)*gradcorr(j,i)+
 188      &                wel_loc*fact(2)*gel_loc(j,i)+
 189      &                wturn3*fact(2)*gcorr3_turn(j,i)+
 190      &                wturn4*fact(3)*gcorr4_turn(j,i)+
 191      &                wcorr5*fact(4)*gradcorr5(j,i)+
 192      &                wcorr6*fact(5)*gradcorr6(j,i)+
 193      &                wturn6*fact(5)*gcorr6_turn(j,i)+
 194      &                wsccor*fact(2)*gsccorc(j,i)
 195           gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
 196      &                  wbond*gradbx(j,i)+
 197      &                  wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
 198      &                  wsccor*fact(2)*gsccorx(j,i)
 199         enddo
 200 #else
 201       do i=1,nct
 202         do j=1,3
 203           gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
 204      &                welec*fact(1)*gelc(j,i)+wstrain*ghpbc(j,i)+
 205      &                wbond*gradb(j,i)+
 206      &                wcorr*fact(3)*gradcorr(j,i)+
 207      &                wel_loc*fact(2)*gel_loc(j,i)+
 208      &                wturn3*fact(2)*gcorr3_turn(j,i)+
 209      &                wturn4*fact(3)*gcorr4_turn(j,i)+
 210      &                wcorr5*fact(4)*gradcorr5(j,i)+
 211      &                wcorr6*fact(5)*gradcorr6(j,i)+
 212      &                wturn6*fact(5)*gcorr6_turn(j,i)+
 213      &                wsccor*fact(2)*gsccorc(j,i)
 214           gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
 215      &                  wbond*gradbx(j,i)+
 216      &                  wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
 217      &                  wsccor*fact(1)*gsccorx(j,i)
 218         enddo
 219 #endif
 220       enddo
 221
 222
 223       do i=1,nres-3
 224         gloc(i,icg)=gloc(i,icg)+wcorr*fact(3)*gcorr_loc(i)
 225      &   +wcorr5*fact(4)*g_corr5_loc(i)
 226      &   +wcorr6*fact(5)*g_corr6_loc(i)
 227      &   +wturn4*fact(3)*gel_loc_turn4(i)
 228      &   +wturn3*fact(2)*gel_loc_turn3(i)
 229      &   +wturn6*fact(5)*gel_loc_turn6(i)
 230      &   +wel_loc*fact(2)*gel_loc_loc(i)
 231      &   +wsccor*fact(1)*gsccor_loc(i)
 232       enddo
 233       endif
 234       return
 235       end
 236 C------------------------------------------------------------------------
 237       subroutine enerprint(energia,fact)
 238       implicit real*8 (a-h,o-z)
 239       include 'DIMENSIONS'
 240       include 'DIMENSIONS.ZSCOPT'
 241       include 'COMMON.IOUNITS'
 242       include 'COMMON.FFIELD'
 243       include 'COMMON.SBRIDGE'
 244       double precision energia(0:max_ene),fact(6)
 245       etot=energia(0)
 246       evdw=energia(1)+fact(6)*energia(21)
 247 #ifdef SCP14
 248       evdw2=energia(2)+energia(17)
 249 #else
 250       evdw2=energia(2)
 251 #endif
 252       ees=energia(3)
 253 #ifdef SPLITELE
 254       evdw1=energia(16)
 255 #endif
 256       ecorr=energia(4)
 257       ecorr5=energia(5)
 258       ecorr6=energia(6)
 259       eel_loc=energia(7)
 260       eello_turn3=energia(8)
 261       eello_turn4=energia(9)
 262       eello_turn6=energia(10)
 263       ebe=energia(11)
 264       escloc=energia(12)
 265       etors=energia(13)
 266       etors_d=energia(14)
 267       ehpb=energia(15)
 268       esccor=energia(19)
 269       edihcnstr=energia(20)
 270       estr=energia(18)
 271 #ifdef SPLITELE
 272       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1,
 273      &  wvdwpp,
 274      &  estr,wbond,ebe,wang,escloc,wscloc,etors,wtor*fact(1),
 275      &  etors_d,wtor_d*fact(2),ehpb,wstrain,
 276      &  ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5),
 277      &  eel_loc,wel_loc*fact(2),eello_turn3,wturn3*fact(2),
 278      &  eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
 279      &  esccor,wsccor*fact(1),edihcnstr,ebr*nss,etot
 280    10 format (/'Virtual-chain energies:'//
 281      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
 282      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
 283      & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p elec)'/
 284      & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
 285      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
 286      & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
 287      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
 288      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
 289      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
 290      & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
 291      & ' (SS bridges & dist. cnstr.)'/
 292      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
 293      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
 294      & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
 295      & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
 296      & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
 297      & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
 298      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
 299      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
 300      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
 301      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
 302      & 'ETOT=  ',1pE16.6,' (total)')
 303 #else
 304       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),estr,wbond,
 305      &  ebe,wang,escloc,wscloc,etors,wtor*fact(1),etors_d,wtor_d*fact2,
 306      &  ehpb,wstrain,ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),
 307      &  ecorr6,wcorr6*fact(5),eel_loc,wel_loc*fact(2),
 308      &  eello_turn3,wturn3*fact(2),eello_turn4,wturn4*fact(3),
 309      &  eello_turn6,wturn6*fact(5),esccor*fact(1),wsccor,
 310      &  edihcnstr,ebr*nss,etot
 311    10 format (/'Virtual-chain energies:'//
 312      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
 313      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
 314      & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
 315      & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
 316      & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
 317      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
 318      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
 319      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
 320      & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
 321      & ' (SS bridges & dist. cnstr.)'/
 322      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
 323      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
 324      & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
 325      & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
 326      & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
 327      & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
 328      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
 329      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
 330      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
 331      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
 332      & 'ETOT=  ',1pE16.6,' (total)')
 333 #endif
 334       return
 335       end
 336 C-----------------------------------------------------------------------
 337       subroutine elj(evdw,evdw_t)
 338 C
 339 C This subroutine calculates the interaction energy of nonbonded side chains
 340 C assuming the LJ potential of interaction.
 341 C
 342       implicit real*8 (a-h,o-z)
 343       include 'DIMENSIONS'
 344       include 'DIMENSIONS.ZSCOPT'
 345       include "DIMENSIONS.COMPAR"
 346       parameter (accur=1.0d-10)
 347       include 'COMMON.GEO'
 348       include 'COMMON.VAR'
 349       include 'COMMON.LOCAL'
 350       include 'COMMON.CHAIN'
 351       include 'COMMON.DERIV'
 352       include 'COMMON.INTERACT'
 353       include 'COMMON.TORSION'
 354       include 'COMMON.ENEPS'
 355       include 'COMMON.SBRIDGE'
 356       include 'COMMON.NAMES'
 357       include 'COMMON.IOUNITS'
 358       include 'COMMON.CONTACTS'
 359       dimension gg(3)
 360       integer icant
 361       external icant
 362 cd    print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
 363       do i=1,210
 364         do j=1,2
 365           eneps_temp(j,i)=0.0d0
 366         enddo
 367       enddo
 368       evdw=0.0D0
 369       evdw_t=0.0d0
 370       do i=iatsc_s,iatsc_e
 371         itypi=itype(i)
 372         itypi1=itype(i+1)
 373         xi=c(1,nres+i)
 374         yi=c(2,nres+i)
 375         zi=c(3,nres+i)
 376 C Change 12/1/95
 377         num_conti=0
 378 C
 379 C Calculate SC interaction energy.
 380 C
 381         do iint=1,nint_gr(i)
 382 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 383 cd   &                  'iend=',iend(i,iint)
 384           do j=istart(i,iint),iend(i,iint)
 385             itypj=itype(j)
 386             xj=c(1,nres+j)-xi
 387             yj=c(2,nres+j)-yi
 388             zj=c(3,nres+j)-zi
 389 C Change 12/1/95 to calculate four-body interactions
 390             rij=xj*xj+yj*yj+zj*zj
 391             rrij=1.0D0/rij
 392 c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
 393             eps0ij=eps(itypi,itypj)
 394             fac=rrij**expon2
 395             e1=fac*fac*aa(itypi,itypj)
 396             e2=fac*bb(itypi,itypj)
 397             evdwij=e1+e2
 398             ij=icant(itypi,itypj)
 399             eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij)
 400             eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij
 401 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
 402 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
 403 cd          write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
 404 cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
 405 cd   &        bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
 406 cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
 407             if (bb(itypi,itypj).gt.0.0d0) then
 408               evdw=evdw+evdwij
 409             else
 410               evdw_t=evdw_t+evdwij
 411             endif
 412             if (calc_grad) then
 413 C
 414 C Calculate the components of the gradient in DC and X
 415 C
 416             fac=-rrij*(e1+evdwij)
 417             gg(1)=xj*fac
 418             gg(2)=yj*fac
 419             gg(3)=zj*fac
 420             do k=1,3
 421               gvdwx(k,i)=gvdwx(k,i)-gg(k)
 422               gvdwx(k,j)=gvdwx(k,j)+gg(k)
 423             enddo
 424             do k=i,j-1
 425               do l=1,3
 426                 gvdwc(l,k)=gvdwc(l,k)+gg(l)
 427               enddo
 428             enddo
 429             endif
 430 C
 431 C 12/1/95, revised on 5/20/97
 432 C
 433 C Calculate the contact function. The ith column of the array JCONT will
 434 C contain the numbers of atoms that make contacts with the atom I (of numbers
 435 C greater than I). The arrays FACONT and GACONT will contain the values of
 436 C the contact function and its derivative.
 437 C
 438 C Uncomment next line, if the correlation interactions include EVDW explicitly.
 439 c           if (j.gt.i+1 .and. evdwij.le.0.0D0) then
 440 C Uncomment next line, if the correlation interactions are contact function only
 441             if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
 442               rij=dsqrt(rij)
 443               sigij=sigma(itypi,itypj)
 444               r0ij=rs0(itypi,itypj)
 445 C
 446 C Check whether the SC's are not too far to make a contact.
 447 C
 448               rcut=1.5d0*r0ij
 449               call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
 450 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
 451 C
 452               if (fcont.gt.0.0D0) then
 453 C If the SC-SC distance if close to sigma, apply spline.
 454 cAdam           call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
 455 cAdam &             fcont1,fprimcont1)
 456 cAdam           fcont1=1.0d0-fcont1
 457 cAdam           if (fcont1.gt.0.0d0) then
 458 cAdam             fprimcont=fprimcont*fcont1+fcont*fprimcont1
 459 cAdam             fcont=fcont*fcont1
 460 cAdam           endif
 461 C Uncomment following 4 lines to have the geometric average of the epsilon0's
 462 cga             eps0ij=1.0d0/dsqrt(eps0ij)
 463 cga             do k=1,3
 464 cga               gg(k)=gg(k)*eps0ij
 465 cga             enddo
 466 cga             eps0ij=-evdwij*eps0ij
 467 C Uncomment for AL's type of SC correlation interactions.
 468 cadam           eps0ij=-evdwij
 469                 num_conti=num_conti+1
 470                 jcont(num_conti,i)=j
 471                 facont(num_conti,i)=fcont*eps0ij
 472                 fprimcont=eps0ij*fprimcont/rij
 473                 fcont=expon*fcont
 474 cAdam           gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
 475 cAdam           gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
 476 cAdam           gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
 477 C Uncomment following 3 lines for Skolnick's type of SC correlation.
 478                 gacont(1,num_conti,i)=-fprimcont*xj
 479                 gacont(2,num_conti,i)=-fprimcont*yj
 480                 gacont(3,num_conti,i)=-fprimcont*zj
 481 cd              write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
 482 cd              write (iout,'(2i3,3f10.5)')
 483 cd   &           i,j,(gacont(kk,num_conti,i),kk=1,3)
 484               endif
 485             endif
 486           enddo      ! j
 487         enddo        ! iint
 488 C Change 12/1/95
 489         num_cont(i)=num_conti
 490       enddo          ! i
 491       if (calc_grad) then
 492       do i=1,nct
 493         do j=1,3
 494           gvdwc(j,i)=expon*gvdwc(j,i)
 495           gvdwx(j,i)=expon*gvdwx(j,i)
 496         enddo
 497       enddo
 498       endif
 499 C******************************************************************************
 500 C
 501 C                              N O T E !!!
 502 C
 503 C To save time, the factor of EXPON has been extracted from ALL components
 504 C of GVDWC and GRADX. Remember to multiply them by this factor before further
 505 C use!
 506 C
 507 C******************************************************************************
 508       return
 509       end
 510 C-----------------------------------------------------------------------------
 511       subroutine eljk(evdw,evdw_t)
 512 C
 513 C This subroutine calculates the interaction energy of nonbonded side chains
 514 C assuming the LJK potential of interaction.
 515 C
 516       implicit real*8 (a-h,o-z)
 517       include 'DIMENSIONS'
 518       include 'DIMENSIONS.ZSCOPT'
 519       include "DIMENSIONS.COMPAR"
 520       include 'COMMON.GEO'
 521       include 'COMMON.VAR'
 522       include 'COMMON.LOCAL'
 523       include 'COMMON.CHAIN'
 524       include 'COMMON.DERIV'
 525       include 'COMMON.INTERACT'
 526       include 'COMMON.ENEPS'
 527       include 'COMMON.IOUNITS'
 528       include 'COMMON.NAMES'
 529       dimension gg(3)
 530       logical scheck
 531       integer icant
 532       external icant
 533 c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
 534       do i=1,210
 535         do j=1,2
 536           eneps_temp(j,i)=0.0d0
 537         enddo
 538       enddo
 539       evdw=0.0D0
 540       evdw_t=0.0d0
 541       do i=iatsc_s,iatsc_e
 542         itypi=itype(i)
 543         itypi1=itype(i+1)
 544         xi=c(1,nres+i)
 545         yi=c(2,nres+i)
 546         zi=c(3,nres+i)
 547 C
 548 C Calculate SC interaction energy.
 549 C
 550         do iint=1,nint_gr(i)
 551           do j=istart(i,iint),iend(i,iint)
 552             itypj=itype(j)
 553             xj=c(1,nres+j)-xi
 554             yj=c(2,nres+j)-yi
 555             zj=c(3,nres+j)-zi
 556             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
 557             fac_augm=rrij**expon
 558             e_augm=augm(itypi,itypj)*fac_augm
 559             r_inv_ij=dsqrt(rrij)
 560             rij=1.0D0/r_inv_ij
 561             r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
 562             fac=r_shift_inv**expon
 563             e1=fac*fac*aa(itypi,itypj)
 564             e2=fac*bb(itypi,itypj)
 565             evdwij=e_augm+e1+e2
 566             ij=icant(itypi,itypj)
 567             eneps_temp(1,ij)=eneps_temp(1,ij)+(e1+a_augm)
 568      &        /dabs(eps(itypi,itypj))
 569             eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps(itypi,itypj)
 570 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
 571 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
 572 cd          write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
 573 cd   &        restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
 574 cd   &        bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
 575 cd   &        sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
 576 cd   &        (c(k,i),k=1,3),(c(k,j),k=1,3)
 577             if (bb(itypi,itypj).gt.0.0d0) then
 578               evdw=evdw+evdwij
 579             else
 580               evdw_t=evdw_t+evdwij
 581             endif
 582             if (calc_grad) then
 583 C
 584 C Calculate the components of the gradient in DC and X
 585 C
 586             fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
 587             gg(1)=xj*fac
 588             gg(2)=yj*fac
 589             gg(3)=zj*fac
 590             do k=1,3
 591               gvdwx(k,i)=gvdwx(k,i)-gg(k)
 592               gvdwx(k,j)=gvdwx(k,j)+gg(k)
 593             enddo
 594             do k=i,j-1
 595               do l=1,3
 596                 gvdwc(l,k)=gvdwc(l,k)+gg(l)
 597               enddo
 598             enddo
 599             endif
 600           enddo      ! j
 601         enddo        ! iint
 602       enddo          ! i
 603       if (calc_grad) then
 604       do i=1,nct
 605         do j=1,3
 606           gvdwc(j,i)=expon*gvdwc(j,i)
 607           gvdwx(j,i)=expon*gvdwx(j,i)
 608         enddo
 609       enddo
 610       endif
 611       return
 612       end
 613 C-----------------------------------------------------------------------------
 614       subroutine ebp(evdw,evdw_t)
 615 C
 616 C This subroutine calculates the interaction energy of nonbonded side chains
 617 C assuming the Berne-Pechukas potential of interaction.
 618 C
 619       implicit real*8 (a-h,o-z)
 620       include 'DIMENSIONS'
 621       include 'DIMENSIONS.ZSCOPT'
 622       include "DIMENSIONS.COMPAR"
 623       include 'COMMON.GEO'
 624       include 'COMMON.VAR'
 625       include 'COMMON.LOCAL'
 626       include 'COMMON.CHAIN'
 627       include 'COMMON.DERIV'
 628       include 'COMMON.NAMES'
 629       include 'COMMON.INTERACT'
 630       include 'COMMON.ENEPS'
 631       include 'COMMON.IOUNITS'
 632       include 'COMMON.CALC'
 633       common /srutu/ icall
 634 c     double precision rrsave(maxdim)
 635       logical lprn
 636       integer icant
 637       external icant
 638       do i=1,210
 639         do j=1,2
 640           eneps_temp(j,i)=0.0d0
 641         enddo
 642       enddo
 643       evdw=0.0D0
 644       evdw_t=0.0d0
 645 c     print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
 646 c     if (icall.eq.0) then
 647 c       lprn=.true.
 648 c     else
 649         lprn=.false.
 650 c     endif
 651       ind=0
 652       do i=iatsc_s,iatsc_e
 653         itypi=itype(i)
 654         itypi1=itype(i+1)
 655         xi=c(1,nres+i)
 656         yi=c(2,nres+i)
 657         zi=c(3,nres+i)
 658         dxi=dc_norm(1,nres+i)
 659         dyi=dc_norm(2,nres+i)
 660         dzi=dc_norm(3,nres+i)
 661         dsci_inv=vbld_inv(i+nres)
 662 C
 663 C Calculate SC interaction energy.
 664 C
 665         do iint=1,nint_gr(i)
 666           do j=istart(i,iint),iend(i,iint)
 667             ind=ind+1
 668             itypj=itype(j)
 669             dscj_inv=vbld_inv(j+nres)
 670             chi1=chi(itypi,itypj)
 671             chi2=chi(itypj,itypi)
 672             chi12=chi1*chi2
 673             chip1=chip(itypi)
 674             chip2=chip(itypj)
 675             chip12=chip1*chip2
 676             alf1=alp(itypi)
 677             alf2=alp(itypj)
 678             alf12=0.5D0*(alf1+alf2)
 679 C For diagnostics only!!!
 680 c           chi1=0.0D0
 681 c           chi2=0.0D0
 682 c           chi12=0.0D0
 683 c           chip1=0.0D0
 684 c           chip2=0.0D0
 685 c           chip12=0.0D0
 686 c           alf1=0.0D0
 687 c           alf2=0.0D0
 688 c           alf12=0.0D0
 689             xj=c(1,nres+j)-xi
 690             yj=c(2,nres+j)-yi
 691             zj=c(3,nres+j)-zi
 692             dxj=dc_norm(1,nres+j)
 693             dyj=dc_norm(2,nres+j)
 694             dzj=dc_norm(3,nres+j)
 695             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
 696 cd          if (icall.eq.0) then
 697 cd            rrsave(ind)=rrij
 698 cd          else
 699 cd            rrij=rrsave(ind)
 700 cd          endif
 701             rij=dsqrt(rrij)
 702 C Calculate the angle-dependent terms of energy & contributions to derivatives.
 703             call sc_angular
 704 C Calculate whole angle-dependent part of epsilon and contributions
 705 C to its derivatives
 706             fac=(rrij*sigsq)**expon2
 707             e1=fac*fac*aa(itypi,itypj)
 708             e2=fac*bb(itypi,itypj)
 709             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
 710             eps2der=evdwij*eps3rt
 711             eps3der=evdwij*eps2rt
 712             evdwij=evdwij*eps2rt*eps3rt
 713             ij=icant(itypi,itypj)
 714             aux=eps1*eps2rt**2*eps3rt**2
 715             eneps_temp(1,ij)=eneps_temp(1,ij)+e1*aux
 716      &        /dabs(eps(itypi,itypj))
 717             eneps_temp(2,ij)=eneps_temp(2,ij)+e2*aux/eps(itypi,itypj)
 718             if (bb(itypi,itypj).gt.0.0d0) then
 719               evdw=evdw+evdwij
 720             else
 721               evdw_t=evdw_t+evdwij
 722             endif
 723             if (calc_grad) then
 724             if (lprn) then
 725             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
 726             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
 727 cd            write (iout,'(2(a3,i3,2x),15(0pf7.3))')
 728 cd     &        restyp(itypi),i,restyp(itypj),j,
 729 cd     &        epsi,sigm,chi1,chi2,chip1,chip2,
 730 cd     &        eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
 731 cd     &        om1,om2,om12,1.0D0/dsqrt(rrij),
 732 cd     &        evdwij
 733             endif
 734 C Calculate gradient components.
 735             e1=e1*eps1*eps2rt**2*eps3rt**2
 736             fac=-expon*(e1+evdwij)
 737             sigder=fac/sigsq
 738             fac=rrij*fac
 739 C Calculate radial part of the gradient
 740             gg(1)=xj*fac
 741             gg(2)=yj*fac
 742             gg(3)=zj*fac
 743 C Calculate the angular part of the gradient and sum add the contributions
 744 C to the appropriate components of the Cartesian gradient.
 745             call sc_grad
 746             endif
 747           enddo      ! j
 748         enddo        ! iint
 749       enddo          ! i
 750 c     stop
 751       return
 752       end
 753 C-----------------------------------------------------------------------------
 754       subroutine egb(evdw,evdw_t)
 755 C
 756 C This subroutine calculates the interaction energy of nonbonded side chains
 757 C assuming the Gay-Berne potential of interaction.
 758 C
 759       implicit real*8 (a-h,o-z)
 760       include 'DIMENSIONS'
 761       include 'DIMENSIONS.ZSCOPT'
 762       include "DIMENSIONS.COMPAR"
 763       include 'COMMON.GEO'
 764       include 'COMMON.VAR'
 765       include 'COMMON.LOCAL'
 766       include 'COMMON.CHAIN'
 767       include 'COMMON.DERIV'
 768       include 'COMMON.NAMES'
 769       include 'COMMON.INTERACT'
 770       include 'COMMON.ENEPS'
 771       include 'COMMON.IOUNITS'
 772       include 'COMMON.CALC'
 773       logical lprn
 774       common /srutu/icall
 775       integer icant
 776       external icant
 777       do i=1,210
 778         do j=1,2
 779           eneps_temp(j,i)=0.0d0
 780         enddo
 781       enddo
 782 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 783       evdw=0.0D0
 784       evdw_t=0.0d0
 785       lprn=.false.
 786 c      if (icall.gt.0) lprn=.true.
 787       ind=0
 788       do i=iatsc_s,iatsc_e
 789         itypi=itype(i)
 790         itypi1=itype(i+1)
 791         xi=c(1,nres+i)
 792         yi=c(2,nres+i)
 793         zi=c(3,nres+i)
 794         dxi=dc_norm(1,nres+i)
 795         dyi=dc_norm(2,nres+i)
 796         dzi=dc_norm(3,nres+i)
 797         dsci_inv=vbld_inv(i+nres)
 798 C
 799 C Calculate SC interaction energy.
 800 C
 801         do iint=1,nint_gr(i)
 802           do j=istart(i,iint),iend(i,iint)
 803             ind=ind+1
 804             itypj=itype(j)
 805             dscj_inv=vbld_inv(j+nres)
 806             sig0ij=sigma(itypi,itypj)
 807             chi1=chi(itypi,itypj)
 808             chi2=chi(itypj,itypi)
 809             chi12=chi1*chi2
 810             chip1=chip(itypi)
 811             chip2=chip(itypj)
 812             chip12=chip1*chip2
 813             alf1=alp(itypi)
 814             alf2=alp(itypj)
 815             alf12=0.5D0*(alf1+alf2)
 816 C For diagnostics only!!!
 817 c           chi1=0.0D0
 818 c           chi2=0.0D0
 819 c           chi12=0.0D0
 820 c           chip1=0.0D0
 821 c           chip2=0.0D0
 822 c           chip12=0.0D0
 823 c           alf1=0.0D0
 824 c           alf2=0.0D0
 825 c           alf12=0.0D0
 826             xj=c(1,nres+j)-xi
 827             yj=c(2,nres+j)-yi
 828             zj=c(3,nres+j)-zi
 829             dxj=dc_norm(1,nres+j)
 830             dyj=dc_norm(2,nres+j)
 831             dzj=dc_norm(3,nres+j)
 832 c            write (iout,*) i,j,xj,yj,zj
 833             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
 834             rij=dsqrt(rrij)
 835 C Calculate angle-dependent terms of energy and contributions to their
 836 C derivatives.
 837             call sc_angular
 838             sigsq=1.0D0/sigsq
 839             sig=sig0ij*dsqrt(sigsq)
 840             rij_shift=1.0D0/rij-sig+sig0ij
 841 C I hate to put IF's in the loops, but here don't have another choice!!!!
 842             if (rij_shift.le.0.0D0) then
 843               evdw=1.0D20
 844               return
 845             endif
 846             sigder=-sig*sigsq
 847 c---------------------------------------------------------------
 848             rij_shift=1.0D0/rij_shift
 849             fac=rij_shift**expon
 850             e1=fac*fac*aa(itypi,itypj)
 851             e2=fac*bb(itypi,itypj)
 852             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
 853             eps2der=evdwij*eps3rt
 854             eps3der=evdwij*eps2rt
 855             evdwij=evdwij*eps2rt*eps3rt
 856             if (bb(itypi,itypj).gt.0) then
 857               evdw=evdw+evdwij
 858             else
 859               evdw_t=evdw_t+evdwij
 860             endif
 861             ij=icant(itypi,itypj)
 862             aux=eps1*eps2rt**2*eps3rt**2
 863             eneps_temp(1,ij)=eneps_temp(1,ij)+aux*e1
 864      &        /dabs(eps(itypi,itypj))
 865             eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
 866 c            write (iout,*) "i",i," j",j," itypi",itypi," itypj",itypj,
 867 c     &         " ij",ij," eneps",aux*e1/dabs(eps(itypi,itypj)),
 868 c     &         aux*e2/eps(itypi,itypj)
 869             if (lprn) then
 870             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
 871             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
 872             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
 873      &        restyp(itypi),i,restyp(itypj),j,
 874      &        epsi,sigm,chi1,chi2,chip1,chip2,
 875      &        eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
 876      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
 877      &        evdwij
 878             endif
 879             if (calc_grad) then
 880 C Calculate gradient components.
 881             e1=e1*eps1*eps2rt**2*eps3rt**2
 882             fac=-expon*(e1+evdwij)*rij_shift
 883             sigder=fac*sigder
 884             fac=rij*fac
 885 C Calculate the radial part of the gradient
 886             gg(1)=xj*fac
 887             gg(2)=yj*fac
 888             gg(3)=zj*fac
 889 C Calculate angular part of the gradient.
 890             call sc_grad
 891             endif
 892           enddo      ! j
 893         enddo        ! iint
 894       enddo          ! i
 895       return
 896       end
 897 C-----------------------------------------------------------------------------
 898       subroutine egbv(evdw,evdw_t)
 899 C
 900 C This subroutine calculates the interaction energy of nonbonded side chains
 901 C assuming the Gay-Berne-Vorobjev potential of interaction.
 902 C
 903       implicit real*8 (a-h,o-z)
 904       include 'DIMENSIONS'
 905       include 'DIMENSIONS.ZSCOPT'
 906       include "DIMENSIONS.COMPAR"
 907       include 'COMMON.GEO'
 908       include 'COMMON.VAR'
 909       include 'COMMON.LOCAL'
 910       include 'COMMON.CHAIN'
 911       include 'COMMON.DERIV'
 912       include 'COMMON.NAMES'
 913       include 'COMMON.INTERACT'
 914       include 'COMMON.ENEPS'
 915       include 'COMMON.IOUNITS'
 916       include 'COMMON.CALC'
 917       common /srutu/ icall
 918       logical lprn
 919       integer icant
 920       external icant
 921       do i=1,210
 922         do j=1,2
 923           eneps_temp(j,i)=0.0d0
 924         enddo
 925       enddo
 926       evdw=0.0D0
 927       evdw_t=0.0d0
 928 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 929       evdw=0.0D0
 930       lprn=.false.
 931 c      if (icall.gt.0) lprn=.true.
 932       ind=0
 933       do i=iatsc_s,iatsc_e
 934         itypi=itype(i)
 935         itypi1=itype(i+1)
 936         xi=c(1,nres+i)
 937         yi=c(2,nres+i)
 938         zi=c(3,nres+i)
 939         dxi=dc_norm(1,nres+i)
 940         dyi=dc_norm(2,nres+i)
 941         dzi=dc_norm(3,nres+i)
 942         dsci_inv=vbld_inv(i+nres)
 943 C
 944 C Calculate SC interaction energy.
 945 C
 946         do iint=1,nint_gr(i)
 947           do j=istart(i,iint),iend(i,iint)
 948             ind=ind+1
 949             itypj=itype(j)
 950             dscj_inv=vbld_inv(j+nres)
 951             sig0ij=sigma(itypi,itypj)
 952             r0ij=r0(itypi,itypj)
 953             chi1=chi(itypi,itypj)
 954             chi2=chi(itypj,itypi)
 955             chi12=chi1*chi2
 956             chip1=chip(itypi)
 957             chip2=chip(itypj)
 958             chip12=chip1*chip2
 959             alf1=alp(itypi)
 960             alf2=alp(itypj)
 961             alf12=0.5D0*(alf1+alf2)
 962 C For diagnostics only!!!
 963 c           chi1=0.0D0
 964 c           chi2=0.0D0
 965 c           chi12=0.0D0
 966 c           chip1=0.0D0
 967 c           chip2=0.0D0
 968 c           chip12=0.0D0
 969 c           alf1=0.0D0
 970 c           alf2=0.0D0
 971 c           alf12=0.0D0
 972             xj=c(1,nres+j)-xi
 973             yj=c(2,nres+j)-yi
 974             zj=c(3,nres+j)-zi
 975             dxj=dc_norm(1,nres+j)
 976             dyj=dc_norm(2,nres+j)
 977             dzj=dc_norm(3,nres+j)
 978             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
 979             rij=dsqrt(rrij)
 980 C Calculate angle-dependent terms of energy and contributions to their
 981 C derivatives.
 982             call sc_angular
 983             sigsq=1.0D0/sigsq
 984             sig=sig0ij*dsqrt(sigsq)
 985             rij_shift=1.0D0/rij-sig+r0ij
 986 C I hate to put IF's in the loops, but here don't have another choice!!!!
 987             if (rij_shift.le.0.0D0) then
 988               evdw=1.0D20
 989               return
 990             endif
 991             sigder=-sig*sigsq
 992 c---------------------------------------------------------------
 993             rij_shift=1.0D0/rij_shift
 994             fac=rij_shift**expon
 995             e1=fac*fac*aa(itypi,itypj)
 996             e2=fac*bb(itypi,itypj)
 997             evdwij=eps1*eps2rt*eps3rt*(e1+e2)
 998             eps2der=evdwij*eps3rt
 999             eps3der=evdwij*eps2rt
1000             fac_augm=rrij**expon
1001             e_augm=augm(itypi,itypj)*fac_augm
1002             evdwij=evdwij*eps2rt*eps3rt
1003             if (bb(itypi,itypj).gt.0.0d0) then
1004               evdw=evdw+evdwij+e_augm
1005             else
1006               evdw_t=evdw_t+evdwij+e_augm
1007             endif
1008             ij=icant(itypi,itypj)
1009             aux=eps1*eps2rt**2*eps3rt**2
1010             eneps_temp(1,ij)=eneps_temp(1,ij)+aux*(e1+e_augm)
1011      &        /dabs(eps(itypi,itypj))
1012             eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
1013 c            eneps_temp(ij)=eneps_temp(ij)
1014 c     &         +(evdwij+e_augm)/eps(itypi,itypj)
1015 c            if (lprn) then
1016 c            sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1017 c            epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1018 c            write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1019 c     &        restyp(itypi),i,restyp(itypj),j,
1020 c     &        epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1021 c     &        chi1,chi2,chip1,chip2,
1022 c     &        eps1,eps2rt**2,eps3rt**2,
1023 c     &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1024 c     &        evdwij+e_augm
1025 c            endif
1026             if (calc_grad) then
1027 C Calculate gradient components.
1028             e1=e1*eps1*eps2rt**2*eps3rt**2
1029             fac=-expon*(e1+evdwij)*rij_shift
1030             sigder=fac*sigder
1031             fac=rij*fac-2*expon*rrij*e_augm
1032 C Calculate the radial part of the gradient
1033             gg(1)=xj*fac
1034             gg(2)=yj*fac
1035             gg(3)=zj*fac
1036 C Calculate angular part of the gradient.
1037             call sc_grad
1038             endif
1039           enddo      ! j
1040         enddo        ! iint
1041       enddo          ! i
1042       return
1043       end
1044 C-----------------------------------------------------------------------------
1045       subroutine sc_angular
1046 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1047 C om12. Called by ebp, egb, and egbv.
1048       implicit none
1049       include 'COMMON.CALC'
1050       erij(1)=xj*rij
1051       erij(2)=yj*rij
1052       erij(3)=zj*rij
1053       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1054       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1055       om12=dxi*dxj+dyi*dyj+dzi*dzj
1056       chiom12=chi12*om12
1057 C Calculate eps1(om12) and its derivative in om12
1058       faceps1=1.0D0-om12*chiom12
1059       faceps1_inv=1.0D0/faceps1
1060       eps1=dsqrt(faceps1_inv)
1061 C Following variable is eps1*deps1/dom12
1062       eps1_om12=faceps1_inv*chiom12
1063 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1064 C and om12.
1065       om1om2=om1*om2
1066       chiom1=chi1*om1
1067       chiom2=chi2*om2
1068       facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1069       sigsq=1.0D0-facsig*faceps1_inv
1070       sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1071       sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1072       sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1073 C Calculate eps2 and its derivatives in om1, om2, and om12.
1074       chipom1=chip1*om1
1075       chipom2=chip2*om2
1076       chipom12=chip12*om12
1077       facp=1.0D0-om12*chipom12
1078       facp_inv=1.0D0/facp
1079       facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1080 C Following variable is the square root of eps2
1081       eps2rt=1.0D0-facp1*facp_inv
1082 C Following three variables are the derivatives of the square root of eps
1083 C in om1, om2, and om12.
1084       eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1085       eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1086       eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1087 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1088       eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1089 C Calculate whole angle-dependent part of epsilon and contributions
1090 C to its derivatives
1091       return
1092       end
1093 C----------------------------------------------------------------------------
1094       subroutine sc_grad
1095       implicit real*8 (a-h,o-z)
1096       include 'DIMENSIONS'
1097       include 'DIMENSIONS.ZSCOPT'
1098       include 'COMMON.CHAIN'
1099       include 'COMMON.DERIV'
1100       include 'COMMON.CALC'
1101       double precision dcosom1(3),dcosom2(3)
1102       eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1103       eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1104       eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1105      &     -2.0D0*alf12*eps3der+sigder*sigsq_om12
1106       do k=1,3
1107         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1108         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1109       enddo
1110       do k=1,3
1111         gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1112       enddo
1113       do k=1,3
1114         gvdwx(k,i)=gvdwx(k,i)-gg(k)
1115      &            +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1116      &            +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1117         gvdwx(k,j)=gvdwx(k,j)+gg(k)
1118      &            +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1119      &            +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1120       enddo
1121 C
1122 C Calculate the components of the gradient in DC and X
1123 C
1124       do k=i,j-1
1125         do l=1,3
1126           gvdwc(l,k)=gvdwc(l,k)+gg(l)
1127         enddo
1128       enddo
1129       return
1130       end
1131 c------------------------------------------------------------------------------
1132       subroutine vec_and_deriv
1133       implicit real*8 (a-h,o-z)
1134       include 'DIMENSIONS'
1135       include 'DIMENSIONS.ZSCOPT'
1136       include 'COMMON.IOUNITS'
1137       include 'COMMON.GEO'
1138       include 'COMMON.VAR'
1139       include 'COMMON.LOCAL'
1140       include 'COMMON.CHAIN'
1141       include 'COMMON.VECTORS'
1142       include 'COMMON.DERIV'
1143       include 'COMMON.INTERACT'
1144       dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
1145 C Compute the local reference systems. For reference system (i), the
1146 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1147 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1148       do i=1,nres-1
1149 c          if (i.eq.nres-1 .or. itel(i+1).eq.0) then
1150           if (i.eq.nres-1) then
1151 C Case of the last full residue
1152 C Compute the Z-axis
1153             call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
1154             costh=dcos(pi-theta(nres))
1155             fac=1.0d0/dsqrt(1.0d0-costh*costh)
1156             do k=1,3
1157               uz(k,i)=fac*uz(k,i)
1158             enddo
1159             if (calc_grad) then
1160 C Compute the derivatives of uz
1161             uzder(1,1,1)= 0.0d0
1162             uzder(2,1,1)=-dc_norm(3,i-1)
1163             uzder(3,1,1)= dc_norm(2,i-1)
1164             uzder(1,2,1)= dc_norm(3,i-1)
1165             uzder(2,2,1)= 0.0d0
1166             uzder(3,2,1)=-dc_norm(1,i-1)
1167             uzder(1,3,1)=-dc_norm(2,i-1)
1168             uzder(2,3,1)= dc_norm(1,i-1)
1169             uzder(3,3,1)= 0.0d0
1170             uzder(1,1,2)= 0.0d0
1171             uzder(2,1,2)= dc_norm(3,i)
1172             uzder(3,1,2)=-dc_norm(2,i)
1173             uzder(1,2,2)=-dc_norm(3,i)
1174             uzder(2,2,2)= 0.0d0
1175             uzder(3,2,2)= dc_norm(1,i)
1176             uzder(1,3,2)= dc_norm(2,i)
1177             uzder(2,3,2)=-dc_norm(1,i)
1178             uzder(3,3,2)= 0.0d0
1179             endif
1180 C Compute the Y-axis
1181             facy=fac
1182             do k=1,3
1183               uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
1184             enddo
1185             if (calc_grad) then
1186 C Compute the derivatives of uy
1187             do j=1,3
1188               do k=1,3
1189                 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
1190      &                        -dc_norm(k,i)*dc_norm(j,i-1)
1191                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1192               enddo
1193               uyder(j,j,1)=uyder(j,j,1)-costh
1194               uyder(j,j,2)=1.0d0+uyder(j,j,2)
1195             enddo
1196             do j=1,2
1197               do k=1,3
1198                 do l=1,3
1199                   uygrad(l,k,j,i)=uyder(l,k,j)
1200                   uzgrad(l,k,j,i)=uzder(l,k,j)
1201                 enddo
1202               enddo
1203             enddo
1204             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1205             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1206             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1207             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1208             endif
1209           else
1210 C Other residues
1211 C Compute the Z-axis
1212             call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
1213             costh=dcos(pi-theta(i+2))
1214             fac=1.0d0/dsqrt(1.0d0-costh*costh)
1215             do k=1,3
1216               uz(k,i)=fac*uz(k,i)
1217             enddo
1218             if (calc_grad) then
1219 C Compute the derivatives of uz
1220             uzder(1,1,1)= 0.0d0
1221             uzder(2,1,1)=-dc_norm(3,i+1)
1222             uzder(3,1,1)= dc_norm(2,i+1)
1223             uzder(1,2,1)= dc_norm(3,i+1)
1224             uzder(2,2,1)= 0.0d0
1225             uzder(3,2,1)=-dc_norm(1,i+1)
1226             uzder(1,3,1)=-dc_norm(2,i+1)
1227             uzder(2,3,1)= dc_norm(1,i+1)
1228             uzder(3,3,1)= 0.0d0
1229             uzder(1,1,2)= 0.0d0
1230             uzder(2,1,2)= dc_norm(3,i)
1231             uzder(3,1,2)=-dc_norm(2,i)
1232             uzder(1,2,2)=-dc_norm(3,i)
1233             uzder(2,2,2)= 0.0d0
1234             uzder(3,2,2)= dc_norm(1,i)
1235             uzder(1,3,2)= dc_norm(2,i)
1236             uzder(2,3,2)=-dc_norm(1,i)
1237             uzder(3,3,2)= 0.0d0
1238             endif
1239 C Compute the Y-axis
1240             facy=fac
1241             do k=1,3
1242               uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1243             enddo
1244             if (calc_grad) then
1245 C Compute the derivatives of uy
1246             do j=1,3
1247               do k=1,3
1248                 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
1249      &                        -dc_norm(k,i)*dc_norm(j,i+1)
1250                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1251               enddo
1252               uyder(j,j,1)=uyder(j,j,1)-costh
1253               uyder(j,j,2)=1.0d0+uyder(j,j,2)
1254             enddo
1255             do j=1,2
1256               do k=1,3
1257                 do l=1,3
1258                   uygrad(l,k,j,i)=uyder(l,k,j)
1259                   uzgrad(l,k,j,i)=uzder(l,k,j)
1260                 enddo
1261               enddo
1262             enddo
1263             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1264             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1265             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1266             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1267           endif
1268           endif
1269       enddo
1270       if (calc_grad) then
1271       do i=1,nres-1
1272         vbld_inv_temp(1)=vbld_inv(i+1)
1273         if (i.lt.nres-1) then
1274           vbld_inv_temp(2)=vbld_inv(i+2)
1275         else
1276           vbld_inv_temp(2)=vbld_inv(i)
1277         endif
1278         do j=1,2
1279           do k=1,3
1280             do l=1,3
1281               uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
1282               uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
1283             enddo
1284           enddo
1285         enddo
1286       enddo
1287       endif
1288       return
1289       end
1290 C-----------------------------------------------------------------------------
1291       subroutine vec_and_deriv_test
1292       implicit real*8 (a-h,o-z)
1293       include 'DIMENSIONS'
1294       include 'DIMENSIONS.ZSCOPT'
1295       include 'COMMON.IOUNITS'
1296       include 'COMMON.GEO'
1297       include 'COMMON.VAR'
1298       include 'COMMON.LOCAL'
1299       include 'COMMON.CHAIN'
1300       include 'COMMON.VECTORS'
1301       dimension uyder(3,3,2),uzder(3,3,2)
1302 C Compute the local reference systems. For reference system (i), the
1303 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1304 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1305       do i=1,nres-1
1306           if (i.eq.nres-1) then
1307 C Case of the last full residue
1308 C Compute the Z-axis
1309             call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
1310             costh=dcos(pi-theta(nres))
1311             fac=1.0d0/dsqrt(1.0d0-costh*costh)
1312 c            write (iout,*) 'fac',fac,
1313 c     &        1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1314             fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1315             do k=1,3
1316               uz(k,i)=fac*uz(k,i)
1317             enddo
1318 C Compute the derivatives of uz
1319             uzder(1,1,1)= 0.0d0
1320             uzder(2,1,1)=-dc_norm(3,i-1)
1321             uzder(3,1,1)= dc_norm(2,i-1)
1322             uzder(1,2,1)= dc_norm(3,i-1)
1323             uzder(2,2,1)= 0.0d0
1324             uzder(3,2,1)=-dc_norm(1,i-1)
1325             uzder(1,3,1)=-dc_norm(2,i-1)
1326             uzder(2,3,1)= dc_norm(1,i-1)
1327             uzder(3,3,1)= 0.0d0
1328             uzder(1,1,2)= 0.0d0
1329             uzder(2,1,2)= dc_norm(3,i)
1330             uzder(3,1,2)=-dc_norm(2,i)
1331             uzder(1,2,2)=-dc_norm(3,i)
1332             uzder(2,2,2)= 0.0d0
1333             uzder(3,2,2)= dc_norm(1,i)
1334             uzder(1,3,2)= dc_norm(2,i)
1335             uzder(2,3,2)=-dc_norm(1,i)
1336             uzder(3,3,2)= 0.0d0
1337 C Compute the Y-axis
1338             do k=1,3
1339               uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
1340             enddo
1341             facy=fac
1342             facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
1343      &       (scalar(dc_norm(1,i-1),dc_norm(1,i-1))**2-
1344      &        scalar(dc_norm(1,i),dc_norm(1,i-1))**2))
1345             do k=1,3
1346 c              uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1347               uy(k,i)=
1348 c     &        facy*(
1349      &        dc_norm(k,i-1)*scalar(dc_norm(1,i),dc_norm(1,i))
1350      &        -scalar(dc_norm(1,i),dc_norm(1,i-1))*dc_norm(k,i)
1351 c     &        )
1352             enddo
1353 c            write (iout,*) 'facy',facy,
1354 c     &       1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1355             facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1356             do k=1,3
1357               uy(k,i)=facy*uy(k,i)
1358             enddo
1359 C Compute the derivatives of uy
1360             do j=1,3
1361               do k=1,3
1362                 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
1363      &                        -dc_norm(k,i)*dc_norm(j,i-1)
1364                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1365               enddo
1366 c              uyder(j,j,1)=uyder(j,j,1)-costh
1367 c              uyder(j,j,2)=1.0d0+uyder(j,j,2)
1368               uyder(j,j,1)=uyder(j,j,1)
1369      &          -scalar(dc_norm(1,i),dc_norm(1,i-1))
1370               uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
1371      &          +uyder(j,j,2)
1372             enddo
1373             do j=1,2
1374               do k=1,3
1375                 do l=1,3
1376                   uygrad(l,k,j,i)=uyder(l,k,j)
1377                   uzgrad(l,k,j,i)=uzder(l,k,j)
1378                 enddo
1379               enddo
1380             enddo
1381             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1382             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1383             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1384             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1385           else
1386 C Other residues
1387 C Compute the Z-axis
1388             call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
1389             costh=dcos(pi-theta(i+2))
1390             fac=1.0d0/dsqrt(1.0d0-costh*costh)
1391             fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1392             do k=1,3
1393               uz(k,i)=fac*uz(k,i)
1394             enddo
1395 C Compute the derivatives of uz
1396             uzder(1,1,1)= 0.0d0
1397             uzder(2,1,1)=-dc_norm(3,i+1)
1398             uzder(3,1,1)= dc_norm(2,i+1)
1399             uzder(1,2,1)= dc_norm(3,i+1)
1400             uzder(2,2,1)= 0.0d0
1401             uzder(3,2,1)=-dc_norm(1,i+1)
1402             uzder(1,3,1)=-dc_norm(2,i+1)
1403             uzder(2,3,1)= dc_norm(1,i+1)
1404             uzder(3,3,1)= 0.0d0
1405             uzder(1,1,2)= 0.0d0
1406             uzder(2,1,2)= dc_norm(3,i)
1407             uzder(3,1,2)=-dc_norm(2,i)
1408             uzder(1,2,2)=-dc_norm(3,i)
1409             uzder(2,2,2)= 0.0d0
1410             uzder(3,2,2)= dc_norm(1,i)
1411             uzder(1,3,2)= dc_norm(2,i)
1412             uzder(2,3,2)=-dc_norm(1,i)
1413             uzder(3,3,2)= 0.0d0
1414 C Compute the Y-axis
1415             facy=fac
1416             facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
1417      &       (scalar(dc_norm(1,i+1),dc_norm(1,i+1))**2-
1418      &        scalar(dc_norm(1,i),dc_norm(1,i+1))**2))
1419             do k=1,3
1420 c              uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1421               uy(k,i)=
1422 c     &        facy*(
1423      &        dc_norm(k,i+1)*scalar(dc_norm(1,i),dc_norm(1,i))
1424      &        -scalar(dc_norm(1,i),dc_norm(1,i+1))*dc_norm(k,i)
1425 c     &        )
1426             enddo
1427 c            write (iout,*) 'facy',facy,
1428 c     &       1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1429             facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1430             do k=1,3
1431               uy(k,i)=facy*uy(k,i)
1432             enddo
1433 C Compute the derivatives of uy
1434             do j=1,3
1435               do k=1,3
1436                 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
1437      &                        -dc_norm(k,i)*dc_norm(j,i+1)
1438                 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1439               enddo
1440 c              uyder(j,j,1)=uyder(j,j,1)-costh
1441 c              uyder(j,j,2)=1.0d0+uyder(j,j,2)
1442               uyder(j,j,1)=uyder(j,j,1)
1443      &          -scalar(dc_norm(1,i),dc_norm(1,i+1))
1444               uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
1445      &          +uyder(j,j,2)
1446             enddo
1447             do j=1,2
1448               do k=1,3
1449                 do l=1,3
1450                   uygrad(l,k,j,i)=uyder(l,k,j)
1451                   uzgrad(l,k,j,i)=uzder(l,k,j)
1452                 enddo
1453               enddo
1454             enddo
1455             call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1456             call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1457             call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1458             call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1459           endif
1460       enddo
1461       do i=1,nres-1
1462         do j=1,2
1463           do k=1,3
1464             do l=1,3
1465               uygrad(l,k,j,i)=vblinv*uygrad(l,k,j,i)
1466               uzgrad(l,k,j,i)=vblinv*uzgrad(l,k,j,i)
1467             enddo
1468           enddo
1469         enddo
1470       enddo
1471       return
1472       end
1473 C-----------------------------------------------------------------------------
1474       subroutine check_vecgrad
1475       implicit real*8 (a-h,o-z)
1476       include 'DIMENSIONS'
1477       include 'DIMENSIONS.ZSCOPT'
1478       include 'COMMON.IOUNITS'
1479       include 'COMMON.GEO'
1480       include 'COMMON.VAR'
1481       include 'COMMON.LOCAL'
1482       include 'COMMON.CHAIN'
1483       include 'COMMON.VECTORS'
1484       dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
1485       dimension uyt(3,maxres),uzt(3,maxres)
1486       dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
1487       double precision delta /1.0d-7/
1488       call vec_and_deriv
1489 cd      do i=1,nres
1490 crc          write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
1491 crc          write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
1492 crc          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
1493 cd          write(iout,'(2i5,2(3f10.5,5x))') i,1,
1494 cd     &     (dc_norm(if90,i),if90=1,3)
1495 cd          write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
1496 cd          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
1497 cd          write(iout,'(a)')
1498 cd      enddo
1499       do i=1,nres
1500         do j=1,2
1501           do k=1,3
1502             do l=1,3
1503               uygradt(l,k,j,i)=uygrad(l,k,j,i)
1504               uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
1505             enddo
1506           enddo
1507         enddo
1508       enddo
1509       call vec_and_deriv
1510       do i=1,nres
1511         do j=1,3
1512           uyt(j,i)=uy(j,i)
1513           uzt(j,i)=uz(j,i)
1514         enddo
1515       enddo
1516       do i=1,nres
1517 cd        write (iout,*) 'i=',i
1518         do k=1,3
1519           erij(k)=dc_norm(k,i)
1520         enddo
1521         do j=1,3
1522           do k=1,3
1523             dc_norm(k,i)=erij(k)
1524           enddo
1525           dc_norm(j,i)=dc_norm(j,i)+delta
1526 c          fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
1527 c          do k=1,3
1528 c            dc_norm(k,i)=dc_norm(k,i)/fac
1529 c          enddo
1530 c          write (iout,*) (dc_norm(k,i),k=1,3)
1531 c          write (iout,*) (erij(k),k=1,3)
1532           call vec_and_deriv
1533           do k=1,3
1534             uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
1535             uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
1536             uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
1537             uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
1538           enddo
1539 c          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1540 c     &      j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
1541 c     &      (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
1542         enddo
1543         do k=1,3
1544           dc_norm(k,i)=erij(k)
1545         enddo
1546 cd        do k=1,3
1547 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1548 cd     &      k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
1549 cd     &      (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
1550 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1551 cd     &      k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
1552 cd     &      (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
1553 cd          write (iout,'(a)')
1554 cd        enddo
1555       enddo
1556       return
1557       end
1558 C--------------------------------------------------------------------------
1559       subroutine set_matrices
1560       implicit real*8 (a-h,o-z)
1561       include 'DIMENSIONS'
1562       include 'DIMENSIONS.ZSCOPT'
1563       include 'COMMON.IOUNITS'
1564       include 'COMMON.GEO'
1565       include 'COMMON.VAR'
1566       include 'COMMON.LOCAL'
1567       include 'COMMON.CHAIN'
1568       include 'COMMON.DERIV'
1569       include 'COMMON.INTERACT'
1570       include 'COMMON.CONTACTS'
1571       include 'COMMON.TORSION'
1572       include 'COMMON.VECTORS'
1573       include 'COMMON.FFIELD'
1574       double precision auxvec(2),auxmat(2,2)
1575 C
1576 C Compute the virtual-bond-torsional-angle dependent quantities needed
1577 C to calculate the el-loc multibody terms of various order.
1578 C
1579       do i=3,nres+1
1580         if (i .lt. nres+1) then
1581           sin1=dsin(phi(i))
1582           cos1=dcos(phi(i))
1583           sintab(i-2)=sin1
1584           costab(i-2)=cos1
1585           obrot(1,i-2)=cos1
1586           obrot(2,i-2)=sin1
1587           sin2=dsin(2*phi(i))
1588           cos2=dcos(2*phi(i))
1589           sintab2(i-2)=sin2
1590           costab2(i-2)=cos2
1591           obrot2(1,i-2)=cos2
1592           obrot2(2,i-2)=sin2
1593           Ug(1,1,i-2)=-cos1
1594           Ug(1,2,i-2)=-sin1
1595           Ug(2,1,i-2)=-sin1
1596           Ug(2,2,i-2)= cos1
1597           Ug2(1,1,i-2)=-cos2
1598           Ug2(1,2,i-2)=-sin2
1599           Ug2(2,1,i-2)=-sin2
1600           Ug2(2,2,i-2)= cos2
1601         else
1602           costab(i-2)=1.0d0
1603           sintab(i-2)=0.0d0
1604           obrot(1,i-2)=1.0d0
1605           obrot(2,i-2)=0.0d0
1606           obrot2(1,i-2)=0.0d0
1607           obrot2(2,i-2)=0.0d0
1608           Ug(1,1,i-2)=1.0d0
1609           Ug(1,2,i-2)=0.0d0
1610           Ug(2,1,i-2)=0.0d0
1611           Ug(2,2,i-2)=1.0d0
1612           Ug2(1,1,i-2)=0.0d0
1613           Ug2(1,2,i-2)=0.0d0
1614           Ug2(2,1,i-2)=0.0d0
1615           Ug2(2,2,i-2)=0.0d0
1616         endif
1617         if (i .gt. 3 .and. i .lt. nres+1) then
1618           obrot_der(1,i-2)=-sin1
1619           obrot_der(2,i-2)= cos1
1620           Ugder(1,1,i-2)= sin1
1621           Ugder(1,2,i-2)=-cos1
1622           Ugder(2,1,i-2)=-cos1
1623           Ugder(2,2,i-2)=-sin1
1624           dwacos2=cos2+cos2
1625           dwasin2=sin2+sin2
1626           obrot2_der(1,i-2)=-dwasin2
1627           obrot2_der(2,i-2)= dwacos2
1628           Ug2der(1,1,i-2)= dwasin2
1629           Ug2der(1,2,i-2)=-dwacos2
1630           Ug2der(2,1,i-2)=-dwacos2
1631           Ug2der(2,2,i-2)=-dwasin2
1632         else
1633           obrot_der(1,i-2)=0.0d0
1634           obrot_der(2,i-2)=0.0d0
1635           Ugder(1,1,i-2)=0.0d0
1636           Ugder(1,2,i-2)=0.0d0
1637           Ugder(2,1,i-2)=0.0d0
1638           Ugder(2,2,i-2)=0.0d0
1639           obrot2_der(1,i-2)=0.0d0
1640           obrot2_der(2,i-2)=0.0d0
1641           Ug2der(1,1,i-2)=0.0d0
1642           Ug2der(1,2,i-2)=0.0d0
1643           Ug2der(2,1,i-2)=0.0d0
1644           Ug2der(2,2,i-2)=0.0d0
1645         endif
1646         if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
1647           iti = itortyp(itype(i-2))
1648         else
1649           iti=ntortyp+1
1650         endif
1651         if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
1652           iti1 = itortyp(itype(i-1))
1653         else
1654           iti1=ntortyp+1
1655         endif
1656 cd        write (iout,*) '*******i',i,' iti1',iti
1657 cd        write (iout,*) 'b1',b1(:,iti)
1658 cd        write (iout,*) 'b2',b2(:,iti)
1659 cd        write (iout,*) 'Ug',Ug(:,:,i-2)
1660         if (i .gt. iatel_s+2) then
1661           call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
1662           call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
1663           call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
1664           call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
1665           call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
1666           call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
1667           call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
1668         else
1669           do k=1,2
1670             Ub2(k,i-2)=0.0d0
1671             Ctobr(k,i-2)=0.0d0
1672             Dtobr2(k,i-2)=0.0d0
1673             do l=1,2
1674               EUg(l,k,i-2)=0.0d0
1675               CUg(l,k,i-2)=0.0d0
1676               DUg(l,k,i-2)=0.0d0
1677               DtUg2(l,k,i-2)=0.0d0
1678             enddo
1679           enddo
1680         endif
1681         call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
1682         call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
1683         call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
1684         call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
1685         call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
1686         call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
1687         call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
1688         do k=1,2
1689           muder(k,i-2)=Ub2der(k,i-2)
1690         enddo
1691         if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
1692           iti1 = itortyp(itype(i-1))
1693         else
1694           iti1=ntortyp+1
1695         endif
1696         do k=1,2
1697           mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
1698         enddo
1699 C Vectors and matrices dependent on a single virtual-bond dihedral.
1700         call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
1701         call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
1702         call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
1703         call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
1704         call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
1705         call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
1706         call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
1707         call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
1708         call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
1709 cd        write (iout,*) 'i',i,' mu ',(mu(k,i-2),k=1,2),
1710 cd     &  ' mu1',(b1(k,i-2),k=1,2),' mu2',(Ub2(k,i-2),k=1,2)
1711       enddo
1712 C Matrices dependent on two consecutive virtual-bond dihedrals.
1713 C The order of matrices is from left to right.
1714       do i=2,nres-1
1715         call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
1716         call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
1717         call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
1718         call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
1719         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
1720         call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
1721         call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
1722         call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
1723       enddo
1724 cd      do i=1,nres
1725 cd        iti = itortyp(itype(i))
1726 cd        write (iout,*) i
1727 cd        do j=1,2
1728 cd        write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
1729 cd     &  (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
1730 cd        enddo
1731 cd      enddo
1732       return
1733       end
1734 C--------------------------------------------------------------------------
1735       subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
1736 C
1737 C This subroutine calculates the average interaction energy and its gradient
1738 C in the virtual-bond vectors between non-adjacent peptide groups, based on
1739 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
1740 C The potential depends both on the distance of peptide-group centers and on
1741 C the orientation of the CA-CA virtual bonds.
1742 C
1743       implicit real*8 (a-h,o-z)
1744       include 'DIMENSIONS'
1745       include 'DIMENSIONS.ZSCOPT'
1746       include 'COMMON.CONTROL'
1747       include 'COMMON.IOUNITS'
1748       include 'COMMON.GEO'
1749       include 'COMMON.VAR'
1750       include 'COMMON.LOCAL'
1751       include 'COMMON.CHAIN'
1752       include 'COMMON.DERIV'
1753       include 'COMMON.INTERACT'
1754       include 'COMMON.CONTACTS'
1755       include 'COMMON.TORSION'
1756       include 'COMMON.VECTORS'
1757       include 'COMMON.FFIELD'
1758       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
1759      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
1760       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
1761      &    aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
1762       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1
1763 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
1764       double precision scal_el /0.5d0/
1765 C 12/13/98
1766 C 13-go grudnia roku pamietnego...
1767       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
1768      &                   0.0d0,1.0d0,0.0d0,
1769      &                   0.0d0,0.0d0,1.0d0/
1770 cd      write(iout,*) 'In EELEC'
1771 cd      do i=1,nloctyp
1772 cd        write(iout,*) 'Type',i
1773 cd        write(iout,*) 'B1',B1(:,i)
1774 cd        write(iout,*) 'B2',B2(:,i)
1775 cd        write(iout,*) 'CC',CC(:,:,i)
1776 cd        write(iout,*) 'DD',DD(:,:,i)
1777 cd        write(iout,*) 'EE',EE(:,:,i)
1778 cd      enddo
1779 cd      call check_vecgrad
1780 cd      stop
1781       if (icheckgrad.eq.1) then
1782         do i=1,nres-1
1783           fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
1784           do k=1,3
1785             dc_norm(k,i)=dc(k,i)*fac
1786           enddo
1787 c          write (iout,*) 'i',i,' fac',fac
1788         enddo
1789       endif
1790       if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
1791      &    .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
1792      &    wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
1793 cd      if (wel_loc.gt.0.0d0) then
1794         if (icheckgrad.eq.1) then
1795         call vec_and_deriv_test
1796         else
1797         call vec_and_deriv
1798         endif
1799         call set_matrices
1800       endif
1801 cd      do i=1,nres-1
1802 cd        write (iout,*) 'i=',i
1803 cd        do k=1,3
1804 cd          write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
1805 cd        enddo
1806 cd        do k=1,3
1807 cd          write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
1808 cd     &     uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
1809 cd        enddo
1810 cd      enddo
1811       num_conti_hb=0
1812       ees=0.0D0
1813       evdw1=0.0D0
1814       eel_loc=0.0d0
1815       eello_turn3=0.0d0
1816       eello_turn4=0.0d0
1817       ind=0
1818       do i=1,nres
1819         num_cont_hb(i)=0
1820       enddo
1821 cd      print '(a)','Enter EELEC'
1822 cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
1823       do i=1,nres
1824         gel_loc_loc(i)=0.0d0
1825         gcorr_loc(i)=0.0d0
1826       enddo
1827       do i=iatel_s,iatel_e
1828         if (itel(i).eq.0) goto 1215
1829         dxi=dc(1,i)
1830         dyi=dc(2,i)
1831         dzi=dc(3,i)
1832         dx_normi=dc_norm(1,i)
1833         dy_normi=dc_norm(2,i)
1834         dz_normi=dc_norm(3,i)
1835         xmedi=c(1,i)+0.5d0*dxi
1836         ymedi=c(2,i)+0.5d0*dyi
1837         zmedi=c(3,i)+0.5d0*dzi
1838         num_conti=0
1839 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
1840         do j=ielstart(i),ielend(i)
1841           if (itel(j).eq.0) goto 1216
1842           ind=ind+1
1843           iteli=itel(i)
1844           itelj=itel(j)
1845           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
1846           aaa=app(iteli,itelj)
1847           bbb=bpp(iteli,itelj)
1848 C Diagnostics only!!!
1849 c         aaa=0.0D0
1850 c         bbb=0.0D0
1851 c         ael6i=0.0D0
1852 c         ael3i=0.0D0
1853 C End diagnostics
1854           ael6i=ael6(iteli,itelj)
1855           ael3i=ael3(iteli,itelj)
1856           dxj=dc(1,j)
1857           dyj=dc(2,j)
1858           dzj=dc(3,j)
1859           dx_normj=dc_norm(1,j)
1860           dy_normj=dc_norm(2,j)
1861           dz_normj=dc_norm(3,j)
1862           xj=c(1,j)+0.5D0*dxj-xmedi
1863           yj=c(2,j)+0.5D0*dyj-ymedi
1864           zj=c(3,j)+0.5D0*dzj-zmedi
1865           rij=xj*xj+yj*yj+zj*zj
1866           rrmij=1.0D0/rij
1867           rij=dsqrt(rij)
1868           rmij=1.0D0/rij
1869           r3ij=rrmij*rmij
1870           r6ij=r3ij*r3ij
1871           cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
1872           cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
1873           cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
1874           fac=cosa-3.0D0*cosb*cosg
1875           ev1=aaa*r6ij*r6ij
1876 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
1877           if (j.eq.i+2) ev1=scal_el*ev1
1878           ev2=bbb*r6ij
1879           fac3=ael6i*r6ij
1880           fac4=ael3i*r3ij
1881           evdwij=ev1+ev2
1882           el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
1883           el2=fac4*fac
1884           eesij=el1+el2
1885 c          write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij
1886 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
1887           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
1888           ees=ees+eesij
1889           evdw1=evdw1+evdwij
1890 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
1891 cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
1892 cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
1893 cd     &      xmedi,ymedi,zmedi,xj,yj,zj
1894 C
1895 C Calculate contributions to the Cartesian gradient.
1896 C
1897 #ifdef SPLITELE
1898           facvdw=-6*rrmij*(ev1+evdwij)
1899           facel=-3*rrmij*(el1+eesij)
1900           fac1=fac
1901           erij(1)=xj*rmij
1902           erij(2)=yj*rmij
1903           erij(3)=zj*rmij
1904           if (calc_grad) then
1905 *
1906 * Radial derivatives. First process both termini of the fragment (i,j)
1907 *
1908           ggg(1)=facel*xj
1909           ggg(2)=facel*yj
1910           ggg(3)=facel*zj
1911           do k=1,3
1912             ghalf=0.5D0*ggg(k)
1913             gelc(k,i)=gelc(k,i)+ghalf
1914             gelc(k,j)=gelc(k,j)+ghalf
1915           enddo
1916 *
1917 * Loop over residues i+1 thru j-1.
1918 *
1919           do k=i+1,j-1
1920             do l=1,3
1921               gelc(l,k)=gelc(l,k)+ggg(l)
1922             enddo
1923           enddo
1924           ggg(1)=facvdw*xj
1925           ggg(2)=facvdw*yj
1926           ggg(3)=facvdw*zj
1927           do k=1,3
1928             ghalf=0.5D0*ggg(k)
1929             gvdwpp(k,i)=gvdwpp(k,i)+ghalf
1930             gvdwpp(k,j)=gvdwpp(k,j)+ghalf
1931           enddo
1932 *
1933 * Loop over residues i+1 thru j-1.
1934 *
1935           do k=i+1,j-1
1936             do l=1,3
1937               gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
1938             enddo
1939           enddo
1940 #else
1941           facvdw=ev1+evdwij
1942           facel=el1+eesij
1943           fac1=fac
1944           fac=-3*rrmij*(facvdw+facvdw+facel)
1945           erij(1)=xj*rmij
1946           erij(2)=yj*rmij
1947           erij(3)=zj*rmij
1948           if (calc_grad) then
1949 *
1950 * Radial derivatives. First process both termini of the fragment (i,j)
1951 *
1952           ggg(1)=fac*xj
1953           ggg(2)=fac*yj
1954           ggg(3)=fac*zj
1955           do k=1,3
1956             ghalf=0.5D0*ggg(k)
1957             gelc(k,i)=gelc(k,i)+ghalf
1958             gelc(k,j)=gelc(k,j)+ghalf
1959           enddo
1960 *
1961 * Loop over residues i+1 thru j-1.
1962 *
1963           do k=i+1,j-1
1964             do l=1,3
1965               gelc(l,k)=gelc(l,k)+ggg(l)
1966             enddo
1967           enddo
1968 #endif
1969 *
1970 * Angular part
1971 *
1972           ecosa=2.0D0*fac3*fac1+fac4
1973           fac4=-3.0D0*fac4
1974           fac3=-6.0D0*fac3
1975           ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
1976           ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
1977           do k=1,3
1978             dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
1979             dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
1980           enddo
1981 cd        print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
1982 cd   &          (dcosg(k),k=1,3)
1983           do k=1,3
1984             ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
1985           enddo
1986           do k=1,3
1987             ghalf=0.5D0*ggg(k)
1988             gelc(k,i)=gelc(k,i)+ghalf
1989      &               +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
1990      &               + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
1991             gelc(k,j)=gelc(k,j)+ghalf
1992      &               +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
1993      &               + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
1994           enddo
1995           do k=i+1,j-1
1996             do l=1,3
1997               gelc(l,k)=gelc(l,k)+ggg(l)
1998             enddo
1999           enddo
2000           endif
2001
2002           IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2003      &        .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
2004      &        .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
2005 C
2006 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
2007 C   energy of a peptide unit is assumed in the form of a second-order
2008 C   Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
2009 C   Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
2010 C   are computed for EVERY pair of non-contiguous peptide groups.
2011 C
2012           if (j.lt.nres-1) then
2013             j1=j+1
2014             j2=j-1
2015           else
2016             j1=j-1
2017             j2=j-2
2018           endif
2019           kkk=0
2020           do k=1,2
2021             do l=1,2
2022               kkk=kkk+1
2023               muij(kkk)=mu(k,i)*mu(l,j)
2024             enddo
2025           enddo
2026 cd         write (iout,*) 'EELEC: i',i,' j',j
2027 cd          write (iout,*) 'j',j,' j1',j1,' j2',j2
2028 cd          write(iout,*) 'muij',muij
2029           ury=scalar(uy(1,i),erij)
2030           urz=scalar(uz(1,i),erij)
2031           vry=scalar(uy(1,j),erij)
2032           vrz=scalar(uz(1,j),erij)
2033           a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
2034           a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
2035           a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
2036           a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
2037 C For diagnostics only
2038 cd          a22=1.0d0
2039 cd          a23=1.0d0
2040 cd          a32=1.0d0
2041 cd          a33=1.0d0
2042           fac=dsqrt(-ael6i)*r3ij
2043 cd          write (2,*) 'fac=',fac
2044 C For diagnostics only
2045 cd          fac=1.0d0
2046           a22=a22*fac
2047           a23=a23*fac
2048           a32=a32*fac
2049           a33=a33*fac
2050 cd          write (iout,'(4i5,4f10.5)')
2051 cd     &     i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
2052 cd          write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
2053 cd          write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') (uy(k,i),k=1,3),
2054 cd     &      (uz(k,i),k=1,3),(uy(k,j),k=1,3),(uz(k,j),k=1,3)
2055 cd          write (iout,'(4f10.5)')
2056 cd     &      scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
2057 cd     &      scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
2058 cd          write (iout,'(4f10.5)') ury,urz,vry,vrz
2059 cd           write (iout,'(2i3,9f10.5/)') i,j,
2060 cd     &      fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
2061           if (calc_grad) then
2062 C Derivatives of the elements of A in virtual-bond vectors
2063           call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
2064 cd          do k=1,3
2065 cd            do l=1,3
2066 cd              erder(k,l)=0.0d0
2067 cd            enddo
2068 cd          enddo
2069           do k=1,3
2070             uryg(k,1)=scalar(erder(1,k),uy(1,i))
2071             uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
2072             uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
2073             urzg(k,1)=scalar(erder(1,k),uz(1,i))
2074             urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
2075             urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
2076             vryg(k,1)=scalar(erder(1,k),uy(1,j))
2077             vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
2078             vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
2079             vrzg(k,1)=scalar(erder(1,k),uz(1,j))
2080             vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
2081             vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
2082           enddo
2083 cd          do k=1,3
2084 cd            do l=1,3
2085 cd              uryg(k,l)=0.0d0
2086 cd              urzg(k,l)=0.0d0
2087 cd              vryg(k,l)=0.0d0
2088 cd              vrzg(k,l)=0.0d0
2089 cd            enddo
2090 cd          enddo
2091 C Compute radial contributions to the gradient
2092           facr=-3.0d0*rrmij
2093           a22der=a22*facr
2094           a23der=a23*facr
2095           a32der=a32*facr
2096           a33der=a33*facr
2097 cd          a22der=0.0d0
2098 cd          a23der=0.0d0
2099 cd          a32der=0.0d0
2100 cd          a33der=0.0d0
2101           agg(1,1)=a22der*xj
2102           agg(2,1)=a22der*yj
2103           agg(3,1)=a22der*zj
2104           agg(1,2)=a23der*xj
2105           agg(2,2)=a23der*yj
2106           agg(3,2)=a23der*zj
2107           agg(1,3)=a32der*xj
2108           agg(2,3)=a32der*yj
2109           agg(3,3)=a32der*zj
2110           agg(1,4)=a33der*xj
2111           agg(2,4)=a33der*yj
2112           agg(3,4)=a33der*zj
2113 C Add the contributions coming from er
2114           fac3=-3.0d0*fac
2115           do k=1,3
2116             agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
2117             agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
2118             agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
2119             agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
2120           enddo
2121           do k=1,3
2122 C Derivatives in DC(i)
2123             ghalf1=0.5d0*agg(k,1)
2124             ghalf2=0.5d0*agg(k,2)
2125             ghalf3=0.5d0*agg(k,3)
2126             ghalf4=0.5d0*agg(k,4)
2127             aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
2128      &      -3.0d0*uryg(k,2)*vry)+ghalf1
2129             aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
2130      &      -3.0d0*uryg(k,2)*vrz)+ghalf2
2131             aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
2132      &      -3.0d0*urzg(k,2)*vry)+ghalf3
2133             aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
2134      &      -3.0d0*urzg(k,2)*vrz)+ghalf4
2135 C Derivatives in DC(i+1)
2136             aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
2137      &      -3.0d0*uryg(k,3)*vry)+agg(k,1)
2138             aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
2139      &      -3.0d0*uryg(k,3)*vrz)+agg(k,2)
2140             aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
2141      &      -3.0d0*urzg(k,3)*vry)+agg(k,3)
2142             aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
2143      &      -3.0d0*urzg(k,3)*vrz)+agg(k,4)
2144 C Derivatives in DC(j)
2145             aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
2146      &      -3.0d0*vryg(k,2)*ury)+ghalf1
2147             aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
2148      &      -3.0d0*vrzg(k,2)*ury)+ghalf2
2149             aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
2150      &      -3.0d0*vryg(k,2)*urz)+ghalf3
2151             aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
2152      &      -3.0d0*vrzg(k,2)*urz)+ghalf4
2153 C Derivatives in DC(j+1) or DC(nres-1)
2154             aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
2155      &      -3.0d0*vryg(k,3)*ury)
2156             aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
2157      &      -3.0d0*vrzg(k,3)*ury)
2158             aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
2159      &      -3.0d0*vryg(k,3)*urz)
2160             aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
2161      &      -3.0d0*vrzg(k,3)*urz)
2162 cd            aggi(k,1)=ghalf1
2163 cd            aggi(k,2)=ghalf2
2164 cd            aggi(k,3)=ghalf3
2165 cd            aggi(k,4)=ghalf4
2166 C Derivatives in DC(i+1)
2167 cd            aggi1(k,1)=agg(k,1)
2168 cd            aggi1(k,2)=agg(k,2)
2169 cd            aggi1(k,3)=agg(k,3)
2170 cd            aggi1(k,4)=agg(k,4)
2171 C Derivatives in DC(j)
2172 cd            aggj(k,1)=ghalf1
2173 cd            aggj(k,2)=ghalf2
2174 cd            aggj(k,3)=ghalf3
2175 cd            aggj(k,4)=ghalf4
2176 C Derivatives in DC(j+1)
2177 cd            aggj1(k,1)=0.0d0
2178 cd            aggj1(k,2)=0.0d0
2179 cd            aggj1(k,3)=0.0d0
2180 cd            aggj1(k,4)=0.0d0
2181             if (j.eq.nres-1 .and. i.lt.j-2) then
2182               do l=1,4
2183                 aggj1(k,l)=aggj1(k,l)+agg(k,l)
2184 cd                aggj1(k,l)=agg(k,l)
2185               enddo
2186             endif
2187           enddo
2188           endif
2189 c          goto 11111
2190 C Check the loc-el terms by numerical integration
2191           acipa(1,1)=a22
2192           acipa(1,2)=a23
2193           acipa(2,1)=a32
2194           acipa(2,2)=a33
2195           a22=-a22
2196           a23=-a23
2197           do l=1,2
2198             do k=1,3
2199               agg(k,l)=-agg(k,l)
2200               aggi(k,l)=-aggi(k,l)
2201               aggi1(k,l)=-aggi1(k,l)
2202               aggj(k,l)=-aggj(k,l)
2203               aggj1(k,l)=-aggj1(k,l)
2204             enddo
2205           enddo
2206           if (j.lt.nres-1) then
2207             a22=-a22
2208             a32=-a32
2209             do l=1,3,2
2210               do k=1,3
2211                 agg(k,l)=-agg(k,l)
2212                 aggi(k,l)=-aggi(k,l)
2213                 aggi1(k,l)=-aggi1(k,l)
2214                 aggj(k,l)=-aggj(k,l)
2215                 aggj1(k,l)=-aggj1(k,l)
2216               enddo
2217             enddo
2218           else
2219             a22=-a22
2220             a23=-a23
2221             a32=-a32
2222             a33=-a33
2223             do l=1,4
2224               do k=1,3
2225                 agg(k,l)=-agg(k,l)
2226                 aggi(k,l)=-aggi(k,l)
2227                 aggi1(k,l)=-aggi1(k,l)
2228                 aggj(k,l)=-aggj(k,l)
2229                 aggj1(k,l)=-aggj1(k,l)
2230               enddo
2231             enddo
2232           endif
2233           ENDIF ! WCORR
2234 11111     continue
2235           IF (wel_loc.gt.0.0d0) THEN
2236 C Contribution to the local-electrostatic energy coming from the i-j pair
2237           eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
2238      &     +a33*muij(4)
2239 cd          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
2240 cd          write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
2241           eel_loc=eel_loc+eel_loc_ij
2242 C Partial derivatives in virtual-bond dihedral angles gamma
2243           if (calc_grad) then
2244           if (i.gt.1)
2245      &    gel_loc_loc(i-1)=gel_loc_loc(i-1)+
2246      &            a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
2247      &           +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
2248           gel_loc_loc(j-1)=gel_loc_loc(j-1)+
2249      &            a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
2250      &           +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
2251 cd          call checkint3(i,j,mu1,mu2,a22,a23,a32,a33,acipa,eel_loc_ij)
2252 cd          write(iout,*) 'agg  ',agg
2253 cd          write(iout,*) 'aggi ',aggi
2254 cd          write(iout,*) 'aggi1',aggi1
2255 cd          write(iout,*) 'aggj ',aggj
2256 cd          write(iout,*) 'aggj1',aggj1
2257
2258 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
2259           do l=1,3
2260             ggg(l)=agg(l,1)*muij(1)+
2261      &          agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
2262           enddo
2263           do k=i+2,j2
2264             do l=1,3
2265               gel_loc(l,k)=gel_loc(l,k)+ggg(l)
2266             enddo
2267           enddo
2268 C Remaining derivatives of eello
2269           do l=1,3
2270             gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
2271      &          aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
2272             gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
2273      &          aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
2274             gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
2275      &          aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
2276             gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
2277      &          aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
2278           enddo
2279           endif
2280           ENDIF
2281           if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
2282 C Contributions from turns
2283             a_temp(1,1)=a22
2284             a_temp(1,2)=a23
2285             a_temp(2,1)=a32
2286             a_temp(2,2)=a33
2287             call eturn34(i,j,eello_turn3,eello_turn4)
2288           endif
2289 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
2290           if (j.gt.i+1 .and. num_conti.le.maxconts) then
2291 C
2292 C Calculate the contact function. The ith column of the array JCONT will
2293 C contain the numbers of atoms that make contacts with the atom I (of numbers
2294 C greater than I). The arrays FACONT and GACONT will contain the values of
2295 C the contact function and its derivative.
2296 c           r0ij=1.02D0*rpp(iteli,itelj)
2297 c           r0ij=1.11D0*rpp(iteli,itelj)
2298             r0ij=2.20D0*rpp(iteli,itelj)
2299 c           r0ij=1.55D0*rpp(iteli,itelj)
2300             call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
2301             if (fcont.gt.0.0D0) then
2302               num_conti=num_conti+1
2303               if (num_conti.gt.maxconts) then
2304                 write (iout,*) 'WARNING - max. # of contacts exceeded;',
2305      &                         ' will skip next contacts for this conf.'
2306               else
2307                 jcont_hb(num_conti,i)=j
2308                 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
2309      &          wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
2310 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
2311 C  terms.
2312                 d_cont(num_conti,i)=rij
2313 cd                write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
2314 C     --- Electrostatic-interaction matrix ---
2315                 a_chuj(1,1,num_conti,i)=a22
2316                 a_chuj(1,2,num_conti,i)=a23
2317                 a_chuj(2,1,num_conti,i)=a32
2318                 a_chuj(2,2,num_conti,i)=a33
2319 C     --- Gradient of rij
2320                 do kkk=1,3
2321                   grij_hb_cont(kkk,num_conti,i)=erij(kkk)
2322                 enddo
2323 c             if (i.eq.1) then
2324 c                a_chuj(1,1,num_conti,i)=-0.61d0
2325 c                a_chuj(1,2,num_conti,i)= 0.4d0
2326 c                a_chuj(2,1,num_conti,i)= 0.65d0
2327 c                a_chuj(2,2,num_conti,i)= 0.50d0
2328 c             else if (i.eq.2) then
2329 c                a_chuj(1,1,num_conti,i)= 0.0d0
2330 c                a_chuj(1,2,num_conti,i)= 0.0d0
2331 c                a_chuj(2,1,num_conti,i)= 0.0d0
2332 c                a_chuj(2,2,num_conti,i)= 0.0d0
2333 c             endif
2334 C     --- and its gradients
2335 cd                write (iout,*) 'i',i,' j',j
2336 cd                do kkk=1,3
2337 cd                write (iout,*) 'iii 1 kkk',kkk
2338 cd                write (iout,*) agg(kkk,:)
2339 cd                enddo
2340 cd                do kkk=1,3
2341 cd                write (iout,*) 'iii 2 kkk',kkk
2342 cd                write (iout,*) aggi(kkk,:)
2343 cd                enddo
2344 cd                do kkk=1,3
2345 cd                write (iout,*) 'iii 3 kkk',kkk
2346 cd                write (iout,*) aggi1(kkk,:)
2347 cd                enddo
2348 cd                do kkk=1,3
2349 cd                write (iout,*) 'iii 4 kkk',kkk
2350 cd                write (iout,*) aggj(kkk,:)
2351 cd                enddo
2352 cd                do kkk=1,3
2353 cd                write (iout,*) 'iii 5 kkk',kkk
2354 cd                write (iout,*) aggj1(kkk,:)
2355 cd                enddo
2356                 kkll=0
2357                 do k=1,2
2358                   do l=1,2
2359                     kkll=kkll+1
2360                     do m=1,3
2361                       a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
2362                       a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
2363                       a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
2364                       a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
2365                       a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
2366 c                      do mm=1,5
2367 c                      a_chuj_der(k,l,m,mm,num_conti,i)=0.0d0
2368 c                      enddo
2369                     enddo
2370                   enddo
2371                 enddo
2372                 ENDIF
2373                 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
2374 C Calculate contact energies
2375                 cosa4=4.0D0*cosa
2376                 wij=cosa-3.0D0*cosb*cosg
2377                 cosbg1=cosb+cosg
2378                 cosbg2=cosb-cosg
2379 c               fac3=dsqrt(-ael6i)/r0ij**3
2380                 fac3=dsqrt(-ael6i)*r3ij
2381                 ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
2382                 ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
2383 c               ees0mij=0.0D0
2384                 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
2385                 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
2386 C Diagnostics. Comment out or remove after debugging!
2387 c               ees0p(num_conti,i)=0.5D0*fac3*ees0pij
2388 c               ees0m(num_conti,i)=0.5D0*fac3*ees0mij
2389 c               ees0m(num_conti,i)=0.0D0
2390 C End diagnostics.
2391 c                write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
2392 c     & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
2393                 facont_hb(num_conti,i)=fcont
2394                 if (calc_grad) then
2395 C Angular derivatives of the contact function
2396                 ees0pij1=fac3/ees0pij
2397                 ees0mij1=fac3/ees0mij
2398                 fac3p=-3.0D0*fac3*rrmij
2399                 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
2400                 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
2401 c               ees0mij1=0.0D0
2402                 ecosa1=       ees0pij1*( 1.0D0+0.5D0*wij)
2403                 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
2404                 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
2405                 ecosa2=       ees0mij1*(-1.0D0+0.5D0*wij)
2406                 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
2407                 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
2408                 ecosap=ecosa1+ecosa2
2409                 ecosbp=ecosb1+ecosb2
2410                 ecosgp=ecosg1+ecosg2
2411                 ecosam=ecosa1-ecosa2
2412                 ecosbm=ecosb1-ecosb2
2413                 ecosgm=ecosg1-ecosg2
2414 C Diagnostics
2415 c               ecosap=ecosa1
2416 c               ecosbp=ecosb1
2417 c               ecosgp=ecosg1
2418 c               ecosam=0.0D0
2419 c               ecosbm=0.0D0
2420 c               ecosgm=0.0D0
2421 C End diagnostics
2422                 fprimcont=fprimcont/rij
2423 cd              facont_hb(num_conti,i)=1.0D0
2424 C Following line is for diagnostics.
2425 cd              fprimcont=0.0D0
2426                 do k=1,3
2427                   dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
2428                   dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
2429                 enddo
2430                 do k=1,3
2431                   gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
2432                   gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
2433                 enddo
2434                 gggp(1)=gggp(1)+ees0pijp*xj
2435                 gggp(2)=gggp(2)+ees0pijp*yj
2436                 gggp(3)=gggp(3)+ees0pijp*zj
2437                 gggm(1)=gggm(1)+ees0mijp*xj
2438                 gggm(2)=gggm(2)+ees0mijp*yj
2439                 gggm(3)=gggm(3)+ees0mijp*zj
2440 C Derivatives due to the contact function
2441                 gacont_hbr(1,num_conti,i)=fprimcont*xj
2442                 gacont_hbr(2,num_conti,i)=fprimcont*yj
2443                 gacont_hbr(3,num_conti,i)=fprimcont*zj
2444                 do k=1,3
2445                   ghalfp=0.5D0*gggp(k)
2446                   ghalfm=0.5D0*gggm(k)
2447                   gacontp_hb1(k,num_conti,i)=ghalfp
2448      &              +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
2449      &              + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2450                   gacontp_hb2(k,num_conti,i)=ghalfp
2451      &              +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
2452      &              + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2453                   gacontp_hb3(k,num_conti,i)=gggp(k)
2454                   gacontm_hb1(k,num_conti,i)=ghalfm
2455      &              +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
2456      &              + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2457                   gacontm_hb2(k,num_conti,i)=ghalfm
2458      &              +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
2459      &              + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2460                   gacontm_hb3(k,num_conti,i)=gggm(k)
2461                 enddo
2462                 endif
2463 C Diagnostics. Comment out or remove after debugging!
2464 cdiag           do k=1,3
2465 cdiag             gacontp_hb1(k,num_conti,i)=0.0D0
2466 cdiag             gacontp_hb2(k,num_conti,i)=0.0D0
2467 cdiag             gacontp_hb3(k,num_conti,i)=0.0D0
2468 cdiag             gacontm_hb1(k,num_conti,i)=0.0D0
2469 cdiag             gacontm_hb2(k,num_conti,i)=0.0D0
2470 cdiag             gacontm_hb3(k,num_conti,i)=0.0D0
2471 cdiag           enddo
2472               ENDIF ! wcorr
2473               endif  ! num_conti.le.maxconts
2474             endif  ! fcont.gt.0
2475           endif    ! j.gt.i+1
2476  1216     continue
2477         enddo ! j
2478         num_cont_hb(i)=num_conti
2479  1215   continue
2480       enddo   ! i
2481 cd      do i=1,nres
2482 cd        write (iout,'(i3,3f10.5,5x,3f10.5)')
2483 cd     &     i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
2484 cd      enddo
2485 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
2486 ccc      eel_loc=eel_loc+eello_turn3
2487       return
2488       end
2489 C-----------------------------------------------------------------------------
2490       subroutine eturn34(i,j,eello_turn3,eello_turn4)
2491 C Third- and fourth-order contributions from turns
2492       implicit real*8 (a-h,o-z)
2493       include 'DIMENSIONS'
2494       include 'DIMENSIONS.ZSCOPT'
2495       include 'COMMON.IOUNITS'
2496       include 'COMMON.GEO'
2497       include 'COMMON.VAR'
2498       include 'COMMON.LOCAL'
2499       include 'COMMON.CHAIN'
2500       include 'COMMON.DERIV'
2501       include 'COMMON.INTERACT'
2502       include 'COMMON.CONTACTS'
2503       include 'COMMON.TORSION'
2504       include 'COMMON.VECTORS'
2505       include 'COMMON.FFIELD'
2506       dimension ggg(3)
2507       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
2508      &  e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
2509      &  e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
2510       double precision agg(3,4),aggi(3,4),aggi1(3,4),
2511      &    aggj(3,4),aggj1(3,4),a_temp(2,2)
2512       common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
2513       if (j.eq.i+2) then
2514 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2515 C
2516 C               Third-order contributions
2517 C
2518 C                 (i+2)o----(i+3)
2519 C                      | |
2520 C                      | |
2521 C                 (i+1)o----i
2522 C
2523 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2524 cd        call checkint_turn3(i,a_temp,eello_turn3_num)
2525         call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
2526         call transpose2(auxmat(1,1),auxmat1(1,1))
2527         call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2528         eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
2529 cd        write (2,*) 'i,',i,' j',j,'eello_turn3',
2530 cd     &    0.5d0*(pizda(1,1)+pizda(2,2)),
2531 cd     &    ' eello_turn3_num',4*eello_turn3_num
2532         if (calc_grad) then
2533 C Derivatives in gamma(i)
2534         call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
2535         call transpose2(auxmat2(1,1),pizda(1,1))
2536         call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2537         gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
2538 C Derivatives in gamma(i+1)
2539         call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
2540         call transpose2(auxmat2(1,1),pizda(1,1))
2541         call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2542         gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
2543      &    +0.5d0*(pizda(1,1)+pizda(2,2))
2544 C Cartesian derivatives
2545         do l=1,3
2546           a_temp(1,1)=aggi(l,1)
2547           a_temp(1,2)=aggi(l,2)
2548           a_temp(2,1)=aggi(l,3)
2549           a_temp(2,2)=aggi(l,4)
2550           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2551           gcorr3_turn(l,i)=gcorr3_turn(l,i)
2552      &      +0.5d0*(pizda(1,1)+pizda(2,2))
2553           a_temp(1,1)=aggi1(l,1)
2554           a_temp(1,2)=aggi1(l,2)
2555           a_temp(2,1)=aggi1(l,3)
2556           a_temp(2,2)=aggi1(l,4)
2557           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2558           gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
2559      &      +0.5d0*(pizda(1,1)+pizda(2,2))
2560           a_temp(1,1)=aggj(l,1)
2561           a_temp(1,2)=aggj(l,2)
2562           a_temp(2,1)=aggj(l,3)
2563           a_temp(2,2)=aggj(l,4)
2564           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2565           gcorr3_turn(l,j)=gcorr3_turn(l,j)
2566      &      +0.5d0*(pizda(1,1)+pizda(2,2))
2567           a_temp(1,1)=aggj1(l,1)
2568           a_temp(1,2)=aggj1(l,2)
2569           a_temp(2,1)=aggj1(l,3)
2570           a_temp(2,2)=aggj1(l,4)
2571           call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2572           gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
2573      &      +0.5d0*(pizda(1,1)+pizda(2,2))
2574         enddo
2575         endif
2576       else if (j.eq.i+3) then
2577 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2578 C
2579 C               Fourth-order contributions
2580 C
2581 C                 (i+3)o----(i+4)
2582 C                     /  |
2583 C               (i+2)o   |
2584 C                     \  |
2585 C                 (i+1)o----i
2586 C
2587 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2588 cd        call checkint_turn4(i,a_temp,eello_turn4_num)
2589         iti1=itortyp(itype(i+1))
2590         iti2=itortyp(itype(i+2))
2591         iti3=itortyp(itype(i+3))
2592         call transpose2(EUg(1,1,i+1),e1t(1,1))
2593         call transpose2(Eug(1,1,i+2),e2t(1,1))
2594         call transpose2(Eug(1,1,i+3),e3t(1,1))
2595         call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2596         call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2597         s1=scalar2(b1(1,iti2),auxvec(1))
2598         call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2599         call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2600         s2=scalar2(b1(1,iti1),auxvec(1))
2601         call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2602         call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2603         s3=0.5d0*(pizda(1,1)+pizda(2,2))
2604         eello_turn4=eello_turn4-(s1+s2+s3)
2605 cd        write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
2606 cd     &    ' eello_turn4_num',8*eello_turn4_num
2607 C Derivatives in gamma(i)
2608         if (calc_grad) then
2609         call transpose2(EUgder(1,1,i+1),e1tder(1,1))
2610         call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
2611         call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
2612         s1=scalar2(b1(1,iti2),auxvec(1))
2613         call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
2614         s3=0.5d0*(pizda(1,1)+pizda(2,2))
2615         gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
2616 C Derivatives in gamma(i+1)
2617         call transpose2(EUgder(1,1,i+2),e2tder(1,1))
2618         call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
2619         s2=scalar2(b1(1,iti1),auxvec(1))
2620         call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
2621         call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2622         s3=0.5d0*(pizda(1,1)+pizda(2,2))
2623         gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
2624 C Derivatives in gamma(i+2)
2625         call transpose2(EUgder(1,1,i+3),e3tder(1,1))
2626         call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
2627         s1=scalar2(b1(1,iti2),auxvec(1))
2628         call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
2629         call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
2630         s2=scalar2(b1(1,iti1),auxvec(1))
2631         call matmat2(auxmat(1,1),e2t(1,1),auxmat(1,1))
2632         call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2633         s3=0.5d0*(pizda(1,1)+pizda(2,2))
2634         gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
2635 C Cartesian derivatives
2636 C Derivatives of this turn contributions in DC(i+2)
2637         if (j.lt.nres-1) then
2638           do l=1,3
2639             a_temp(1,1)=agg(l,1)
2640             a_temp(1,2)=agg(l,2)
2641             a_temp(2,1)=agg(l,3)
2642             a_temp(2,2)=agg(l,4)
2643             call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2644             call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2645             s1=scalar2(b1(1,iti2),auxvec(1))
2646             call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2647             call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2648             s2=scalar2(b1(1,iti1),auxvec(1))
2649             call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2650             call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2651             s3=0.5d0*(pizda(1,1)+pizda(2,2))
2652             ggg(l)=-(s1+s2+s3)
2653             gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
2654           enddo
2655         endif
2656 C Remaining derivatives of this turn contribution
2657         do l=1,3
2658           a_temp(1,1)=aggi(l,1)
2659           a_temp(1,2)=aggi(l,2)
2660           a_temp(2,1)=aggi(l,3)
2661           a_temp(2,2)=aggi(l,4)
2662           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2663           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2664           s1=scalar2(b1(1,iti2),auxvec(1))
2665           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2666           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2667           s2=scalar2(b1(1,iti1),auxvec(1))
2668           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2669           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2670           s3=0.5d0*(pizda(1,1)+pizda(2,2))
2671           gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
2672           a_temp(1,1)=aggi1(l,1)
2673           a_temp(1,2)=aggi1(l,2)
2674           a_temp(2,1)=aggi1(l,3)
2675           a_temp(2,2)=aggi1(l,4)
2676           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2677           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2678           s1=scalar2(b1(1,iti2),auxvec(1))
2679           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2680           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2681           s2=scalar2(b1(1,iti1),auxvec(1))
2682           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2683           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2684           s3=0.5d0*(pizda(1,1)+pizda(2,2))
2685           gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
2686           a_temp(1,1)=aggj(l,1)
2687           a_temp(1,2)=aggj(l,2)
2688           a_temp(2,1)=aggj(l,3)
2689           a_temp(2,2)=aggj(l,4)
2690           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2691           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2692           s1=scalar2(b1(1,iti2),auxvec(1))
2693           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2694           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2695           s2=scalar2(b1(1,iti1),auxvec(1))
2696           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2697           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2698           s3=0.5d0*(pizda(1,1)+pizda(2,2))
2699           gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
2700           a_temp(1,1)=aggj1(l,1)
2701           a_temp(1,2)=aggj1(l,2)
2702           a_temp(2,1)=aggj1(l,3)
2703           a_temp(2,2)=aggj1(l,4)
2704           call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2705           call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2706           s1=scalar2(b1(1,iti2),auxvec(1))
2707           call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2708           call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2709           s2=scalar2(b1(1,iti1),auxvec(1))
2710           call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2711           call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2712           s3=0.5d0*(pizda(1,1)+pizda(2,2))
2713           gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
2714         enddo
2715         endif
2716       endif
2717       return
2718       end
2719 C-----------------------------------------------------------------------------
2720       subroutine vecpr(u,v,w)
2721       implicit real*8(a-h,o-z)
2722       dimension u(3),v(3),w(3)
2723       w(1)=u(2)*v(3)-u(3)*v(2)
2724       w(2)=-u(1)*v(3)+u(3)*v(1)
2725       w(3)=u(1)*v(2)-u(2)*v(1)
2726       return
2727       end
2728 C-----------------------------------------------------------------------------
2729       subroutine unormderiv(u,ugrad,unorm,ungrad)
2730 C This subroutine computes the derivatives of a normalized vector u, given
2731 C the derivatives computed without normalization conditions, ugrad. Returns
2732 C ungrad.
2733       implicit none
2734       double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
2735       double precision vec(3)
2736       double precision scalar
2737       integer i,j
2738 c      write (2,*) 'ugrad',ugrad
2739 c      write (2,*) 'u',u
2740       do i=1,3
2741         vec(i)=scalar(ugrad(1,i),u(1))
2742       enddo
2743 c      write (2,*) 'vec',vec
2744       do i=1,3
2745         do j=1,3
2746           ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
2747         enddo
2748       enddo
2749 c      write (2,*) 'ungrad',ungrad
2750       return
2751       end
2752 C-----------------------------------------------------------------------------
2753       subroutine escp(evdw2,evdw2_14)
2754 C
2755 C This subroutine calculates the excluded-volume interaction energy between
2756 C peptide-group centers and side chains and its gradient in virtual-bond and
2757 C side-chain vectors.
2758 C
2759       implicit real*8 (a-h,o-z)
2760       include 'DIMENSIONS'
2761       include 'DIMENSIONS.ZSCOPT'
2762       include 'COMMON.GEO'
2763       include 'COMMON.VAR'
2764       include 'COMMON.LOCAL'
2765       include 'COMMON.CHAIN'
2766       include 'COMMON.DERIV'
2767       include 'COMMON.INTERACT'
2768       include 'COMMON.FFIELD'
2769       include 'COMMON.IOUNITS'
2770       dimension ggg(3)
2771       evdw2=0.0D0
2772       evdw2_14=0.0d0
2773 cd    print '(a)','Enter ESCP'
2774 c      write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
2775 c     &  ' scal14',scal14
2776       do i=iatscp_s,iatscp_e
2777         iteli=itel(i)
2778 c        write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
2779 c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
2780         if (iteli.eq.0) goto 1225
2781         xi=0.5D0*(c(1,i)+c(1,i+1))
2782         yi=0.5D0*(c(2,i)+c(2,i+1))
2783         zi=0.5D0*(c(3,i)+c(3,i+1))
2784
2785         do iint=1,nscp_gr(i)
2786
2787         do j=iscpstart(i,iint),iscpend(i,iint)
2788           itypj=itype(j)
2789 C Uncomment following three lines for SC-p interactions
2790 c         xj=c(1,nres+j)-xi
2791 c         yj=c(2,nres+j)-yi
2792 c         zj=c(3,nres+j)-zi
2793 C Uncomment following three lines for Ca-p interactions
2794           xj=c(1,j)-xi
2795           yj=c(2,j)-yi
2796           zj=c(3,j)-zi
2797           rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
2798           fac=rrij**expon2
2799           e1=fac*fac*aad(itypj,iteli)
2800           e2=fac*bad(itypj,iteli)
2801           if (iabs(j-i) .le. 2) then
2802             e1=scal14*e1
2803             e2=scal14*e2
2804             evdw2_14=evdw2_14+e1+e2
2805           endif
2806           evdwij=e1+e2
2807 c          write (iout,*) i,j,evdwij
2808           evdw2=evdw2+evdwij
2809           if (calc_grad) then
2810 C
2811 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
2812 C
2813           fac=-(evdwij+e1)*rrij
2814           ggg(1)=xj*fac
2815           ggg(2)=yj*fac
2816           ggg(3)=zj*fac
2817           if (j.lt.i) then
2818 cd          write (iout,*) 'j<i'
2819 C Uncomment following three lines for SC-p interactions
2820 c           do k=1,3
2821 c             gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
2822 c           enddo
2823           else
2824 cd          write (iout,*) 'j>i'
2825             do k=1,3
2826               ggg(k)=-ggg(k)
2827 C Uncomment following line for SC-p interactions
2828 c             gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
2829             enddo
2830           endif
2831           do k=1,3
2832             gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
2833           enddo
2834           kstart=min0(i+1,j)
2835           kend=max0(i-1,j-1)
2836 cd        write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
2837 cd        write (iout,*) ggg(1),ggg(2),ggg(3)
2838           do k=kstart,kend
2839             do l=1,3
2840               gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
2841             enddo
2842           enddo
2843           endif
2844         enddo
2845         enddo ! iint
2846  1225   continue
2847       enddo ! i
2848       do i=1,nct
2849         do j=1,3
2850           gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
2851           gradx_scp(j,i)=expon*gradx_scp(j,i)
2852         enddo
2853       enddo
2854 C******************************************************************************
2855 C
2856 C                              N O T E !!!
2857 C
2858 C To save time the factor EXPON has been extracted from ALL components
2859 C of GVDWC and GRADX. Remember to multiply them by this factor before further
2860 C use!
2861 C
2862 C******************************************************************************
2863       return
2864       end
2865 C--------------------------------------------------------------------------
2866       subroutine edis(ehpb)
2867 C
2868 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
2869 C
2870       implicit real*8 (a-h,o-z)
2871       include 'DIMENSIONS'
2872       include 'COMMON.SBRIDGE'
2873       include 'COMMON.CHAIN'
2874       include 'COMMON.DERIV'
2875       include 'COMMON.VAR'
2876       include 'COMMON.INTERACT'
2877       include 'COMMON.IOUNITS'
2878       dimension ggg(3)
2879       ehpb=0.0D0
2880 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
2881 cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
2882       if (link_end.eq.0) return
2883       do i=link_start,link_end
2884 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
2885 C CA-CA distance used in regularization of structure.
2886         ii=ihpb(i)
2887         jj=jhpb(i)
2888 C iii and jjj point to the residues for which the distance is assigned.
2889         if (ii.gt.nres) then
2890           iii=ii-nres
2891           jjj=jj-nres
2892         else
2893           iii=ii
2894           jjj=jj
2895         endif
2896 c        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
2897 c     &    dhpb(i),dhpb1(i),forcon(i)
2898 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
2899 C    distance and angle dependent SS bond potential.
2900         if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
2901           call ssbond_ene(iii,jjj,eij)
2902           ehpb=ehpb+2*eij
2903 cd          write (iout,*) "eij",eij
2904         else if (ii.gt.nres .and. jj.gt.nres) then
2905 c Restraints from contact prediction
2906           dd=dist(ii,jj)
2907           if (dhpb1(i).gt.0.0d0) then
2908             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
2909             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
2910 c            write (iout,*) "beta nmr",
2911 c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
2912           else
2913             dd=dist(ii,jj)
2914             rdis=dd-dhpb(i)
2915 C Get the force constant corresponding to this distance.
2916             waga=forcon(i)
2917 C Calculate the contribution to energy.
2918             ehpb=ehpb+waga*rdis*rdis
2919 c            write (iout,*) "beta reg",dd,waga*rdis*rdis
2920 C
2921 C Evaluate gradient.
2922 C
2923             fac=waga*rdis/dd
2924           endif
2925           do j=1,3
2926             ggg(j)=fac*(c(j,jj)-c(j,ii))
2927           enddo
2928           do j=1,3
2929             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
2930             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
2931           enddo
2932           do k=1,3
2933             ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
2934             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
2935           enddo
2936         else
2937 C Calculate the distance between the two points and its difference from the
2938 C target distance.
2939           dd=dist(ii,jj)
2940           if (dhpb1(i).gt.0.0d0) then
2941             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
2942             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
2943 c            write (iout,*) "alph nmr",
2944 c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
2945           else
2946             rdis=dd-dhpb(i)
2947 C Get the force constant corresponding to this distance.
2948             waga=forcon(i)
2949 C Calculate the contribution to energy.
2950             ehpb=ehpb+waga*rdis*rdis
2951 c            write (iout,*) "alpha reg",dd,waga*rdis*rdis
2952 C
2953 C Evaluate gradient.
2954 C
2955             fac=waga*rdis/dd
2956           endif
2957 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
2958 cd   &   ' waga=',waga,' fac=',fac
2959             do j=1,3
2960               ggg(j)=fac*(c(j,jj)-c(j,ii))
2961             enddo
2962 cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
2963 C If this is a SC-SC distance, we need to calculate the contributions to the
2964 C Cartesian gradient in the SC vectors (ghpbx).
2965           if (iii.lt.ii) then
2966           do j=1,3
2967             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
2968             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
2969           enddo
2970           endif
2971           do k=1,3
2972             ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
2973             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
2974           enddo
2975         endif
2976       enddo
2977       ehpb=0.5D0*ehpb
2978       return
2979       end
2980 C--------------------------------------------------------------------------
2981       subroutine ssbond_ene(i,j,eij)
2982 C
2983 C Calculate the distance and angle dependent SS-bond potential energy
2984 C using a free-energy function derived based on RHF/6-31G** ab initio
2985 C calculations of diethyl disulfide.
2986 C
2987 C A. Liwo and U. Kozlowska, 11/24/03
2988 C
2989       implicit real*8 (a-h,o-z)
2990       include 'DIMENSIONS'
2991       include 'DIMENSIONS.ZSCOPT'
2992       include 'COMMON.SBRIDGE'
2993       include 'COMMON.CHAIN'
2994       include 'COMMON.DERIV'
2995       include 'COMMON.LOCAL'
2996       include 'COMMON.INTERACT'
2997       include 'COMMON.VAR'
2998       include 'COMMON.IOUNITS'
2999       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
3000       itypi=itype(i)
3001       xi=c(1,nres+i)
3002       yi=c(2,nres+i)
3003       zi=c(3,nres+i)
3004       dxi=dc_norm(1,nres+i)
3005       dyi=dc_norm(2,nres+i)
3006       dzi=dc_norm(3,nres+i)
3007       dsci_inv=dsc_inv(itypi)
3008       itypj=itype(j)
3009       dscj_inv=dsc_inv(itypj)
3010       xj=c(1,nres+j)-xi
3011       yj=c(2,nres+j)-yi
3012       zj=c(3,nres+j)-zi
3013       dxj=dc_norm(1,nres+j)
3014       dyj=dc_norm(2,nres+j)
3015       dzj=dc_norm(3,nres+j)
3016       rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
3017       rij=dsqrt(rrij)
3018       erij(1)=xj*rij
3019       erij(2)=yj*rij
3020       erij(3)=zj*rij
3021       om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
3022       om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
3023       om12=dxi*dxj+dyi*dyj+dzi*dzj
3024       do k=1,3
3025         dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
3026         dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
3027       enddo
3028       rij=1.0d0/rij
3029       deltad=rij-d0cm
3030       deltat1=1.0d0-om1
3031       deltat2=1.0d0+om2
3032       deltat12=om2-om1+2.0d0
3033       cosphi=om12-om1*om2
3034       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
3035      &  +akct*deltad*deltat12
3036      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
3037 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
3038 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
3039 c     &  " deltat12",deltat12," eij",eij
3040       ed=2*akcm*deltad+akct*deltat12
3041       pom1=akct*deltad
3042       pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
3043       eom1=-2*akth*deltat1-pom1-om2*pom2
3044       eom2= 2*akth*deltat2+pom1-om1*pom2
3045       eom12=pom2
3046       do k=1,3
3047         gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
3048       enddo
3049       do k=1,3
3050         ghpbx(k,i)=ghpbx(k,i)-gg(k)
3051      &            +(eom12*dc_norm(k,nres+j)+eom1*erij(k))*dsci_inv
3052         ghpbx(k,j)=ghpbx(k,j)+gg(k)
3053      &            +(eom12*dc_norm(k,nres+i)+eom2*erij(k))*dscj_inv
3054       enddo
3055 C
3056 C Calculate the components of the gradient in DC and X
3057 C
3058       do k=i,j-1
3059         do l=1,3
3060           ghpbc(l,k)=ghpbc(l,k)+gg(l)
3061         enddo
3062       enddo
3063       return
3064       end
3065 C--------------------------------------------------------------------------
3066       subroutine ebond(estr)
3067 c
3068 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
3069 c
3070       implicit real*8 (a-h,o-z)
3071       include 'DIMENSIONS'
3072       include 'DIMENSIONS.ZSCOPT'
3073       include 'COMMON.LOCAL'
3074       include 'COMMON.GEO'
3075       include 'COMMON.INTERACT'
3076       include 'COMMON.DERIV'
3077       include 'COMMON.VAR'
3078       include 'COMMON.CHAIN'
3079       include 'COMMON.IOUNITS'
3080       include 'COMMON.NAMES'
3081       include 'COMMON.FFIELD'
3082       include 'COMMON.CONTROL'
3083       double precision u(3),ud(3)
3084       estr=0.0d0
3085       do i=nnt+1,nct
3086         diff = vbld(i)-vbldp0
3087 c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
3088         estr=estr+diff*diff
3089         do j=1,3
3090           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
3091         enddo
3092       enddo
3093       estr=0.5d0*AKP*estr
3094 c
3095 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
3096 c
3097       do i=nnt,nct
3098         iti=itype(i)
3099         if (iti.ne.10) then
3100           nbi=nbondterm(iti)
3101           if (nbi.eq.1) then
3102             diff=vbld(i+nres)-vbldsc0(1,iti)
3103 c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
3104 c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
3105             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
3106             do j=1,3
3107               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
3108             enddo
3109           else
3110             do j=1,nbi
3111               diff=vbld(i+nres)-vbldsc0(j,iti)
3112               ud(j)=aksc(j,iti)*diff
3113               u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
3114             enddo
3115             uprod=u(1)
3116             do j=2,nbi
3117               uprod=uprod*u(j)
3118             enddo
3119             usum=0.0d0
3120             usumsqder=0.0d0
3121             do j=1,nbi
3122               uprod1=1.0d0
3123               uprod2=1.0d0
3124               do k=1,nbi
3125                 if (k.ne.j) then
3126                   uprod1=uprod1*u(k)
3127                   uprod2=uprod2*u(k)*u(k)
3128                 endif
3129               enddo
3130               usum=usum+uprod1
3131               usumsqder=usumsqder+ud(j)*uprod2
3132             enddo
3133 c            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
3134 c     &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
3135             estr=estr+uprod/usum
3136             do j=1,3
3137              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
3138             enddo
3139           endif
3140         endif
3141       enddo
3142       return
3143       end
3144 #ifdef CRYST_THETA
3145 C--------------------------------------------------------------------------
3146       subroutine ebend(etheta)
3147 C
3148 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3149 C angles gamma and its derivatives in consecutive thetas and gammas.
3150 C
3151       implicit real*8 (a-h,o-z)
3152       include 'DIMENSIONS'
3153       include 'DIMENSIONS.ZSCOPT'
3154       include 'COMMON.LOCAL'
3155       include 'COMMON.GEO'
3156       include 'COMMON.INTERACT'
3157       include 'COMMON.DERIV'
3158       include 'COMMON.VAR'
3159       include 'COMMON.CHAIN'
3160       include 'COMMON.IOUNITS'
3161       include 'COMMON.NAMES'
3162       include 'COMMON.FFIELD'
3163       common /calcthet/ term1,term2,termm,diffak,ratak,
3164      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3165      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3166       double precision y(2),z(2)
3167       delta=0.02d0*pi
3168       time11=dexp(-2*time)
3169       time12=1.0d0
3170       etheta=0.0D0
3171 c      write (iout,*) "nres",nres
3172 c     write (*,'(a,i2)') 'EBEND ICG=',icg
3173 c      write (iout,*) ithet_start,ithet_end
3174       do i=ithet_start,ithet_end
3175 C Zero the energy function and its derivative at 0 or pi.
3176         call splinthet(theta(i),0.5d0*delta,ss,ssd)
3177         it=itype(i-1)
3178 c        if (i.gt.ithet_start .and.
3179 c     &     (itel(i-1).eq.0 .or. itel(i-2).eq.0)) goto 1215
3180 c        if (i.gt.3 .and. (i.le.4 .or. itel(i-3).ne.0)) then
3181 c          phii=phi(i)
3182 c          y(1)=dcos(phii)
3183 c          y(2)=dsin(phii)
3184 c        else
3185 c          y(1)=0.0D0
3186 c          y(2)=0.0D0
3187 c        endif
3188 c        if (i.lt.nres .and. itel(i).ne.0) then
3189 c          phii1=phi(i+1)
3190 c          z(1)=dcos(phii1)
3191 c          z(2)=dsin(phii1)
3192 c        else
3193 c          z(1)=0.0D0
3194 c          z(2)=0.0D0
3195 c        endif
3196         if (i.gt.3) then
3197 #ifdef OSF
3198           phii=phi(i)
3199           icrc=0
3200           call proc_proc(phii,icrc)
3201           if (icrc.eq.1) phii=150.0
3202 #else
3203           phii=phi(i)
3204 #endif
3205           y(1)=dcos(phii)
3206           y(2)=dsin(phii)
3207         else
3208           y(1)=0.0D0
3209           y(2)=0.0D0
3210         endif
3211         if (i.lt.nres) then
3212 #ifdef OSF
3213           phii1=phi(i+1)
3214           icrc=0
3215           call proc_proc(phii1,icrc)
3216           if (icrc.eq.1) phii1=150.0
3217           phii1=pinorm(phii1)
3218           z(1)=cos(phii1)
3219 #else
3220           phii1=phi(i+1)
3221           z(1)=dcos(phii1)
3222 #endif
3223           z(2)=dsin(phii1)
3224         else
3225           z(1)=0.0D0
3226           z(2)=0.0D0
3227         endif
3228 C Calculate the "mean" value of theta from the part of the distribution
3229 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
3230 C In following comments this theta will be referred to as t_c.
3231         thet_pred_mean=0.0d0
3232         do k=1,2
3233           athetk=athet(k,it)
3234           bthetk=bthet(k,it)
3235           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
3236         enddo
3237 c        write (iout,*) "thet_pred_mean",thet_pred_mean
3238         dthett=thet_pred_mean*ssd
3239         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
3240 c        write (iout,*) "thet_pred_mean",thet_pred_mean
3241 C Derivatives of the "mean" values in gamma1 and gamma2.
3242         dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
3243         dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
3244         if (theta(i).gt.pi-delta) then
3245           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
3246      &         E_tc0)
3247           call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
3248           call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3249           call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
3250      &        E_theta)
3251           call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
3252      &        E_tc)
3253         else if (theta(i).lt.delta) then
3254           call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
3255           call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3256           call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
3257      &        E_theta)
3258           call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
3259           call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
3260      &        E_tc)
3261         else
3262           call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
3263      &        E_theta,E_tc)
3264         endif
3265         etheta=etheta+ethetai
3266 c        write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
3267 c     &    rad2deg*phii,rad2deg*phii1,ethetai
3268         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
3269         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
3270         gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
3271  1215   continue
3272       enddo
3273 C Ufff.... We've done all this!!!
3274       return
3275       end
3276 C---------------------------------------------------------------------------
3277       subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
3278      &     E_tc)
3279       implicit real*8 (a-h,o-z)
3280       include 'DIMENSIONS'
3281       include 'COMMON.LOCAL'
3282       include 'COMMON.IOUNITS'
3283       common /calcthet/ term1,term2,termm,diffak,ratak,
3284      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3285      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3286 C Calculate the contributions to both Gaussian lobes.
3287 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
3288 C The "polynomial part" of the "standard deviation" of this part of
3289 C the distribution.
3290         sig=polthet(3,it)
3291         do j=2,0,-1
3292           sig=sig*thet_pred_mean+polthet(j,it)
3293         enddo
3294 C Derivative of the "interior part" of the "standard deviation of the"
3295 C gamma-dependent Gaussian lobe in t_c.
3296         sigtc=3*polthet(3,it)
3297         do j=2,1,-1
3298           sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
3299         enddo
3300         sigtc=sig*sigtc
3301 C Set the parameters of both Gaussian lobes of the distribution.
3302 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
3303         fac=sig*sig+sigc0(it)
3304         sigcsq=fac+fac
3305         sigc=1.0D0/sigcsq
3306 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
3307         sigsqtc=-4.0D0*sigcsq*sigtc
3308 c       print *,i,sig,sigtc,sigsqtc
3309 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
3310         sigtc=-sigtc/(fac*fac)
3311 C Following variable is sigma(t_c)**(-2)
3312         sigcsq=sigcsq*sigcsq
3313         sig0i=sig0(it)
3314         sig0inv=1.0D0/sig0i**2
3315         delthec=thetai-thet_pred_mean
3316         delthe0=thetai-theta0i
3317         term1=-0.5D0*sigcsq*delthec*delthec
3318         term2=-0.5D0*sig0inv*delthe0*delthe0
3319 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
3320 C NaNs in taking the logarithm. We extract the largest exponent which is added
3321 C to the energy (this being the log of the distribution) at the end of energy
3322 C term evaluation for this virtual-bond angle.
3323         if (term1.gt.term2) then
3324           termm=term1
3325           term2=dexp(term2-termm)
3326           term1=1.0d0
3327         else
3328           termm=term2
3329           term1=dexp(term1-termm)
3330           term2=1.0d0
3331         endif
3332 C The ratio between the gamma-independent and gamma-dependent lobes of
3333 C the distribution is a Gaussian function of thet_pred_mean too.
3334         diffak=gthet(2,it)-thet_pred_mean
3335         ratak=diffak/gthet(3,it)**2
3336         ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
3337 C Let's differentiate it in thet_pred_mean NOW.
3338         aktc=ak*ratak
3339 C Now put together the distribution terms to make complete distribution.
3340         termexp=term1+ak*term2
3341         termpre=sigc+ak*sig0i
3342 C Contribution of the bending energy from this theta is just the -log of
3343 C the sum of the contributions from the two lobes and the pre-exponential
3344 C factor. Simple enough, isn't it?
3345         ethetai=(-dlog(termexp)-termm+dlog(termpre))
3346 C NOW the derivatives!!!
3347 C 6/6/97 Take into account the deformation.
3348         E_theta=(delthec*sigcsq*term1
3349      &       +ak*delthe0*sig0inv*term2)/termexp
3350         E_tc=((sigtc+aktc*sig0i)/termpre
3351      &      -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
3352      &       aktc*term2)/termexp)
3353       return
3354       end
3355 c-----------------------------------------------------------------------------
3356       subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
3357       implicit real*8 (a-h,o-z)
3358       include 'DIMENSIONS'
3359       include 'COMMON.LOCAL'
3360       include 'COMMON.IOUNITS'
3361       common /calcthet/ term1,term2,termm,diffak,ratak,
3362      & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3363      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3364       delthec=thetai-thet_pred_mean
3365       delthe0=thetai-theta0i
3366 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
3367       t3 = thetai-thet_pred_mean
3368       t6 = t3**2
3369       t9 = term1
3370       t12 = t3*sigcsq
3371       t14 = t12+t6*sigsqtc
3372       t16 = 1.0d0
3373       t21 = thetai-theta0i
3374       t23 = t21**2
3375       t26 = term2
3376       t27 = t21*t26
3377       t32 = termexp
3378       t40 = t32**2
3379       E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
3380      & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
3381      & *(-t12*t9-ak*sig0inv*t27)
3382       return
3383       end
3384 #else
3385 C--------------------------------------------------------------------------
3386       subroutine ebend(etheta)
3387 C
3388 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3389 C angles gamma and its derivatives in consecutive thetas and gammas.
3390 C ab initio-derived potentials from
3391 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
3392 C
3393       implicit real*8 (a-h,o-z)
3394       include 'DIMENSIONS'
3395       include 'DIMENSIONS.ZSCOPT'
3396       include 'COMMON.LOCAL'
3397       include 'COMMON.GEO'
3398       include 'COMMON.INTERACT'
3399       include 'COMMON.DERIV'
3400       include 'COMMON.VAR'
3401       include 'COMMON.CHAIN'
3402       include 'COMMON.IOUNITS'
3403       include 'COMMON.NAMES'
3404       include 'COMMON.FFIELD'
3405       include 'COMMON.CONTROL'
3406       double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
3407      & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
3408      & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
3409      & sinph1ph2(maxdouble,maxdouble)
3410       logical lprn /.false./, lprn1 /.false./
3411       etheta=0.0D0
3412 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
3413       do i=ithet_start,ithet_end
3414         dethetai=0.0d0
3415         dephii=0.0d0
3416         dephii1=0.0d0
3417         theti2=0.5d0*theta(i)
3418         ityp2=ithetyp(itype(i-1))
3419         do k=1,nntheterm
3420           coskt(k)=dcos(k*theti2)
3421           sinkt(k)=dsin(k*theti2)
3422         enddo
3423         if (i.gt.3) then
3424 #ifdef OSF
3425           phii=phi(i)
3426           if (phii.ne.phii) phii=150.0
3427 #else
3428           phii=phi(i)
3429 #endif
3430           ityp1=ithetyp(itype(i-2))
3431           do k=1,nsingle
3432             cosph1(k)=dcos(k*phii)
3433             sinph1(k)=dsin(k*phii)
3434           enddo
3435         else
3436           phii=0.0d0
3437           ityp1=nthetyp+1
3438           do k=1,nsingle
3439             cosph1(k)=0.0d0
3440             sinph1(k)=0.0d0
3441           enddo
3442         endif
3443         if (i.lt.nres) then
3444 #ifdef OSF
3445           phii1=phi(i+1)
3446           if (phii1.ne.phii1) phii1=150.0
3447           phii1=pinorm(phii1)
3448 #else
3449           phii1=phi(i+1)
3450 #endif
3451           ityp3=ithetyp(itype(i))
3452           do k=1,nsingle
3453             cosph2(k)=dcos(k*phii1)
3454             sinph2(k)=dsin(k*phii1)
3455           enddo
3456         else
3457           phii1=0.0d0
3458           ityp3=nthetyp+1
3459           do k=1,nsingle
3460             cosph2(k)=0.0d0
3461             sinph2(k)=0.0d0
3462           enddo
3463         endif
3464 c        write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
3465 c     &   " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
3466 c        call flush(iout)
3467         ethetai=aa0thet(ityp1,ityp2,ityp3)
3468         do k=1,ndouble
3469           do l=1,k-1
3470             ccl=cosph1(l)*cosph2(k-l)
3471             ssl=sinph1(l)*sinph2(k-l)
3472             scl=sinph1(l)*cosph2(k-l)
3473             csl=cosph1(l)*sinph2(k-l)
3474             cosph1ph2(l,k)=ccl-ssl
3475             cosph1ph2(k,l)=ccl+ssl
3476             sinph1ph2(l,k)=scl+csl
3477             sinph1ph2(k,l)=scl-csl
3478           enddo
3479         enddo
3480         if (lprn) then
3481         write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
3482      &    " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
3483         write (iout,*) "coskt and sinkt"
3484         do k=1,nntheterm
3485           write (iout,*) k,coskt(k),sinkt(k)
3486         enddo
3487         endif
3488         do k=1,ntheterm
3489           ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
3490           dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
3491      &      *coskt(k)
3492           if (lprn)
3493      &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
3494      &     " ethetai",ethetai
3495         enddo
3496         if (lprn) then
3497         write (iout,*) "cosph and sinph"
3498         do k=1,nsingle
3499           write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
3500         enddo
3501         write (iout,*) "cosph1ph2 and sinph2ph2"
3502         do k=2,ndouble
3503           do l=1,k-1
3504             write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
3505      &         sinph1ph2(l,k),sinph1ph2(k,l)
3506           enddo
3507         enddo
3508         write(iout,*) "ethetai",ethetai
3509         endif
3510         do m=1,ntheterm2
3511           do k=1,nsingle
3512             aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
3513      &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
3514      &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
3515      &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
3516             ethetai=ethetai+sinkt(m)*aux
3517             dethetai=dethetai+0.5d0*m*aux*coskt(m)
3518             dephii=dephii+k*sinkt(m)*(
3519      &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
3520      &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
3521             dephii1=dephii1+k*sinkt(m)*(
3522      &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
3523      &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
3524             if (lprn)
3525      &      write (iout,*) "m",m," k",k," bbthet",
3526      &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
3527      &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
3528      &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
3529      &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3530           enddo
3531         enddo
3532         if (lprn)
3533      &  write(iout,*) "ethetai",ethetai
3534         do m=1,ntheterm3
3535           do k=2,ndouble
3536             do l=1,k-1
3537               aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3538      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
3539      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3540      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
3541               ethetai=ethetai+sinkt(m)*aux
3542               dethetai=dethetai+0.5d0*m*coskt(m)*aux
3543               dephii=dephii+l*sinkt(m)*(
3544      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
3545      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3546      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3547      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3548               dephii1=dephii1+(k-l)*sinkt(m)*(
3549      &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3550      &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3551      &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
3552      &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3553               if (lprn) then
3554               write (iout,*) "m",m," k",k," l",l," ffthet",
3555      &            ffthet(l,k,m,ityp1,ityp2,ityp3),
3556      &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
3557      &            ggthet(l,k,m,ityp1,ityp2,ityp3),
3558      &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3559               write (iout,*) cosph1ph2(l,k)*sinkt(m),
3560      &            cosph1ph2(k,l)*sinkt(m),
3561      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
3562               endif
3563             enddo
3564           enddo
3565         enddo
3566 10      continue
3567         if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
3568      &   i,theta(i)*rad2deg,phii*rad2deg,
3569      &   phii1*rad2deg,ethetai
3570         etheta=etheta+ethetai
3571         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
3572         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
3573         gloc(nphi+i-2,icg)=wang*dethetai
3574       enddo
3575       return
3576       end
3577 #endif
3578 #ifdef CRYST_SC
3579 c-----------------------------------------------------------------------------
3580       subroutine esc(escloc)
3581 C Calculate the local energy of a side chain and its derivatives in the
3582 C corresponding virtual-bond valence angles THETA and the spherical angles
3583 C ALPHA and OMEGA.
3584       implicit real*8 (a-h,o-z)
3585       include 'DIMENSIONS'
3586       include 'DIMENSIONS.ZSCOPT'
3587       include 'COMMON.GEO'
3588       include 'COMMON.LOCAL'
3589       include 'COMMON.VAR'
3590       include 'COMMON.INTERACT'
3591       include 'COMMON.DERIV'
3592       include 'COMMON.CHAIN'
3593       include 'COMMON.IOUNITS'
3594       include 'COMMON.NAMES'
3595       include 'COMMON.FFIELD'
3596       double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
3597      &     ddersc0(3),ddummy(3),xtemp(3),temp(3)
3598       common /sccalc/ time11,time12,time112,theti,it,nlobit
3599       delta=0.02d0*pi
3600       escloc=0.0D0
3601 c     write (iout,'(a)') 'ESC'
3602       do i=loc_start,loc_end
3603         it=itype(i)
3604         if (it.eq.10) goto 1
3605         nlobit=nlob(it)
3606 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
3607 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
3608         theti=theta(i+1)-pipol
3609         x(1)=dtan(theti)
3610         x(2)=alph(i)
3611         x(3)=omeg(i)
3612 c        write (iout,*) "i",i," x",x(1),x(2),x(3)
3613
3614         if (x(2).gt.pi-delta) then
3615           xtemp(1)=x(1)
3616           xtemp(2)=pi-delta
3617           xtemp(3)=x(3)
3618           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3619           xtemp(2)=pi
3620           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3621           call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
3622      &        escloci,dersc(2))
3623           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3624      &        ddersc0(1),dersc(1))
3625           call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
3626      &        ddersc0(3),dersc(3))
3627           xtemp(2)=pi-delta
3628           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3629           xtemp(2)=pi
3630           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3631           call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
3632      &            dersc0(2),esclocbi,dersc02)
3633           call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3634      &            dersc12,dersc01)
3635           call splinthet(x(2),0.5d0*delta,ss,ssd)
3636           dersc0(1)=dersc01
3637           dersc0(2)=dersc02
3638           dersc0(3)=0.0d0
3639           do k=1,3
3640             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3641           enddo
3642           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3643 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3644 c    &             esclocbi,ss,ssd
3645           escloci=ss*escloci+(1.0d0-ss)*esclocbi
3646 c         escloci=esclocbi
3647 c         write (iout,*) escloci
3648         else if (x(2).lt.delta) then
3649           xtemp(1)=x(1)
3650           xtemp(2)=delta
3651           xtemp(3)=x(3)
3652           call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3653           xtemp(2)=0.0d0
3654           call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3655           call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
3656      &        escloci,dersc(2))
3657           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3658      &        ddersc0(1),dersc(1))
3659           call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
3660      &        ddersc0(3),dersc(3))
3661           xtemp(2)=delta
3662           call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3663           xtemp(2)=0.0d0
3664           call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3665           call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
3666      &            dersc0(2),esclocbi,dersc02)
3667           call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3668      &            dersc12,dersc01)
3669           dersc0(1)=dersc01
3670           dersc0(2)=dersc02
3671           dersc0(3)=0.0d0
3672           call splinthet(x(2),0.5d0*delta,ss,ssd)
3673           do k=1,3
3674             dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3675           enddo
3676           dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3677 c         write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3678 c    &             esclocbi,ss,ssd
3679           escloci=ss*escloci+(1.0d0-ss)*esclocbi
3680 c         write (iout,*) escloci
3681         else
3682           call enesc(x,escloci,dersc,ddummy,.false.)
3683         endif
3684
3685         escloc=escloc+escloci
3686 c        write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
3687
3688         gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
3689      &   wscloc*dersc(1)
3690         gloc(ialph(i,1),icg)=wscloc*dersc(2)
3691         gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
3692     1   continue
3693       enddo
3694       return
3695       end
3696 C---------------------------------------------------------------------------
3697       subroutine enesc(x,escloci,dersc,ddersc,mixed)
3698       implicit real*8 (a-h,o-z)
3699       include 'DIMENSIONS'
3700       include 'COMMON.GEO'
3701       include 'COMMON.LOCAL'
3702       include 'COMMON.IOUNITS'
3703       common /sccalc/ time11,time12,time112,theti,it,nlobit
3704       double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
3705       double precision contr(maxlob,-1:1)
3706       logical mixed
3707 c       write (iout,*) 'it=',it,' nlobit=',nlobit
3708         escloc_i=0.0D0
3709         do j=1,3
3710           dersc(j)=0.0D0
3711           if (mixed) ddersc(j)=0.0d0
3712         enddo
3713         x3=x(3)
3714
3715 C Because of periodicity of the dependence of the SC energy in omega we have
3716 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
3717 C To avoid underflows, first compute & store the exponents.
3718
3719         do iii=-1,1
3720
3721           x(3)=x3+iii*dwapi
3722
3723           do j=1,nlobit
3724             do k=1,3
3725               z(k)=x(k)-censc(k,j,it)
3726             enddo
3727             do k=1,3
3728               Axk=0.0D0
3729               do l=1,3
3730                 Axk=Axk+gaussc(l,k,j,it)*z(l)
3731               enddo
3732               Ax(k,j,iii)=Axk
3733             enddo
3734             expfac=0.0D0
3735             do k=1,3
3736               expfac=expfac+Ax(k,j,iii)*z(k)
3737             enddo
3738             contr(j,iii)=expfac
3739           enddo ! j
3740
3741         enddo ! iii
3742
3743         x(3)=x3
3744 C As in the case of ebend, we want to avoid underflows in exponentiation and
3745 C subsequent NaNs and INFs in energy calculation.
3746 C Find the largest exponent
3747         emin=contr(1,-1)
3748         do iii=-1,1
3749           do j=1,nlobit
3750             if (emin.gt.contr(j,iii)) emin=contr(j,iii)
3751           enddo
3752         enddo
3753         emin=0.5D0*emin
3754 cd      print *,'it=',it,' emin=',emin
3755
3756 C Compute the contribution to SC energy and derivatives
3757         do iii=-1,1
3758
3759           do j=1,nlobit
3760             expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
3761 cd          print *,'j=',j,' expfac=',expfac
3762             escloc_i=escloc_i+expfac
3763             do k=1,3
3764               dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
3765             enddo
3766             if (mixed) then
3767               do k=1,3,2
3768                 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
3769      &            +gaussc(k,2,j,it))*expfac
3770               enddo
3771             endif
3772           enddo
3773
3774         enddo ! iii
3775
3776         dersc(1)=dersc(1)/cos(theti)**2
3777         ddersc(1)=ddersc(1)/cos(theti)**2
3778         ddersc(3)=ddersc(3)
3779
3780         escloci=-(dlog(escloc_i)-emin)
3781         do j=1,3
3782           dersc(j)=dersc(j)/escloc_i
3783         enddo
3784         if (mixed) then
3785           do j=1,3,2
3786             ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
3787           enddo
3788         endif
3789       return
3790       end
3791 C------------------------------------------------------------------------------
3792       subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
3793       implicit real*8 (a-h,o-z)
3794       include 'DIMENSIONS'
3795       include 'COMMON.GEO'
3796       include 'COMMON.LOCAL'
3797       include 'COMMON.IOUNITS'
3798       common /sccalc/ time11,time12,time112,theti,it,nlobit
3799       double precision x(3),z(3),Ax(3,maxlob),dersc(3)
3800       double precision contr(maxlob)
3801       logical mixed
3802
3803       escloc_i=0.0D0
3804
3805       do j=1,3
3806         dersc(j)=0.0D0
3807       enddo
3808
3809       do j=1,nlobit
3810         do k=1,2
3811           z(k)=x(k)-censc(k,j,it)
3812         enddo
3813         z(3)=dwapi
3814         do k=1,3
3815           Axk=0.0D0
3816           do l=1,3
3817             Axk=Axk+gaussc(l,k,j,it)*z(l)
3818           enddo
3819           Ax(k,j)=Axk
3820         enddo
3821         expfac=0.0D0
3822         do k=1,3
3823           expfac=expfac+Ax(k,j)*z(k)
3824         enddo
3825         contr(j)=expfac
3826       enddo ! j
3827
3828 C As in the case of ebend, we want to avoid underflows in exponentiation and
3829 C subsequent NaNs and INFs in energy calculation.
3830 C Find the largest exponent
3831       emin=contr(1)
3832       do j=1,nlobit
3833         if (emin.gt.contr(j)) emin=contr(j)
3834       enddo
3835       emin=0.5D0*emin
3836
3837 C Compute the contribution to SC energy and derivatives
3838
3839       dersc12=0.0d0
3840       do j=1,nlobit
3841         expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
3842         escloc_i=escloc_i+expfac
3843         do k=1,2
3844           dersc(k)=dersc(k)+Ax(k,j)*expfac
3845         enddo
3846         if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
3847      &            +gaussc(1,2,j,it))*expfac
3848         dersc(3)=0.0d0
3849       enddo
3850
3851       dersc(1)=dersc(1)/cos(theti)**2
3852       dersc12=dersc12/cos(theti)**2
3853       escloci=-(dlog(escloc_i)-emin)
3854       do j=1,2
3855         dersc(j)=dersc(j)/escloc_i
3856       enddo
3857       if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
3858       return
3859       end
3860 #else
3861 c----------------------------------------------------------------------------------
3862       subroutine esc(escloc)
3863 C Calculate the local energy of a side chain and its derivatives in the
3864 C corresponding virtual-bond valence angles THETA and the spherical angles
3865 C ALPHA and OMEGA derived from AM1 all-atom calculations.
3866 C added by Urszula Kozlowska. 07/11/2007
3867 C
3868       implicit real*8 (a-h,o-z)
3869       include 'DIMENSIONS'
3870       include 'DIMENSIONS.ZSCOPT'
3871       include 'COMMON.GEO'
3872       include 'COMMON.LOCAL'
3873       include 'COMMON.VAR'
3874       include 'COMMON.SCROT'
3875       include 'COMMON.INTERACT'
3876       include 'COMMON.DERIV'
3877       include 'COMMON.CHAIN'
3878       include 'COMMON.IOUNITS'
3879       include 'COMMON.NAMES'
3880       include 'COMMON.FFIELD'
3881       include 'COMMON.CONTROL'
3882       include 'COMMON.VECTORS'
3883       double precision x_prime(3),y_prime(3),z_prime(3)
3884      &    , sumene,dsc_i,dp2_i,x(65),
3885      &     xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
3886      &    de_dxx,de_dyy,de_dzz,de_dt
3887       double precision s1_t,s1_6_t,s2_t,s2_6_t
3888       double precision
3889      & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
3890      & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
3891      & dt_dCi(3),dt_dCi1(3)
3892       common /sccalc/ time11,time12,time112,theti,it,nlobit
3893       delta=0.02d0*pi
3894       escloc=0.0D0
3895       do i=loc_start,loc_end
3896         costtab(i+1) =dcos(theta(i+1))
3897         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
3898         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
3899         sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
3900         cosfac2=0.5d0/(1.0d0+costtab(i+1))
3901         cosfac=dsqrt(cosfac2)
3902         sinfac2=0.5d0/(1.0d0-costtab(i+1))
3903         sinfac=dsqrt(sinfac2)
3904         it=itype(i)
3905         if (it.eq.10) goto 1
3906 c
3907 C  Compute the axes of tghe local cartesian coordinates system; store in
3908 c   x_prime, y_prime and z_prime
3909 c
3910         do j=1,3
3911           x_prime(j) = 0.00
3912           y_prime(j) = 0.00
3913           z_prime(j) = 0.00
3914         enddo
3915 C        write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
3916 C     &   dc_norm(3,i+nres)
3917         do j = 1,3
3918           x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
3919           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
3920         enddo
3921         do j = 1,3
3922           z_prime(j) = -uz(j,i-1)
3923         enddo
3924 c       write (2,*) "i",i
3925 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
3926 c       write (2,*) "y_prime",(y_prime(j),j=1,3)
3927 c       write (2,*) "z_prime",(z_prime(j),j=1,3)
3928 c       write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
3929 c      & " xy",scalar(x_prime(1),y_prime(1)),
3930 c      & " xz",scalar(x_prime(1),z_prime(1)),
3931 c      & " yy",scalar(y_prime(1),y_prime(1)),
3932 c      & " yz",scalar(y_prime(1),z_prime(1)),
3933 c      & " zz",scalar(z_prime(1),z_prime(1))
3934 c
3935 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
3936 C to local coordinate system. Store in xx, yy, zz.
3937 c
3938         xx=0.0d0
3939         yy=0.0d0
3940         zz=0.0d0
3941         do j = 1,3
3942           xx = xx + x_prime(j)*dc_norm(j,i+nres)
3943           yy = yy + y_prime(j)*dc_norm(j,i+nres)
3944           zz = zz + z_prime(j)*dc_norm(j,i+nres)
3945         enddo
3946
3947         xxtab(i)=xx
3948         yytab(i)=yy
3949         zztab(i)=zz
3950 C
3951 C Compute the energy of the ith side cbain
3952 C
3953 c        write (2,*) "xx",xx," yy",yy," zz",zz
3954         it=itype(i)
3955         do j = 1,65
3956           x(j) = sc_parmin(j,it)
3957         enddo
3958 #ifdef CHECK_COORD
3959 Cc diagnostics - remove later
3960         xx1 = dcos(alph(2))
3961         yy1 = dsin(alph(2))*dcos(omeg(2))
3962         zz1 = -dsin(alph(2))*dsin(omeg(2))
3963         write(2,'(3f8.1,3f9.3,1x,3f9.3)')
3964      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
3965      &    xx1,yy1,zz1
3966 C,"  --- ", xx_w,yy_w,zz_w
3967 c end diagnostics
3968 #endif
3969         sumene1= x(1)+  x(2)*xx+  x(3)*yy+  x(4)*zz+  x(5)*xx**2
3970      &   + x(6)*yy**2+  x(7)*zz**2+  x(8)*xx*zz+  x(9)*xx*yy
3971      &   + x(10)*yy*zz
3972         sumene2=  x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
3973      & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
3974      & + x(20)*yy*zz
3975         sumene3=  x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
3976      &  +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
3977      &  +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
3978      &  +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
3979      &  +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
3980      &  +x(40)*xx*yy*zz
3981         sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
3982      &  +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
3983      &  +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
3984      &  +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
3985      &  +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
3986      &  +x(60)*xx*yy*zz
3987         dsc_i   = 0.743d0+x(61)
3988         dp2_i   = 1.9d0+x(62)
3989         dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
3990      &          *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
3991         dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
3992      &          *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
3993         s1=(1+x(63))/(0.1d0 + dscp1)
3994         s1_6=(1+x(64))/(0.1d0 + dscp1**6)
3995         s2=(1+x(65))/(0.1d0 + dscp2)
3996         s2_6=(1+x(65))/(0.1d0 + dscp2**6)
3997         sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
3998      & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
3999 c        write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
4000 c     &   sumene4,
4001 c     &   dscp1,dscp2,sumene
4002 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4003         escloc = escloc + sumene
4004 c        write (2,*) "escloc",escloc
4005         if (.not. calc_grad) goto 1
4006 #ifdef DEBUG
4007 C
4008 C This section to check the numerical derivatives of the energy of ith side
4009 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
4010 C #define DEBUG in the code to turn it on.
4011 C
4012         write (2,*) "sumene               =",sumene
4013         aincr=1.0d-7
4014         xxsave=xx
4015         xx=xx+aincr
4016         write (2,*) xx,yy,zz
4017         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4018         de_dxx_num=(sumenep-sumene)/aincr
4019         xx=xxsave
4020         write (2,*) "xx+ sumene from enesc=",sumenep
4021         yysave=yy
4022         yy=yy+aincr
4023         write (2,*) xx,yy,zz
4024         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4025         de_dyy_num=(sumenep-sumene)/aincr
4026         yy=yysave
4027         write (2,*) "yy+ sumene from enesc=",sumenep
4028         zzsave=zz
4029         zz=zz+aincr
4030         write (2,*) xx,yy,zz
4031         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4032         de_dzz_num=(sumenep-sumene)/aincr
4033         zz=zzsave
4034         write (2,*) "zz+ sumene from enesc=",sumenep
4035         costsave=cost2tab(i+1)
4036         sintsave=sint2tab(i+1)
4037         cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
4038         sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
4039         sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4040         de_dt_num=(sumenep-sumene)/aincr
4041         write (2,*) " t+ sumene from enesc=",sumenep
4042         cost2tab(i+1)=costsave
4043         sint2tab(i+1)=sintsave
4044 C End of diagnostics section.
4045 #endif
4046 C
4047 C Compute the gradient of esc
4048 C
4049         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
4050         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
4051         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
4052         pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
4053         pom_dx=dsc_i*dp2_i*cost2tab(i+1)
4054         pom_dy=dsc_i*dp2_i*sint2tab(i+1)
4055         pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
4056         pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
4057         pom1=(sumene3*sint2tab(i+1)+sumene1)
4058      &     *(pom_s1/dscp1+pom_s16*dscp1**4)
4059         pom2=(sumene4*cost2tab(i+1)+sumene2)
4060      &     *(pom_s2/dscp2+pom_s26*dscp2**4)
4061         sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
4062         sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
4063      &  +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
4064      &  +x(40)*yy*zz
4065         sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
4066         sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
4067      &  +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
4068      &  +x(60)*yy*zz
4069         de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
4070      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
4071      &        +(pom1+pom2)*pom_dx
4072 #ifdef DEBUG
4073         write(2,*), "de_dxx = ", de_dxx,de_dxx_num
4074 #endif
4075 C
4076         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
4077         sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
4078      &  +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
4079      &  +x(40)*xx*zz
4080         sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
4081         sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
4082      &  +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
4083      &  +x(59)*zz**2 +x(60)*xx*zz
4084         de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
4085      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
4086      &        +(pom1-pom2)*pom_dy
4087 #ifdef DEBUG
4088         write(2,*), "de_dyy = ", de_dyy,de_dyy_num
4089 #endif
4090 C
4091         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
4092      &  +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
4093      &  +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
4094      &  +(x(4) + 2*x(7)*zz+  x(8)*xx + x(10)*yy)*(s1+s1_6)
4095      &  +(x(44)+2*x(47)*zz +x(48)*xx   +x(50)*yy  +3*x(53)*zz**2
4096      &  +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
4097      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
4098      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
4099 #ifdef DEBUG
4100         write(2,*), "de_dzz = ", de_dzz,de_dzz_num
4101 #endif
4102 C
4103         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
4104      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
4105      &  +pom1*pom_dt1+pom2*pom_dt2
4106 #ifdef DEBUG
4107         write(2,*), "de_dt = ", de_dt,de_dt_num
4108 #endif
4109 c
4110 C
4111        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
4112        cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
4113        cosfac2xx=cosfac2*xx
4114        sinfac2yy=sinfac2*yy
4115        do k = 1,3
4116          dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
4117      &      vbld_inv(i+1)
4118          dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
4119      &      vbld_inv(i)
4120          pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
4121          pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
4122 c         write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
4123 c     &    " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
4124 c         write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
4125 c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
4126          dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
4127          dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
4128          dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
4129          dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
4130          dZZ_Ci1(k)=0.0d0
4131          dZZ_Ci(k)=0.0d0
4132          do j=1,3
4133            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
4134            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
4135          enddo
4136
4137          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
4138          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
4139          dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
4140 c
4141          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
4142          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
4143        enddo
4144
4145        do k=1,3
4146          dXX_Ctab(k,i)=dXX_Ci(k)
4147          dXX_C1tab(k,i)=dXX_Ci1(k)
4148          dYY_Ctab(k,i)=dYY_Ci(k)
4149          dYY_C1tab(k,i)=dYY_Ci1(k)
4150          dZZ_Ctab(k,i)=dZZ_Ci(k)
4151          dZZ_C1tab(k,i)=dZZ_Ci1(k)
4152          dXX_XYZtab(k,i)=dXX_XYZ(k)
4153          dYY_XYZtab(k,i)=dYY_XYZ(k)
4154          dZZ_XYZtab(k,i)=dZZ_XYZ(k)
4155        enddo
4156
4157        do k = 1,3
4158 c         write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
4159 c     &    dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
4160 c         write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
4161 c     &    dyy_ci(k)," dzz_ci",dzz_ci(k)
4162 c         write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
4163 c     &    dt_dci(k)
4164 c         write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
4165 c     &    dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
4166          gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
4167      &    +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
4168          gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
4169      &    +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
4170          gsclocx(k,i)=                 de_dxx*dxx_XYZ(k)
4171      &    +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
4172        enddo
4173 c       write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
4174 c     &  (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
4175
4176 C to check gradient call subroutine check_grad
4177
4178     1 continue
4179       enddo
4180       return
4181       end
4182 #endif
4183 c------------------------------------------------------------------------------
4184       subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
4185 C
4186 C This procedure calculates two-body contact function g(rij) and its derivative:
4187 C
4188 C           eps0ij                                     !       x < -1
4189 C g(rij) =  esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5)  ! -1 =< x =< 1
4190 C            0                                         !       x > 1
4191 C
4192 C where x=(rij-r0ij)/delta
4193 C
4194 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
4195 C
4196       implicit none
4197       double precision rij,r0ij,eps0ij,fcont,fprimcont
4198       double precision x,x2,x4,delta
4199 c     delta=0.02D0*r0ij
4200 c      delta=0.2D0*r0ij
4201       x=(rij-r0ij)/delta
4202       if (x.lt.-1.0D0) then
4203         fcont=eps0ij
4204         fprimcont=0.0D0
4205       else if (x.le.1.0D0) then
4206         x2=x*x
4207         x4=x2*x2
4208         fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
4209         fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
4210       else
4211         fcont=0.0D0
4212         fprimcont=0.0D0
4213       endif
4214       return
4215       end
4216 c------------------------------------------------------------------------------
4217       subroutine splinthet(theti,delta,ss,ssder)
4218       implicit real*8 (a-h,o-z)
4219       include 'DIMENSIONS'
4220       include 'DIMENSIONS.ZSCOPT'
4221       include 'COMMON.VAR'
4222       include 'COMMON.GEO'
4223       thetup=pi-delta
4224       thetlow=delta
4225       if (theti.gt.pipol) then
4226         call gcont(theti,thetup,1.0d0,delta,ss,ssder)
4227       else
4228         call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
4229         ssder=-ssder
4230       endif
4231       return
4232       end
4233 c------------------------------------------------------------------------------
4234       subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
4235       implicit none
4236       double precision x,x0,delta,f0,f1,fprim0,f,fprim
4237       double precision ksi,ksi2,ksi3,a1,a2,a3
4238       a1=fprim0*delta/(f1-f0)
4239       a2=3.0d0-2.0d0*a1
4240       a3=a1-2.0d0
4241       ksi=(x-x0)/delta
4242       ksi2=ksi*ksi
4243       ksi3=ksi2*ksi
4244       f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
4245       fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
4246       return
4247       end
4248 c------------------------------------------------------------------------------
4249       subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
4250       implicit none
4251       double precision x,x0,delta,f0x,f1x,fprim0x,fx
4252       double precision ksi,ksi2,ksi3,a1,a2,a3
4253       ksi=(x-x0)/delta
4254       ksi2=ksi*ksi
4255       ksi3=ksi2*ksi
4256       a1=fprim0x*delta
4257       a2=3*(f1x-f0x)-2*fprim0x*delta
4258       a3=fprim0x*delta-2*(f1x-f0x)
4259       fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
4260       return
4261       end
4262 C-----------------------------------------------------------------------------
4263 #ifdef CRYST_TOR
4264 C-----------------------------------------------------------------------------
4265       subroutine etor(etors,edihcnstr,fact)
4266       implicit real*8 (a-h,o-z)
4267       include 'DIMENSIONS'
4268       include 'DIMENSIONS.ZSCOPT'
4269       include 'COMMON.VAR'
4270       include 'COMMON.GEO'
4271       include 'COMMON.LOCAL'
4272       include 'COMMON.TORSION'
4273       include 'COMMON.INTERACT'
4274       include 'COMMON.DERIV'
4275       include 'COMMON.CHAIN'
4276       include 'COMMON.NAMES'
4277       include 'COMMON.IOUNITS'
4278       include 'COMMON.FFIELD'
4279       include 'COMMON.TORCNSTR'
4280       logical lprn
4281 C Set lprn=.true. for debugging
4282       lprn=.false.
4283 c      lprn=.true.
4284       etors=0.0D0
4285       do i=iphi_start,iphi_end
4286         itori=itortyp(itype(i-2))
4287         itori1=itortyp(itype(i-1))
4288         phii=phi(i)
4289         gloci=0.0D0
4290 C Proline-Proline pair is a special case...
4291         if (itori.eq.3 .and. itori1.eq.3) then
4292           if (phii.gt.-dwapi3) then
4293             cosphi=dcos(3*phii)
4294             fac=1.0D0/(1.0D0-cosphi)
4295             etorsi=v1(1,3,3)*fac
4296             etorsi=etorsi+etorsi
4297             etors=etors+etorsi-v1(1,3,3)
4298             gloci=gloci-3*fac*etorsi*dsin(3*phii)
4299           endif
4300           do j=1,3
4301             v1ij=v1(j+1,itori,itori1)
4302             v2ij=v2(j+1,itori,itori1)
4303             cosphi=dcos(j*phii)
4304             sinphi=dsin(j*phii)
4305             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4306             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4307           enddo
4308         else
4309           do j=1,nterm_old
4310             v1ij=v1(j,itori,itori1)
4311             v2ij=v2(j,itori,itori1)
4312             cosphi=dcos(j*phii)
4313             sinphi=dsin(j*phii)
4314             etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4315             gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4316           enddo
4317         endif
4318         if (lprn)
4319      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4320      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4321      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4322         gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4323 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4324       enddo
4325 ! 6/20/98 - dihedral angle constraints
4326       edihcnstr=0.0d0
4327       do i=1,ndih_constr
4328         itori=idih_constr(i)
4329         phii=phi(itori)
4330         difi=phii-phi0(i)
4331         if (difi.gt.drange(i)) then
4332           difi=difi-drange(i)
4333           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4334           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4335         else if (difi.lt.-drange(i)) then
4336           difi=difi+drange(i)
4337           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4338           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4339         endif
4340 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4341 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4342       enddo
4343 !      write (iout,*) 'edihcnstr',edihcnstr
4344       return
4345       end
4346 c------------------------------------------------------------------------------
4347 #else
4348       subroutine etor(etors,edihcnstr,fact)
4349       implicit real*8 (a-h,o-z)
4350       include 'DIMENSIONS'
4351       include 'DIMENSIONS.ZSCOPT'
4352       include 'COMMON.VAR'
4353       include 'COMMON.GEO'
4354       include 'COMMON.LOCAL'
4355       include 'COMMON.TORSION'
4356       include 'COMMON.INTERACT'
4357       include 'COMMON.DERIV'
4358       include 'COMMON.CHAIN'
4359       include 'COMMON.NAMES'
4360       include 'COMMON.IOUNITS'
4361       include 'COMMON.FFIELD'
4362       include 'COMMON.TORCNSTR'
4363       logical lprn
4364 C Set lprn=.true. for debugging
4365       lprn=.false.
4366 c      lprn=.true.
4367       etors=0.0D0
4368       do i=iphi_start,iphi_end
4369         if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
4370         itori=itortyp(itype(i-2))
4371         itori1=itortyp(itype(i-1))
4372         phii=phi(i)
4373         gloci=0.0D0
4374 C Regular cosine and sine terms
4375         do j=1,nterm(itori,itori1)
4376           v1ij=v1(j,itori,itori1)
4377           v2ij=v2(j,itori,itori1)
4378           cosphi=dcos(j*phii)
4379           sinphi=dsin(j*phii)
4380           etors=etors+v1ij*cosphi+v2ij*sinphi
4381           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4382         enddo
4383 C Lorentz terms
4384 C                         v1
4385 C  E = SUM ----------------------------------- - v1
4386 C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
4387 C
4388         cosphi=dcos(0.5d0*phii)
4389         sinphi=dsin(0.5d0*phii)
4390         do j=1,nlor(itori,itori1)
4391           vl1ij=vlor1(j,itori,itori1)
4392           vl2ij=vlor2(j,itori,itori1)
4393           vl3ij=vlor3(j,itori,itori1)
4394           pom=vl2ij*cosphi+vl3ij*sinphi
4395           pom1=1.0d0/(pom*pom+1.0d0)
4396           etors=etors+vl1ij*pom1
4397           pom=-pom*pom1*pom1
4398           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
4399         enddo
4400 C Subtract the constant term
4401         etors=etors-v0(itori,itori1)
4402         if (lprn)
4403      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4404      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4405      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4406         gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4407 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4408  1215   continue
4409       enddo
4410 ! 6/20/98 - dihedral angle constraints
4411       edihcnstr=0.0d0
4412       do i=1,ndih_constr
4413         itori=idih_constr(i)
4414         phii=phi(itori)
4415         difi=pinorm(phii-phi0(i))
4416         edihi=0.0d0
4417         if (difi.gt.drange(i)) then
4418           difi=difi-drange(i)
4419           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4420           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4421           edihi=0.25d0*ftors*difi**4
4422         else if (difi.lt.-drange(i)) then
4423           difi=difi+drange(i)
4424           edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4425           gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4426           edihi=0.25d0*ftors*difi**4
4427         else
4428           difi=0.0d0
4429         endif
4430 c        write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
4431 c     &    drange(i),edihi
4432 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4433 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4434       enddo
4435 !      write (iout,*) 'edihcnstr',edihcnstr
4436       return
4437       end
4438 c----------------------------------------------------------------------------
4439       subroutine etor_d(etors_d,fact2)
4440 C 6/23/01 Compute double torsional energy
4441       implicit real*8 (a-h,o-z)
4442       include 'DIMENSIONS'
4443       include 'DIMENSIONS.ZSCOPT'
4444       include 'COMMON.VAR'
4445       include 'COMMON.GEO'
4446       include 'COMMON.LOCAL'
4447       include 'COMMON.TORSION'
4448       include 'COMMON.INTERACT'
4449       include 'COMMON.DERIV'
4450       include 'COMMON.CHAIN'
4451       include 'COMMON.NAMES'
4452       include 'COMMON.IOUNITS'
4453       include 'COMMON.FFIELD'
4454       include 'COMMON.TORCNSTR'
4455       logical lprn
4456 C Set lprn=.true. for debugging
4457       lprn=.false.
4458 c     lprn=.true.
4459       etors_d=0.0D0
4460       do i=iphi_start,iphi_end-1
4461         if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
4462      &     goto 1215
4463         itori=itortyp(itype(i-2))
4464         itori1=itortyp(itype(i-1))
4465         itori2=itortyp(itype(i))
4466         phii=phi(i)
4467         phii1=phi(i+1)
4468         gloci1=0.0D0
4469         gloci2=0.0D0
4470 C Regular cosine and sine terms
4471         do j=1,ntermd_1(itori,itori1,itori2)
4472           v1cij=v1c(1,j,itori,itori1,itori2)
4473           v1sij=v1s(1,j,itori,itori1,itori2)
4474           v2cij=v1c(2,j,itori,itori1,itori2)
4475           v2sij=v1s(2,j,itori,itori1,itori2)
4476           cosphi1=dcos(j*phii)
4477           sinphi1=dsin(j*phii)
4478           cosphi2=dcos(j*phii1)
4479           sinphi2=dsin(j*phii1)
4480           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
4481      &     v2cij*cosphi2+v2sij*sinphi2
4482           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
4483           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
4484         enddo
4485         do k=2,ntermd_2(itori,itori1,itori2)
4486           do l=1,k-1
4487             v1cdij = v2c(k,l,itori,itori1,itori2)
4488             v2cdij = v2c(l,k,itori,itori1,itori2)
4489             v1sdij = v2s(k,l,itori,itori1,itori2)
4490             v2sdij = v2s(l,k,itori,itori1,itori2)
4491             cosphi1p2=dcos(l*phii+(k-l)*phii1)
4492             cosphi1m2=dcos(l*phii-(k-l)*phii1)
4493             sinphi1p2=dsin(l*phii+(k-l)*phii1)
4494             sinphi1m2=dsin(l*phii-(k-l)*phii1)
4495             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
4496      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
4497             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
4498      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
4499             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
4500      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
4501           enddo
4502         enddo
4503         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
4504         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
4505  1215   continue
4506       enddo
4507       return
4508       end
4509 #endif
4510 c------------------------------------------------------------------------------
4511       subroutine eback_sc_corr(esccor)
4512 c 7/21/2007 Correlations between the backbone-local and side-chain-local
4513 c        conformational states; temporarily implemented as differences
4514 c        between UNRES torsional potentials (dependent on three types of
4515 c        residues) and the torsional potentials dependent on all 20 types
4516 c        of residues computed from AM1 energy surfaces of terminally-blocked
4517 c        amino-acid residues.
4518       implicit real*8 (a-h,o-z)
4519       include 'DIMENSIONS'
4520       include 'DIMENSIONS.ZSCOPT'
4521       include 'COMMON.VAR'
4522       include 'COMMON.GEO'
4523       include 'COMMON.LOCAL'
4524       include 'COMMON.TORSION'
4525       include 'COMMON.SCCOR'
4526       include 'COMMON.INTERACT'
4527       include 'COMMON.DERIV'
4528       include 'COMMON.CHAIN'
4529       include 'COMMON.NAMES'
4530       include 'COMMON.IOUNITS'
4531       include 'COMMON.FFIELD'
4532       include 'COMMON.CONTROL'
4533       logical lprn
4534 C Set lprn=.true. for debugging
4535       lprn=.false.
4536 c      lprn=.true.
4537 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
4538       esccor=0.0D0
4539       do i=iphi_start,iphi_end
4540         esccor_ii=0.0D0
4541         itori=itype(i-2)
4542         itori1=itype(i-1)
4543         phii=phi(i)
4544         gloci=0.0D0
4545         do j=1,nterm_sccor
4546           v1ij=v1sccor(j,itori,itori1)
4547           v2ij=v2sccor(j,itori,itori1)
4548           cosphi=dcos(j*phii)
4549           sinphi=dsin(j*phii)
4550           esccor=esccor+v1ij*cosphi+v2ij*sinphi
4551           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4552         enddo
4553         if (lprn)
4554      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4555      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4556      &  (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
4557         gsccor_loc(i-3)=gloci
4558       enddo
4559       return
4560       end
4561 c------------------------------------------------------------------------------
4562       subroutine multibody(ecorr)
4563 C This subroutine calculates multi-body contributions to energy following
4564 C the idea of Skolnick et al. If side chains I and J make a contact and
4565 C at the same time side chains I+1 and J+1 make a contact, an extra
4566 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
4567       implicit real*8 (a-h,o-z)
4568       include 'DIMENSIONS'
4569       include 'COMMON.IOUNITS'
4570       include 'COMMON.DERIV'
4571       include 'COMMON.INTERACT'
4572       include 'COMMON.CONTACTS'
4573       double precision gx(3),gx1(3)
4574       logical lprn
4575
4576 C Set lprn=.true. for debugging
4577       lprn=.false.
4578
4579       if (lprn) then
4580         write (iout,'(a)') 'Contact function values:'
4581         do i=nnt,nct-2
4582           write (iout,'(i2,20(1x,i2,f10.5))')
4583      &        i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
4584         enddo
4585       endif
4586       ecorr=0.0D0
4587       do i=nnt,nct
4588         do j=1,3
4589           gradcorr(j,i)=0.0D0
4590           gradxorr(j,i)=0.0D0
4591         enddo
4592       enddo
4593       do i=nnt,nct-2
4594
4595         DO ISHIFT = 3,4
4596
4597         i1=i+ishift
4598         num_conti=num_cont(i)
4599         num_conti1=num_cont(i1)
4600         do jj=1,num_conti
4601           j=jcont(jj,i)
4602           do kk=1,num_conti1
4603             j1=jcont(kk,i1)
4604             if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
4605 cd          write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4606 cd   &                   ' ishift=',ishift
4607 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
4608 C The system gains extra energy.
4609               ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
4610             endif   ! j1==j+-ishift
4611           enddo     ! kk
4612         enddo       ! jj
4613
4614         ENDDO ! ISHIFT
4615
4616       enddo         ! i
4617       return
4618       end
4619 c------------------------------------------------------------------------------
4620       double precision function esccorr(i,j,k,l,jj,kk)
4621       implicit real*8 (a-h,o-z)
4622       include 'DIMENSIONS'
4623       include 'COMMON.IOUNITS'
4624       include 'COMMON.DERIV'
4625       include 'COMMON.INTERACT'
4626       include 'COMMON.CONTACTS'
4627       double precision gx(3),gx1(3)
4628       logical lprn
4629       lprn=.false.
4630       eij=facont(jj,i)
4631       ekl=facont(kk,k)
4632 cd    write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
4633 C Calculate the multi-body contribution to energy.
4634 C Calculate multi-body contributions to the gradient.
4635 cd    write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
4636 cd   & k,l,(gacont(m,kk,k),m=1,3)
4637       do m=1,3
4638         gx(m) =ekl*gacont(m,jj,i)
4639         gx1(m)=eij*gacont(m,kk,k)
4640         gradxorr(m,i)=gradxorr(m,i)-gx(m)
4641         gradxorr(m,j)=gradxorr(m,j)+gx(m)
4642         gradxorr(m,k)=gradxorr(m,k)-gx1(m)
4643         gradxorr(m,l)=gradxorr(m,l)+gx1(m)
4644       enddo
4645       do m=i,j-1
4646         do ll=1,3
4647           gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
4648         enddo
4649       enddo
4650       do m=k,l-1
4651         do ll=1,3
4652           gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
4653         enddo
4654       enddo
4655       esccorr=-eij*ekl
4656       return
4657       end
4658 c------------------------------------------------------------------------------
4659 #ifdef MPL
4660       subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
4661       implicit real*8 (a-h,o-z)
4662       include 'DIMENSIONS'
4663       integer dimen1,dimen2,atom,indx
4664       double precision buffer(dimen1,dimen2)
4665       double precision zapas
4666       common /contacts_hb/ zapas(3,20,maxres,7),
4667      &   facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4668      &         num_cont_hb(maxres),jcont_hb(20,maxres)
4669       num_kont=num_cont_hb(atom)
4670       do i=1,num_kont
4671         do k=1,7
4672           do j=1,3
4673             buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
4674           enddo ! j
4675         enddo ! k
4676         buffer(i,indx+22)=facont_hb(i,atom)
4677         buffer(i,indx+23)=ees0p(i,atom)
4678         buffer(i,indx+24)=ees0m(i,atom)
4679         buffer(i,indx+25)=dfloat(jcont_hb(i,atom))
4680       enddo ! i
4681       buffer(1,indx+26)=dfloat(num_kont)
4682       return
4683       end
4684 c------------------------------------------------------------------------------
4685       subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
4686       implicit real*8 (a-h,o-z)
4687       include 'DIMENSIONS'
4688       integer dimen1,dimen2,atom,indx
4689       double precision buffer(dimen1,dimen2)
4690       double precision zapas
4691       common /contacts_hb/ zapas(3,20,maxres,7),
4692      &         facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4693      &         num_cont_hb(maxres),jcont_hb(20,maxres)
4694       num_kont=buffer(1,indx+26)
4695       num_kont_old=num_cont_hb(atom)
4696       num_cont_hb(atom)=num_kont+num_kont_old
4697       do i=1,num_kont
4698         ii=i+num_kont_old
4699         do k=1,7
4700           do j=1,3
4701             zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
4702           enddo ! j
4703         enddo ! k
4704         facont_hb(ii,atom)=buffer(i,indx+22)
4705         ees0p(ii,atom)=buffer(i,indx+23)
4706         ees0m(ii,atom)=buffer(i,indx+24)
4707         jcont_hb(ii,atom)=buffer(i,indx+25)
4708       enddo ! i
4709       return
4710       end
4711 c------------------------------------------------------------------------------
4712 #endif
4713       subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
4714 C This subroutine calculates multi-body contributions to hydrogen-bonding
4715       implicit real*8 (a-h,o-z)
4716       include 'DIMENSIONS'
4717       include 'DIMENSIONS.ZSCOPT'
4718       include 'COMMON.IOUNITS'
4719 #ifdef MPL
4720       include 'COMMON.INFO'
4721 #endif
4722       include 'COMMON.FFIELD'
4723       include 'COMMON.DERIV'
4724       include 'COMMON.INTERACT'
4725       include 'COMMON.CONTACTS'
4726 #ifdef MPL
4727       parameter (max_cont=maxconts)
4728       parameter (max_dim=2*(8*3+2))
4729       parameter (msglen1=max_cont*max_dim*4)
4730       parameter (msglen2=2*msglen1)
4731       integer source,CorrelType,CorrelID,Error
4732       double precision buffer(max_cont,max_dim)
4733 #endif
4734       double precision gx(3),gx1(3)
4735       logical lprn,ldone
4736
4737 C Set lprn=.true. for debugging
4738       lprn=.false.
4739 #ifdef MPL
4740       n_corr=0
4741       n_corr1=0
4742       if (fgProcs.le.1) goto 30
4743       if (lprn) then
4744         write (iout,'(a)') 'Contact function values:'
4745         do i=nnt,nct-2
4746           write (iout,'(2i3,50(1x,i2,f5.2))')
4747      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4748      &    j=1,num_cont_hb(i))
4749         enddo
4750       endif
4751 C Caution! Following code assumes that electrostatic interactions concerning
4752 C a given atom are split among at most two processors!
4753       CorrelType=477
4754       CorrelID=MyID+1
4755       ldone=.false.
4756       do i=1,max_cont
4757         do j=1,max_dim
4758           buffer(i,j)=0.0D0
4759         enddo
4760       enddo
4761       mm=mod(MyRank,2)
4762 cd    write (iout,*) 'MyRank',MyRank,' mm',mm
4763       if (mm) 20,20,10
4764    10 continue
4765 cd    write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4766       if (MyRank.gt.0) then
4767 C Send correlation contributions to the preceding processor
4768         msglen=msglen1
4769         nn=num_cont_hb(iatel_s)
4770         call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4771 cd      write (iout,*) 'The BUFFER array:'
4772 cd      do i=1,nn
4773 cd        write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4774 cd      enddo
4775         if (ielstart(iatel_s).gt.iatel_s+ispp) then
4776           msglen=msglen2
4777             call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4778 C Clear the contacts of the atom passed to the neighboring processor
4779         nn=num_cont_hb(iatel_s+1)
4780 cd      do i=1,nn
4781 cd        write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4782 cd      enddo
4783             num_cont_hb(iatel_s)=0
4784         endif
4785 cd      write (iout,*) 'Processor ',MyID,MyRank,
4786 cd   & ' is sending correlation contribution to processor',MyID-1,
4787 cd   & ' msglen=',msglen
4788 cd      write (*,*) 'Processor ',MyID,MyRank,
4789 cd   & ' is sending correlation contribution to processor',MyID-1,
4790 cd   & ' msglen=',msglen,' CorrelType=',CorrelType
4791         call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4792 cd      write (iout,*) 'Processor ',MyID,
4793 cd   & ' has sent correlation contribution to processor',MyID-1,
4794 cd   & ' msglen=',msglen,' CorrelID=',CorrelID
4795 cd      write (*,*) 'Processor ',MyID,
4796 cd   & ' has sent correlation contribution to processor',MyID-1,
4797 cd   & ' msglen=',msglen,' CorrelID=',CorrelID
4798         msglen=msglen1
4799       endif ! (MyRank.gt.0)
4800       if (ldone) goto 30
4801       ldone=.true.
4802    20 continue
4803 cd    write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4804       if (MyRank.lt.fgProcs-1) then
4805 C Receive correlation contributions from the next processor
4806         msglen=msglen1
4807         if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4808 cd      write (iout,*) 'Processor',MyID,
4809 cd   & ' is receiving correlation contribution from processor',MyID+1,
4810 cd   & ' msglen=',msglen,' CorrelType=',CorrelType
4811 cd      write (*,*) 'Processor',MyID,
4812 cd   & ' is receiving correlation contribution from processor',MyID+1,
4813 cd   & ' msglen=',msglen,' CorrelType=',CorrelType
4814         nbytes=-1
4815         do while (nbytes.le.0)
4816           call mp_probe(MyID+1,CorrelType,nbytes)
4817         enddo
4818 cd      print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4819         call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4820 cd      write (iout,*) 'Processor',MyID,
4821 cd   & ' has received correlation contribution from processor',MyID+1,
4822 cd   & ' msglen=',msglen,' nbytes=',nbytes
4823 cd      write (iout,*) 'The received BUFFER array:'
4824 cd      do i=1,max_cont
4825 cd        write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4826 cd      enddo
4827         if (msglen.eq.msglen1) then
4828           call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4829         else if (msglen.eq.msglen2)  then
4830           call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
4831           call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
4832         else
4833           write (iout,*)
4834      & 'ERROR!!!! message length changed while processing correlations.'
4835           write (*,*)
4836      & 'ERROR!!!! message length changed while processing correlations.'
4837           call mp_stopall(Error)
4838         endif ! msglen.eq.msglen1
4839       endif ! MyRank.lt.fgProcs-1
4840       if (ldone) goto 30
4841       ldone=.true.
4842       goto 10
4843    30 continue
4844 #endif
4845       if (lprn) then
4846         write (iout,'(a)') 'Contact function values:'
4847         do i=nnt,nct-2
4848           write (iout,'(2i3,50(1x,i2,f5.2))')
4849      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4850      &    j=1,num_cont_hb(i))
4851         enddo
4852       endif
4853       ecorr=0.0D0
4854 C Remove the loop below after debugging !!!
4855       do i=nnt,nct
4856         do j=1,3
4857           gradcorr(j,i)=0.0D0
4858           gradxorr(j,i)=0.0D0
4859         enddo
4860       enddo
4861 C Calculate the local-electrostatic correlation terms
4862       do i=iatel_s,iatel_e+1
4863         i1=i+1
4864         num_conti=num_cont_hb(i)
4865         num_conti1=num_cont_hb(i+1)
4866         do jj=1,num_conti
4867           j=jcont_hb(jj,i)
4868           do kk=1,num_conti1
4869             j1=jcont_hb(kk,i1)
4870 c            write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4871 c     &         ' jj=',jj,' kk=',kk
4872             if (j1.eq.j+1 .or. j1.eq.j-1) then
4873 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
4874 C The system gains extra energy.
4875               ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
4876               n_corr=n_corr+1
4877             else if (j1.eq.j) then
4878 C Contacts I-J and I-(J+1) occur simultaneously.
4879 C The system loses extra energy.
4880 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
4881             endif
4882           enddo ! kk
4883           do kk=1,num_conti
4884             j1=jcont_hb(kk,i)
4885 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4886 c    &         ' jj=',jj,' kk=',kk
4887             if (j1.eq.j+1) then
4888 C Contacts I-J and (I+1)-J occur simultaneously.
4889 C The system loses extra energy.
4890 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
4891             endif ! j1==j+1
4892           enddo ! kk
4893         enddo ! jj
4894       enddo ! i
4895       return
4896       end
4897 c------------------------------------------------------------------------------
4898       subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
4899      &  n_corr1)
4900 C This subroutine calculates multi-body contributions to hydrogen-bonding
4901       implicit real*8 (a-h,o-z)
4902       include 'DIMENSIONS'
4903       include 'DIMENSIONS.ZSCOPT'
4904       include 'COMMON.IOUNITS'
4905 #ifdef MPL
4906       include 'COMMON.INFO'
4907 #endif
4908       include 'COMMON.FFIELD'
4909       include 'COMMON.DERIV'
4910       include 'COMMON.INTERACT'
4911       include 'COMMON.CONTACTS'
4912 #ifdef MPL
4913       parameter (max_cont=maxconts)
4914       parameter (max_dim=2*(8*3+2))
4915       parameter (msglen1=max_cont*max_dim*4)
4916       parameter (msglen2=2*msglen1)
4917       integer source,CorrelType,CorrelID,Error
4918       double precision buffer(max_cont,max_dim)
4919 #endif
4920       double precision gx(3),gx1(3)
4921       logical lprn,ldone
4922
4923 C Set lprn=.true. for debugging
4924       lprn=.false.
4925       eturn6=0.0d0
4926 #ifdef MPL
4927       n_corr=0
4928       n_corr1=0
4929       if (fgProcs.le.1) goto 30
4930       if (lprn) then
4931         write (iout,'(a)') 'Contact function values:'
4932         do i=nnt,nct-2
4933           write (iout,'(2i3,50(1x,i2,f5.2))')
4934      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4935      &    j=1,num_cont_hb(i))
4936         enddo
4937       endif
4938 C Caution! Following code assumes that electrostatic interactions concerning
4939 C a given atom are split among at most two processors!
4940       CorrelType=477
4941       CorrelID=MyID+1
4942       ldone=.false.
4943       do i=1,max_cont
4944         do j=1,max_dim
4945           buffer(i,j)=0.0D0
4946         enddo
4947       enddo
4948       mm=mod(MyRank,2)
4949 cd    write (iout,*) 'MyRank',MyRank,' mm',mm
4950       if (mm) 20,20,10
4951    10 continue
4952 cd    write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4953       if (MyRank.gt.0) then
4954 C Send correlation contributions to the preceding processor
4955         msglen=msglen1
4956         nn=num_cont_hb(iatel_s)
4957         call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4958 cd      write (iout,*) 'The BUFFER array:'
4959 cd      do i=1,nn
4960 cd        write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4961 cd      enddo
4962         if (ielstart(iatel_s).gt.iatel_s+ispp) then
4963           msglen=msglen2
4964             call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4965 C Clear the contacts of the atom passed to the neighboring processor
4966         nn=num_cont_hb(iatel_s+1)
4967 cd      do i=1,nn
4968 cd        write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4969 cd      enddo
4970             num_cont_hb(iatel_s)=0
4971         endif
4972 cd      write (iout,*) 'Processor ',MyID,MyRank,
4973 cd   & ' is sending correlation contribution to processor',MyID-1,
4974 cd   & ' msglen=',msglen
4975 cd      write (*,*) 'Processor ',MyID,MyRank,
4976 cd   & ' is sending correlation contribution to processor',MyID-1,
4977 cd   & ' msglen=',msglen,' CorrelType=',CorrelType
4978         call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4979 cd      write (iout,*) 'Processor ',MyID,
4980 cd   & ' has sent correlation contribution to processor',MyID-1,
4981 cd   & ' msglen=',msglen,' CorrelID=',CorrelID
4982 cd      write (*,*) 'Processor ',MyID,
4983 cd   & ' has sent correlation contribution to processor',MyID-1,
4984 cd   & ' msglen=',msglen,' CorrelID=',CorrelID
4985         msglen=msglen1
4986       endif ! (MyRank.gt.0)
4987       if (ldone) goto 30
4988       ldone=.true.
4989    20 continue
4990 cd    write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4991       if (MyRank.lt.fgProcs-1) then
4992 C Receive correlation contributions from the next processor
4993         msglen=msglen1
4994         if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4995 cd      write (iout,*) 'Processor',MyID,
4996 cd   & ' is receiving correlation contribution from processor',MyID+1,
4997 cd   & ' msglen=',msglen,' CorrelType=',CorrelType
4998 cd      write (*,*) 'Processor',MyID,
4999 cd   & ' is receiving correlation contribution from processor',MyID+1,
5000 cd   & ' msglen=',msglen,' CorrelType=',CorrelType
5001         nbytes=-1
5002         do while (nbytes.le.0)
5003           call mp_probe(MyID+1,CorrelType,nbytes)
5004         enddo
5005 cd      print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
5006         call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
5007 cd      write (iout,*) 'Processor',MyID,
5008 cd   & ' has received correlation contribution from processor',MyID+1,
5009 cd   & ' msglen=',msglen,' nbytes=',nbytes
5010 cd      write (iout,*) 'The received BUFFER array:'
5011 cd      do i=1,max_cont
5012 cd        write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
5013 cd      enddo
5014         if (msglen.eq.msglen1) then
5015           call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
5016         else if (msglen.eq.msglen2)  then
5017           call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
5018           call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
5019         else
5020           write (iout,*)
5021      & 'ERROR!!!! message length changed while processing correlations.'
5022           write (*,*)
5023      & 'ERROR!!!! message length changed while processing correlations.'
5024           call mp_stopall(Error)
5025         endif ! msglen.eq.msglen1
5026       endif ! MyRank.lt.fgProcs-1
5027       if (ldone) goto 30
5028       ldone=.true.
5029       goto 10
5030    30 continue
5031 #endif
5032       if (lprn) then
5033         write (iout,'(a)') 'Contact function values:'
5034         do i=nnt,nct-2
5035           write (iout,'(2i3,50(1x,i2,f5.2))')
5036      &    i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5037      &    j=1,num_cont_hb(i))
5038         enddo
5039       endif
5040       ecorr=0.0D0
5041       ecorr5=0.0d0
5042       ecorr6=0.0d0
5043 C Remove the loop below after debugging !!!
5044       do i=nnt,nct
5045         do j=1,3
5046           gradcorr(j,i)=0.0D0
5047           gradxorr(j,i)=0.0D0
5048         enddo
5049       enddo
5050 C Calculate the dipole-dipole interaction energies
5051       if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
5052       do i=iatel_s,iatel_e+1
5053         num_conti=num_cont_hb(i)
5054         do jj=1,num_conti
5055           j=jcont_hb(jj,i)
5056           call dipole(i,j,jj)
5057         enddo
5058       enddo
5059       endif
5060 C Calculate the local-electrostatic correlation terms
5061       do i=iatel_s,iatel_e+1
5062         i1=i+1
5063         num_conti=num_cont_hb(i)
5064         num_conti1=num_cont_hb(i+1)
5065         do jj=1,num_conti
5066           j=jcont_hb(jj,i)
5067           do kk=1,num_conti1
5068             j1=jcont_hb(kk,i1)
5069 c            write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5070 c     &         ' jj=',jj,' kk=',kk
5071             if (j1.eq.j+1 .or. j1.eq.j-1) then
5072 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
5073 C The system gains extra energy.
5074               n_corr=n_corr+1
5075               sqd1=dsqrt(d_cont(jj,i))
5076               sqd2=dsqrt(d_cont(kk,i1))
5077               sred_geom = sqd1*sqd2
5078               IF (sred_geom.lt.cutoff_corr) THEN
5079                 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
5080      &            ekont,fprimcont)
5081 c               write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5082 c     &         ' jj=',jj,' kk=',kk
5083                 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
5084                 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
5085                 do l=1,3
5086                   g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
5087                   g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
5088                 enddo
5089                 n_corr1=n_corr1+1
5090 cd               write (iout,*) 'sred_geom=',sred_geom,
5091 cd     &          ' ekont=',ekont,' fprim=',fprimcont
5092                 call calc_eello(i,j,i+1,j1,jj,kk)
5093                 if (wcorr4.gt.0.0d0)
5094      &            ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
5095                 if (wcorr5.gt.0.0d0)
5096      &            ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
5097 c                print *,"wcorr5",ecorr5
5098 cd                write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
5099 cd                write(2,*)'ijkl',i,j,i+1,j1
5100                 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
5101      &               .or. wturn6.eq.0.0d0))then
5102 cd                  write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
5103                   ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
5104 cd                write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
5105 cd     &            'ecorr6=',ecorr6
5106 cd                write (iout,'(4e15.5)') sred_geom,
5107 cd     &          dabs(eello4(i,j,i+1,j1,jj,kk)),
5108 cd     &          dabs(eello5(i,j,i+1,j1,jj,kk)),
5109 cd     &          dabs(eello6(i,j,i+1,j1,jj,kk))
5110                 else if (wturn6.gt.0.0d0
5111      &            .and. (j.eq.i+4 .and. j1.eq.i+3)) then
5112 cd                  write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
5113                   eturn6=eturn6+eello_turn6(i,jj,kk)
5114 cd                  write (2,*) 'multibody_eello:eturn6',eturn6
5115                 endif
5116               ENDIF
5117 1111          continue
5118             else if (j1.eq.j) then
5119 C Contacts I-J and I-(J+1) occur simultaneously.
5120 C The system loses extra energy.
5121 c             ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
5122             endif
5123           enddo ! kk
5124           do kk=1,num_conti
5125             j1=jcont_hb(kk,i)
5126 c           write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5127 c    &         ' jj=',jj,' kk=',kk
5128             if (j1.eq.j+1) then
5129 C Contacts I-J and (I+1)-J occur simultaneously.
5130 C The system loses extra energy.
5131 c             ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
5132             endif ! j1==j+1
5133           enddo ! kk
5134         enddo ! jj
5135       enddo ! i
5136       return
5137       end
5138 c------------------------------------------------------------------------------
5139       double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
5140       implicit real*8 (a-h,o-z)
5141       include 'DIMENSIONS'
5142       include 'COMMON.IOUNITS'
5143       include 'COMMON.DERIV'
5144       include 'COMMON.INTERACT'
5145       include 'COMMON.CONTACTS'
5146       double precision gx(3),gx1(3)
5147       logical lprn
5148       lprn=.false.
5149       eij=facont_hb(jj,i)
5150       ekl=facont_hb(kk,k)
5151       ees0pij=ees0p(jj,i)
5152       ees0pkl=ees0p(kk,k)
5153       ees0mij=ees0m(jj,i)
5154       ees0mkl=ees0m(kk,k)
5155       ekont=eij*ekl
5156       ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
5157 cd    ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
5158 C Following 4 lines for diagnostics.
5159 cd    ees0pkl=0.0D0
5160 cd    ees0pij=1.0D0
5161 cd    ees0mkl=0.0D0
5162 cd    ees0mij=1.0D0
5163 c     write (iout,*)'Contacts have occurred for peptide groups',i,j,
5164 c    &   ' and',k,l
5165 c     write (iout,*)'Contacts have occurred for peptide groups',
5166 c    &  i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
5167 c    & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
5168 C Calculate the multi-body contribution to energy.
5169       ecorr=ecorr+ekont*ees
5170       if (calc_grad) then
5171 C Calculate multi-body contributions to the gradient.
5172       do ll=1,3
5173         ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
5174         gradcorr(ll,i)=gradcorr(ll,i)+ghalf
5175      &  -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
5176      &  coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
5177         gradcorr(ll,j)=gradcorr(ll,j)+ghalf
5178      &  -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
5179      &  coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
5180         ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
5181         gradcorr(ll,k)=gradcorr(ll,k)+ghalf
5182      &  -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
5183      &  coeffm*ees0mij*gacontm_hb1(ll,kk,k))
5184         gradcorr(ll,l)=gradcorr(ll,l)+ghalf
5185      &  -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
5186      &  coeffm*ees0mij*gacontm_hb2(ll,kk,k))
5187       enddo
5188       do m=i+1,j-1
5189         do ll=1,3
5190           gradcorr(ll,m)=gradcorr(ll,m)+
5191      &     ees*ekl*gacont_hbr(ll,jj,i)-
5192      &     ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
5193      &     coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
5194         enddo
5195       enddo
5196       do m=k+1,l-1
5197         do ll=1,3
5198           gradcorr(ll,m)=gradcorr(ll,m)+
5199      &     ees*eij*gacont_hbr(ll,kk,k)-
5200      &     ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
5201      &     coeffm*ees0mij*gacontm_hb3(ll,kk,k))
5202         enddo
5203       enddo
5204       endif
5205       ehbcorr=ekont*ees
5206       return
5207       end
5208 C---------------------------------------------------------------------------
5209       subroutine dipole(i,j,jj)
5210       implicit real*8 (a-h,o-z)
5211       include 'DIMENSIONS'
5212       include 'DIMENSIONS.ZSCOPT'
5213       include 'COMMON.IOUNITS'
5214       include 'COMMON.CHAIN'
5215       include 'COMMON.FFIELD'
5216       include 'COMMON.DERIV'
5217       include 'COMMON.INTERACT'
5218       include 'COMMON.CONTACTS'
5219       include 'COMMON.TORSION'
5220       include 'COMMON.VAR'
5221       include 'COMMON.GEO'
5222       dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
5223      &  auxmat(2,2)
5224       iti1 = itortyp(itype(i+1))
5225       if (j.lt.nres-1) then
5226         itj1 = itortyp(itype(j+1))
5227       else
5228         itj1=ntortyp+1
5229       endif
5230       do iii=1,2
5231         dipi(iii,1)=Ub2(iii,i)
5232         dipderi(iii)=Ub2der(iii,i)
5233         dipi(iii,2)=b1(iii,iti1)
5234         dipj(iii,1)=Ub2(iii,j)
5235         dipderj(iii)=Ub2der(iii,j)
5236         dipj(iii,2)=b1(iii,itj1)
5237       enddo
5238       kkk=0
5239       do iii=1,2
5240         call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
5241         do jjj=1,2
5242           kkk=kkk+1
5243           dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5244         enddo
5245       enddo
5246       if (.not.calc_grad) return
5247       do kkk=1,5
5248         do lll=1,3
5249           mmm=0
5250           do iii=1,2
5251             call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
5252      &        auxvec(1))
5253             do jjj=1,2
5254               mmm=mmm+1
5255               dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5256             enddo
5257           enddo
5258         enddo
5259       enddo
5260       call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
5261       call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
5262       do iii=1,2
5263         dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
5264       enddo
5265       call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
5266       do iii=1,2
5267         dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
5268       enddo
5269       return
5270       end
5271 C---------------------------------------------------------------------------
5272       subroutine calc_eello(i,j,k,l,jj,kk)
5273 C
5274 C This subroutine computes matrices and vectors needed to calculate
5275 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
5276 C
5277       implicit real*8 (a-h,o-z)
5278       include 'DIMENSIONS'
5279       include 'DIMENSIONS.ZSCOPT'
5280       include 'COMMON.IOUNITS'
5281       include 'COMMON.CHAIN'
5282       include 'COMMON.DERIV'
5283       include 'COMMON.INTERACT'
5284       include 'COMMON.CONTACTS'
5285       include 'COMMON.TORSION'
5286       include 'COMMON.VAR'
5287       include 'COMMON.GEO'
5288       include 'COMMON.FFIELD'
5289       double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
5290      &  aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
5291       logical lprn
5292       common /kutas/ lprn
5293 cd      write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
5294 cd     & ' jj=',jj,' kk=',kk
5295 cd      if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
5296       do iii=1,2
5297         do jjj=1,2
5298           aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
5299           aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
5300         enddo
5301       enddo
5302       call transpose2(aa1(1,1),aa1t(1,1))
5303       call transpose2(aa2(1,1),aa2t(1,1))
5304       do kkk=1,5
5305         do lll=1,3
5306           call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
5307      &      aa1tder(1,1,lll,kkk))
5308           call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
5309      &      aa2tder(1,1,lll,kkk))
5310         enddo
5311       enddo
5312       if (l.eq.j+1) then
5313 C parallel orientation of the two CA-CA-CA frames.
5314         if (i.gt.1) then
5315           iti=itortyp(itype(i))
5316         else
5317           iti=ntortyp+1
5318         endif
5319         itk1=itortyp(itype(k+1))
5320         itj=itortyp(itype(j))
5321         if (l.lt.nres-1) then
5322           itl1=itortyp(itype(l+1))
5323         else
5324           itl1=ntortyp+1
5325         endif
5326 C A1 kernel(j+1) A2T
5327 cd        do iii=1,2
5328 cd          write (iout,'(3f10.5,5x,3f10.5)')
5329 cd     &     (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
5330 cd        enddo
5331         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5332      &   aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
5333      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5334 C Following matrices are needed only for 6-th order cumulants
5335         IF (wcorr6.gt.0.0d0) THEN
5336         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5337      &   aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
5338      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5339         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5340      &   aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
5341      &   Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5342      &   ADtEAderx(1,1,1,1,1,1))
5343         lprn=.false.
5344         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5345      &   aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
5346      &   DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5347      &   ADtEA1derx(1,1,1,1,1,1))
5348         ENDIF
5349 C End 6-th order cumulants
5350 cd        lprn=.false.
5351 cd        if (lprn) then
5352 cd        write (2,*) 'In calc_eello6'
5353 cd        do iii=1,2
5354 cd          write (2,*) 'iii=',iii
5355 cd          do kkk=1,5
5356 cd            write (2,*) 'kkk=',kkk
5357 cd            do jjj=1,2
5358 cd              write (2,'(3(2f10.5),5x)')
5359 cd     &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
5360 cd            enddo
5361 cd          enddo
5362 cd        enddo
5363 cd        endif
5364         call transpose2(EUgder(1,1,k),auxmat(1,1))
5365         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5366         call transpose2(EUg(1,1,k),auxmat(1,1))
5367         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5368         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5369         do iii=1,2
5370           do kkk=1,5
5371             do lll=1,3
5372               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5373      &          EAEAderx(1,1,lll,kkk,iii,1))
5374             enddo
5375           enddo
5376         enddo
5377 C A1T kernel(i+1) A2
5378         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5379      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
5380      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5381 C Following matrices are needed only for 6-th order cumulants
5382         IF (wcorr6.gt.0.0d0) THEN
5383         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5384      &   a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
5385      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5386         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5387      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
5388      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5389      &   ADtEAderx(1,1,1,1,1,2))
5390         call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5391      &   a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
5392      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5393      &   ADtEA1derx(1,1,1,1,1,2))
5394         ENDIF
5395 C End 6-th order cumulants
5396         call transpose2(EUgder(1,1,l),auxmat(1,1))
5397         call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
5398         call transpose2(EUg(1,1,l),auxmat(1,1))
5399         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5400         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5401         do iii=1,2
5402           do kkk=1,5
5403             do lll=1,3
5404               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5405      &          EAEAderx(1,1,lll,kkk,iii,2))
5406             enddo
5407           enddo
5408         enddo
5409 C AEAb1 and AEAb2
5410 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5411 C They are needed only when the fifth- or the sixth-order cumulants are
5412 C indluded.
5413         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
5414         call transpose2(AEA(1,1,1),auxmat(1,1))
5415         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5416         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5417         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5418         call transpose2(AEAderg(1,1,1),auxmat(1,1))
5419         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5420         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5421         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5422         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5423         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5424         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5425         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5426         call transpose2(AEA(1,1,2),auxmat(1,1))
5427         call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
5428         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
5429         call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
5430         call transpose2(AEAderg(1,1,2),auxmat(1,1))
5431         call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
5432         call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
5433         call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
5434         call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
5435         call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
5436         call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
5437         call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
5438 C Calculate the Cartesian derivatives of the vectors.
5439         do iii=1,2
5440           do kkk=1,5
5441             do lll=1,3
5442               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5443               call matvec2(auxmat(1,1),b1(1,iti),
5444      &          AEAb1derx(1,lll,kkk,iii,1,1))
5445               call matvec2(auxmat(1,1),Ub2(1,i),
5446      &          AEAb2derx(1,lll,kkk,iii,1,1))
5447               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5448      &          AEAb1derx(1,lll,kkk,iii,2,1))
5449               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5450      &          AEAb2derx(1,lll,kkk,iii,2,1))
5451               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5452               call matvec2(auxmat(1,1),b1(1,itj),
5453      &          AEAb1derx(1,lll,kkk,iii,1,2))
5454               call matvec2(auxmat(1,1),Ub2(1,j),
5455      &          AEAb2derx(1,lll,kkk,iii,1,2))
5456               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
5457      &          AEAb1derx(1,lll,kkk,iii,2,2))
5458               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
5459      &          AEAb2derx(1,lll,kkk,iii,2,2))
5460             enddo
5461           enddo
5462         enddo
5463         ENDIF
5464 C End vectors
5465       else
5466 C Antiparallel orientation of the two CA-CA-CA frames.
5467         if (i.gt.1) then
5468           iti=itortyp(itype(i))
5469         else
5470           iti=ntortyp+1
5471         endif
5472         itk1=itortyp(itype(k+1))
5473         itl=itortyp(itype(l))
5474         itj=itortyp(itype(j))
5475         if (j.lt.nres-1) then
5476           itj1=itortyp(itype(j+1))
5477         else
5478           itj1=ntortyp+1
5479         endif
5480 C A2 kernel(j-1)T A1T
5481         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5482      &   aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
5483      &   AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5484 C Following matrices are needed only for 6-th order cumulants
5485         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5486      &     j.eq.i+4 .and. l.eq.i+3)) THEN
5487         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5488      &   aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
5489      &   AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5490         call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5491      &   aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
5492      &   Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5493      &   ADtEAderx(1,1,1,1,1,1))
5494         call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5495      &   aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
5496      &   DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5497      &   ADtEA1derx(1,1,1,1,1,1))
5498         ENDIF
5499 C End 6-th order cumulants
5500         call transpose2(EUgder(1,1,k),auxmat(1,1))
5501         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5502         call transpose2(EUg(1,1,k),auxmat(1,1))
5503         call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5504         call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5505         do iii=1,2
5506           do kkk=1,5
5507             do lll=1,3
5508               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5509      &          EAEAderx(1,1,lll,kkk,iii,1))
5510             enddo
5511           enddo
5512         enddo
5513 C A2T kernel(i+1)T A1
5514         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5515      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
5516      &   AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5517 C Following matrices are needed only for 6-th order cumulants
5518         IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5519      &     j.eq.i+4 .and. l.eq.i+3)) THEN
5520         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5521      &   a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
5522      &   AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5523         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5524      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
5525      &   Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5526      &   ADtEAderx(1,1,1,1,1,2))
5527         call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5528      &   a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
5529      &   DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5530      &   ADtEA1derx(1,1,1,1,1,2))
5531         ENDIF
5532 C End 6-th order cumulants
5533         call transpose2(EUgder(1,1,j),auxmat(1,1))
5534         call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
5535         call transpose2(EUg(1,1,j),auxmat(1,1))
5536         call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5537         call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5538         do iii=1,2
5539           do kkk=1,5
5540             do lll=1,3
5541               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5542      &          EAEAderx(1,1,lll,kkk,iii,2))
5543             enddo
5544           enddo
5545         enddo
5546 C AEAb1 and AEAb2
5547 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5548 C They are needed only when the fifth- or the sixth-order cumulants are
5549 C indluded.
5550         IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
5551      &    (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
5552         call transpose2(AEA(1,1,1),auxmat(1,1))
5553         call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5554         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5555         call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5556         call transpose2(AEAderg(1,1,1),auxmat(1,1))
5557         call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5558         call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5559         call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5560         call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5561         call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5562         call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5563         call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5564         call transpose2(AEA(1,1,2),auxmat(1,1))
5565         call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
5566         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
5567         call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
5568         call transpose2(AEAderg(1,1,2),auxmat(1,1))
5569         call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
5570         call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
5571         call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
5572         call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
5573         call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
5574         call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
5575         call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
5576 C Calculate the Cartesian derivatives of the vectors.
5577         do iii=1,2
5578           do kkk=1,5
5579             do lll=1,3
5580               call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5581               call matvec2(auxmat(1,1),b1(1,iti),
5582      &          AEAb1derx(1,lll,kkk,iii,1,1))
5583               call matvec2(auxmat(1,1),Ub2(1,i),
5584      &          AEAb2derx(1,lll,kkk,iii,1,1))
5585               call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5586      &          AEAb1derx(1,lll,kkk,iii,2,1))
5587               call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5588      &          AEAb2derx(1,lll,kkk,iii,2,1))
5589               call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5590               call matvec2(auxmat(1,1),b1(1,itl),
5591      &          AEAb1derx(1,lll,kkk,iii,1,2))
5592               call matvec2(auxmat(1,1),Ub2(1,l),
5593      &          AEAb2derx(1,lll,kkk,iii,1,2))
5594               call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
5595      &          AEAb1derx(1,lll,kkk,iii,2,2))
5596               call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
5597      &          AEAb2derx(1,lll,kkk,iii,2,2))
5598             enddo
5599           enddo
5600         enddo
5601         ENDIF
5602 C End vectors
5603       endif
5604       return
5605       end
5606 C---------------------------------------------------------------------------
5607       subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
5608      &  KK,KKderg,AKA,AKAderg,AKAderx)
5609       implicit none
5610       integer nderg
5611       logical transp
5612       double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
5613      &  aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
5614      &  AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
5615       integer iii,kkk,lll
5616       integer jjj,mmm
5617       logical lprn
5618       common /kutas/ lprn
5619       call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
5620       do iii=1,nderg
5621         call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
5622      &    AKAderg(1,1,iii))
5623       enddo
5624 cd      if (lprn) write (2,*) 'In kernel'
5625       do kkk=1,5
5626 cd        if (lprn) write (2,*) 'kkk=',kkk
5627         do lll=1,3
5628           call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
5629      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
5630 cd          if (lprn) then
5631 cd            write (2,*) 'lll=',lll
5632 cd            write (2,*) 'iii=1'
5633 cd            do jjj=1,2
5634 cd              write (2,'(3(2f10.5),5x)')
5635 cd     &        (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
5636 cd            enddo
5637 cd          endif
5638           call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
5639      &      KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
5640 cd          if (lprn) then
5641 cd            write (2,*) 'lll=',lll
5642 cd            write (2,*) 'iii=2'
5643 cd            do jjj=1,2
5644 cd              write (2,'(3(2f10.5),5x)')
5645 cd     &        (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
5646 cd            enddo
5647 cd          endif
5648         enddo
5649       enddo
5650       return
5651       end
5652 C---------------------------------------------------------------------------
5653       double precision function eello4(i,j,k,l,jj,kk)
5654       implicit real*8 (a-h,o-z)
5655       include 'DIMENSIONS'
5656       include 'DIMENSIONS.ZSCOPT'
5657       include 'COMMON.IOUNITS'
5658       include 'COMMON.CHAIN'
5659       include 'COMMON.DERIV'
5660       include 'COMMON.INTERACT'
5661       include 'COMMON.CONTACTS'
5662       include 'COMMON.TORSION'
5663       include 'COMMON.VAR'
5664       include 'COMMON.GEO'
5665       double precision pizda(2,2),ggg1(3),ggg2(3)
5666 cd      if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
5667 cd        eello4=0.0d0
5668 cd        return
5669 cd      endif
5670 cd      print *,'eello4:',i,j,k,l,jj,kk
5671 cd      write (2,*) 'i',i,' j',j,' k',k,' l',l
5672 cd      call checkint4(i,j,k,l,jj,kk,eel4_num)
5673 cold      eij=facont_hb(jj,i)
5674 cold      ekl=facont_hb(kk,k)
5675 cold      ekont=eij*ekl
5676       eel4=-EAEA(1,1,1)-EAEA(2,2,1)
5677       if (calc_grad) then
5678 cd      eel41=-EAEA(1,1,2)-EAEA(2,2,2)
5679       gcorr_loc(k-1)=gcorr_loc(k-1)
5680      &   -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
5681       if (l.eq.j+1) then
5682         gcorr_loc(l-1)=gcorr_loc(l-1)
5683      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5684       else
5685         gcorr_loc(j-1)=gcorr_loc(j-1)
5686      &     -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5687       endif
5688       do iii=1,2
5689         do kkk=1,5
5690           do lll=1,3
5691             derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
5692      &                        -EAEAderx(2,2,lll,kkk,iii,1)
5693 cd            derx(lll,kkk,iii)=0.0d0
5694           enddo
5695         enddo
5696       enddo
5697 cd      gcorr_loc(l-1)=0.0d0
5698 cd      gcorr_loc(j-1)=0.0d0
5699 cd      gcorr_loc(k-1)=0.0d0
5700 cd      eel4=1.0d0
5701 cd      write (iout,*)'Contacts have occurred for peptide groups',
5702 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l,
5703 cd     &  ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
5704       if (j.lt.nres-1) then
5705         j1=j+1
5706         j2=j-1
5707       else
5708         j1=j-1
5709         j2=j-2
5710       endif
5711       if (l.lt.nres-1) then
5712         l1=l+1
5713         l2=l-1
5714       else
5715         l1=l-1
5716         l2=l-2
5717       endif
5718       do ll=1,3
5719 cold        ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
5720         ggg1(ll)=eel4*g_contij(ll,1)
5721         ggg2(ll)=eel4*g_contij(ll,2)
5722         ghalf=0.5d0*ggg1(ll)
5723 cd        ghalf=0.0d0
5724         gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
5725         gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
5726         gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
5727         gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
5728 cold        ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
5729         ghalf=0.5d0*ggg2(ll)
5730 cd        ghalf=0.0d0
5731         gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
5732         gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
5733         gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
5734         gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
5735       enddo
5736 cd      goto 1112
5737       do m=i+1,j-1
5738         do ll=1,3
5739 cold          gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
5740           gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
5741         enddo
5742       enddo
5743       do m=k+1,l-1
5744         do ll=1,3
5745 cold          gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
5746           gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
5747         enddo
5748       enddo
5749 1112  continue
5750       do m=i+2,j2
5751         do ll=1,3
5752           gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
5753         enddo
5754       enddo
5755       do m=k+2,l2
5756         do ll=1,3
5757           gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
5758         enddo
5759       enddo
5760 cd      do iii=1,nres-3
5761 cd        write (2,*) iii,gcorr_loc(iii)
5762 cd      enddo
5763       endif
5764       eello4=ekont*eel4
5765 cd      write (2,*) 'ekont',ekont
5766 cd      write (iout,*) 'eello4',ekont*eel4
5767       return
5768       end
5769 C---------------------------------------------------------------------------
5770       double precision function eello5(i,j,k,l,jj,kk)
5771       implicit real*8 (a-h,o-z)
5772       include 'DIMENSIONS'
5773       include 'DIMENSIONS.ZSCOPT'
5774       include 'COMMON.IOUNITS'
5775       include 'COMMON.CHAIN'
5776       include 'COMMON.DERIV'
5777       include 'COMMON.INTERACT'
5778       include 'COMMON.CONTACTS'
5779       include 'COMMON.TORSION'
5780       include 'COMMON.VAR'
5781       include 'COMMON.GEO'
5782       double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
5783       double precision ggg1(3),ggg2(3)
5784 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5785 C                                                                              C
5786 C                            Parallel chains                                   C
5787 C                                                                              C
5788 C          o             o                   o             o                   C
5789 C         /l\           / \             \   / \           / \   /              C
5790 C        /   \         /   \             \ /   \         /   \ /               C
5791 C       j| o |l1       | o |              o| o |         | o |o                C
5792 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
5793 C      \i/   \         /   \ /             /   \         /   \                 C
5794 C       o    k1             o                                                  C
5795 C         (I)          (II)                (III)          (IV)                 C
5796 C                                                                              C
5797 C      eello5_1        eello5_2            eello5_3       eello5_4             C
5798 C                                                                              C
5799 C                            Antiparallel chains                               C
5800 C                                                                              C
5801 C          o             o                   o             o                   C
5802 C         /j\           / \             \   / \           / \   /              C
5803 C        /   \         /   \             \ /   \         /   \ /               C
5804 C      j1| o |l        | o |              o| o |         | o |o                C
5805 C     \  |/k\|         |/ \|  /            |/ \|         |/ \|                 C
5806 C      \i/   \         /   \ /             /   \         /   \                 C
5807 C       o     k1            o                                                  C
5808 C         (I)          (II)                (III)          (IV)                 C
5809 C                                                                              C
5810 C      eello5_1        eello5_2            eello5_3       eello5_4             C
5811 C                                                                              C
5812 C o denotes a local interaction, vertical lines an electrostatic interaction.  C
5813 C                                                                              C
5814 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5815 cd      if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
5816 cd        eello5=0.0d0
5817 cd        return
5818 cd      endif
5819 cd      write (iout,*)
5820 cd     &   'EELLO5: Contacts have occurred for peptide groups',i,j,
5821 cd     &   ' and',k,l
5822       itk=itortyp(itype(k))
5823       itl=itortyp(itype(l))
5824       itj=itortyp(itype(j))
5825       eello5_1=0.0d0
5826       eello5_2=0.0d0
5827       eello5_3=0.0d0
5828       eello5_4=0.0d0
5829 cd      call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
5830 cd     &   eel5_3_num,eel5_4_num)
5831       do iii=1,2
5832         do kkk=1,5
5833           do lll=1,3
5834             derx(lll,kkk,iii)=0.0d0
5835           enddo
5836         enddo
5837       enddo
5838 cd      eij=facont_hb(jj,i)
5839 cd      ekl=facont_hb(kk,k)
5840 cd      ekont=eij*ekl
5841 cd      write (iout,*)'Contacts have occurred for peptide groups',
5842 cd     &  i,j,' fcont:',eij,' eij',' and ',k,l
5843 cd      goto 1111
5844 C Contribution from the graph I.
5845 cd      write (2,*) 'AEA  ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
5846 cd      write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
5847       call transpose2(EUg(1,1,k),auxmat(1,1))
5848       call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
5849       vv(1)=pizda(1,1)-pizda(2,2)
5850       vv(2)=pizda(1,2)+pizda(2,1)
5851       eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
5852      & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5853       if (calc_grad) then
5854 C Explicit gradient in virtual-dihedral angles.
5855       if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
5856      & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
5857      & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
5858       call transpose2(EUgder(1,1,k),auxmat1(1,1))
5859       call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
5860       vv(1)=pizda(1,1)-pizda(2,2)
5861       vv(2)=pizda(1,2)+pizda(2,1)
5862       g_corr5_loc(k-1)=g_corr5_loc(k-1)
5863      & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
5864      & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5865       call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
5866       vv(1)=pizda(1,1)-pizda(2,2)
5867       vv(2)=pizda(1,2)+pizda(2,1)
5868       if (l.eq.j+1) then
5869         if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
5870      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5871      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5872       else
5873         if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
5874      &   +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5875      &   +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5876       endif
5877 C Cartesian gradient
5878       do iii=1,2
5879         do kkk=1,5
5880           do lll=1,3
5881             call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
5882      &        pizda(1,1))
5883             vv(1)=pizda(1,1)-pizda(2,2)
5884             vv(2)=pizda(1,2)+pizda(2,1)
5885             derx(lll,kkk,iii)=derx(lll,kkk,iii)
5886      &       +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
5887      &       +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5888           enddo
5889         enddo
5890       enddo
5891 c      goto 1112
5892       endif
5893 c1111  continue
5894 C Contribution from graph II
5895       call transpose2(EE(1,1,itk),auxmat(1,1))
5896       call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
5897       vv(1)=pizda(1,1)+pizda(2,2)
5898       vv(2)=pizda(2,1)-pizda(1,2)
5899       eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
5900      & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5901       if (calc_grad) then
5902 C Explicit gradient in virtual-dihedral angles.
5903       g_corr5_loc(k-1)=g_corr5_loc(k-1)
5904      & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
5905       call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
5906       vv(1)=pizda(1,1)+pizda(2,2)
5907       vv(2)=pizda(2,1)-pizda(1,2)
5908       if (l.eq.j+1) then
5909         g_corr5_loc(l-1)=g_corr5_loc(l-1)
5910      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5911      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5912       else
5913         g_corr5_loc(j-1)=g_corr5_loc(j-1)
5914      &   +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5915      &   -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5916       endif
5917 C Cartesian gradient
5918       do iii=1,2
5919         do kkk=1,5
5920           do lll=1,3
5921             call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5922      &        pizda(1,1))
5923             vv(1)=pizda(1,1)+pizda(2,2)
5924             vv(2)=pizda(2,1)-pizda(1,2)
5925             derx(lll,kkk,iii)=derx(lll,kkk,iii)
5926      &       +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
5927      &       -0.5d0*scalar2(vv(1),Ctobr(1,k))
5928           enddo
5929         enddo
5930       enddo
5931 cd      goto 1112
5932       endif
5933 cd1111  continue
5934       if (l.eq.j+1) then
5935 cd        goto 1110
5936 C Parallel orientation
5937 C Contribution from graph III
5938         call transpose2(EUg(1,1,l),auxmat(1,1))
5939         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
5940         vv(1)=pizda(1,1)-pizda(2,2)
5941         vv(2)=pizda(1,2)+pizda(2,1)
5942         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
5943      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j))
5944         if (calc_grad) then
5945 C Explicit gradient in virtual-dihedral angles.
5946         g_corr5_loc(j-1)=g_corr5_loc(j-1)
5947      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
5948      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
5949         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
5950         vv(1)=pizda(1,1)-pizda(2,2)
5951         vv(2)=pizda(1,2)+pizda(2,1)
5952         g_corr5_loc(k-1)=g_corr5_loc(k-1)
5953      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
5954      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
5955         call transpose2(EUgder(1,1,l),auxmat1(1,1))
5956         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
5957         vv(1)=pizda(1,1)-pizda(2,2)
5958         vv(2)=pizda(1,2)+pizda(2,1)
5959         g_corr5_loc(l-1)=g_corr5_loc(l-1)
5960      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
5961      &   +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
5962 C Cartesian gradient
5963         do iii=1,2
5964           do kkk=1,5
5965             do lll=1,3
5966               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
5967      &          pizda(1,1))
5968               vv(1)=pizda(1,1)-pizda(2,2)
5969               vv(2)=pizda(1,2)+pizda(2,1)
5970               derx(lll,kkk,iii)=derx(lll,kkk,iii)
5971      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
5972      &         +0.5d0*scalar2(vv(1),Dtobr2(1,j))
5973             enddo
5974           enddo
5975         enddo
5976 cd        goto 1112
5977         endif
5978 C Contribution from graph IV
5979 cd1110    continue
5980         call transpose2(EE(1,1,itl),auxmat(1,1))
5981         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
5982         vv(1)=pizda(1,1)+pizda(2,2)
5983         vv(2)=pizda(2,1)-pizda(1,2)
5984         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
5985      &   -0.5d0*scalar2(vv(1),Ctobr(1,l))
5986         if (calc_grad) then
5987 C Explicit gradient in virtual-dihedral angles.
5988         g_corr5_loc(l-1)=g_corr5_loc(l-1)
5989      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
5990         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
5991         vv(1)=pizda(1,1)+pizda(2,2)
5992         vv(2)=pizda(2,1)-pizda(1,2)
5993         g_corr5_loc(k-1)=g_corr5_loc(k-1)
5994      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
5995      &   -0.5d0*scalar2(vv(1),Ctobr(1,l)))
5996 C Cartesian gradient
5997         do iii=1,2
5998           do kkk=1,5
5999             do lll=1,3
6000               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6001      &          pizda(1,1))
6002               vv(1)=pizda(1,1)+pizda(2,2)
6003               vv(2)=pizda(2,1)-pizda(1,2)
6004               derx(lll,kkk,iii)=derx(lll,kkk,iii)
6005      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
6006      &         -0.5d0*scalar2(vv(1),Ctobr(1,l))
6007             enddo
6008           enddo
6009         enddo
6010         endif
6011       else
6012 C Antiparallel orientation
6013 C Contribution from graph III
6014 c        goto 1110
6015         call transpose2(EUg(1,1,j),auxmat(1,1))
6016         call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
6017         vv(1)=pizda(1,1)-pizda(2,2)
6018         vv(2)=pizda(1,2)+pizda(2,1)
6019         eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
6020      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6021         if (calc_grad) then
6022 C Explicit gradient in virtual-dihedral angles.
6023         g_corr5_loc(l-1)=g_corr5_loc(l-1)
6024      &   +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
6025      &   +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
6026         call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6027         vv(1)=pizda(1,1)-pizda(2,2)
6028         vv(2)=pizda(1,2)+pizda(2,1)
6029         g_corr5_loc(k-1)=g_corr5_loc(k-1)
6030      &   +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
6031      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6032         call transpose2(EUgder(1,1,j),auxmat1(1,1))
6033         call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6034         vv(1)=pizda(1,1)-pizda(2,2)
6035         vv(2)=pizda(1,2)+pizda(2,1)
6036         g_corr5_loc(j-1)=g_corr5_loc(j-1)
6037      &   +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
6038      &   +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6039 C Cartesian gradient
6040         do iii=1,2
6041           do kkk=1,5
6042             do lll=1,3
6043               call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6044      &          pizda(1,1))
6045               vv(1)=pizda(1,1)-pizda(2,2)
6046               vv(2)=pizda(1,2)+pizda(2,1)
6047               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6048      &         +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
6049      &         +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6050             enddo
6051           enddo
6052         enddo
6053 cd        goto 1112
6054         endif
6055 C Contribution from graph IV
6056 1110    continue
6057         call transpose2(EE(1,1,itj),auxmat(1,1))
6058         call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6059         vv(1)=pizda(1,1)+pizda(2,2)
6060         vv(2)=pizda(2,1)-pizda(1,2)
6061         eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
6062      &   -0.5d0*scalar2(vv(1),Ctobr(1,j))
6063         if (calc_grad) then
6064 C Explicit gradient in virtual-dihedral angles.
6065         g_corr5_loc(j-1)=g_corr5_loc(j-1)
6066      &   -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
6067         call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6068         vv(1)=pizda(1,1)+pizda(2,2)
6069         vv(2)=pizda(2,1)-pizda(1,2)
6070         g_corr5_loc(k-1)=g_corr5_loc(k-1)
6071      &   +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
6072      &   -0.5d0*scalar2(vv(1),Ctobr(1,j)))
6073 C Cartesian gradient
6074         do iii=1,2
6075           do kkk=1,5
6076             do lll=1,3
6077               call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6078      &          pizda(1,1))
6079               vv(1)=pizda(1,1)+pizda(2,2)
6080               vv(2)=pizda(2,1)-pizda(1,2)
6081               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6082      &         +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
6083      &         -0.5d0*scalar2(vv(1),Ctobr(1,j))
6084             enddo
6085           enddo
6086         enddo
6087       endif
6088       endif
6089 1112  continue
6090       eel5=eello5_1+eello5_2+eello5_3+eello5_4
6091 cd      if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
6092 cd        write (2,*) 'ijkl',i,j,k,l
6093 cd        write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
6094 cd     &     ' eello5_3',eello5_3,' eello5_4',eello5_4
6095 cd      endif
6096 cd      write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
6097 cd      write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
6098 cd      write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
6099 cd      write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
6100       if (calc_grad) then
6101       if (j.lt.nres-1) then
6102         j1=j+1
6103         j2=j-1
6104       else
6105         j1=j-1
6106         j2=j-2
6107       endif
6108       if (l.lt.nres-1) then
6109         l1=l+1
6110         l2=l-1
6111       else
6112         l1=l-1
6113         l2=l-2
6114       endif
6115 cd      eij=1.0d0
6116 cd      ekl=1.0d0
6117 cd      ekont=1.0d0
6118 cd      write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
6119       do ll=1,3
6120         ggg1(ll)=eel5*g_contij(ll,1)
6121         ggg2(ll)=eel5*g_contij(ll,2)
6122 cold        ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
6123         ghalf=0.5d0*ggg1(ll)
6124 cd        ghalf=0.0d0
6125         gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
6126         gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
6127         gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
6128         gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
6129 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
6130         ghalf=0.5d0*ggg2(ll)
6131 cd        ghalf=0.0d0
6132         gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
6133         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
6134         gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
6135         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
6136       enddo
6137 cd      goto 1112
6138       do m=i+1,j-1
6139         do ll=1,3
6140 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
6141           gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
6142         enddo
6143       enddo
6144       do m=k+1,l-1
6145         do ll=1,3
6146 cold          gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
6147           gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
6148         enddo
6149       enddo
6150 c1112  continue
6151       do m=i+2,j2
6152         do ll=1,3
6153           gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
6154         enddo
6155       enddo
6156       do m=k+2,l2
6157         do ll=1,3
6158           gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
6159         enddo
6160       enddo
6161 cd      do iii=1,nres-3
6162 cd        write (2,*) iii,g_corr5_loc(iii)
6163 cd      enddo
6164       endif
6165       eello5=ekont*eel5
6166 cd      write (2,*) 'ekont',ekont
6167 cd      write (iout,*) 'eello5',ekont*eel5
6168       return
6169       end
6170 c--------------------------------------------------------------------------
6171       double precision function eello6(i,j,k,l,jj,kk)
6172       implicit real*8 (a-h,o-z)
6173       include 'DIMENSIONS'
6174       include 'DIMENSIONS.ZSCOPT'
6175       include 'COMMON.IOUNITS'
6176       include 'COMMON.CHAIN'
6177       include 'COMMON.DERIV'
6178       include 'COMMON.INTERACT'
6179       include 'COMMON.CONTACTS'
6180       include 'COMMON.TORSION'
6181       include 'COMMON.VAR'
6182       include 'COMMON.GEO'
6183       include 'COMMON.FFIELD'
6184       double precision ggg1(3),ggg2(3)
6185 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6186 cd        eello6=0.0d0
6187 cd        return
6188 cd      endif
6189 cd      write (iout,*)
6190 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
6191 cd     &   ' and',k,l
6192       eello6_1=0.0d0
6193       eello6_2=0.0d0
6194       eello6_3=0.0d0
6195       eello6_4=0.0d0
6196       eello6_5=0.0d0
6197       eello6_6=0.0d0
6198 cd      call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
6199 cd     &   eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
6200       do iii=1,2
6201         do kkk=1,5
6202           do lll=1,3
6203             derx(lll,kkk,iii)=0.0d0
6204           enddo
6205         enddo
6206       enddo
6207 cd      eij=facont_hb(jj,i)
6208 cd      ekl=facont_hb(kk,k)
6209 cd      ekont=eij*ekl
6210 cd      eij=1.0d0
6211 cd      ekl=1.0d0
6212 cd      ekont=1.0d0
6213       if (l.eq.j+1) then
6214         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6215         eello6_2=eello6_graph1(j,i,l,k,2,.false.)
6216         eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
6217         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6218         eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
6219         eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
6220       else
6221         eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6222         eello6_2=eello6_graph1(l,k,j,i,2,.true.)
6223         eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
6224         eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6225         if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
6226           eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6227         else
6228           eello6_5=0.0d0
6229         endif
6230         eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
6231       endif
6232 C If turn contributions are considered, they will be handled separately.
6233       eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
6234 cd      write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
6235 cd      write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
6236 cd      write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
6237 cd      write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
6238 cd      write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
6239 cd      write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
6240 cd      goto 1112
6241       if (calc_grad) then
6242       if (j.lt.nres-1) then
6243         j1=j+1
6244         j2=j-1
6245       else
6246         j1=j-1
6247         j2=j-2
6248       endif
6249       if (l.lt.nres-1) then
6250         l1=l+1
6251         l2=l-1
6252       else
6253         l1=l-1
6254         l2=l-2
6255       endif
6256       do ll=1,3
6257         ggg1(ll)=eel6*g_contij(ll,1)
6258         ggg2(ll)=eel6*g_contij(ll,2)
6259 cold        ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
6260         ghalf=0.5d0*ggg1(ll)
6261 cd        ghalf=0.0d0
6262         gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
6263         gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
6264         gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
6265         gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
6266         ghalf=0.5d0*ggg2(ll)
6267 cold        ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
6268 cd        ghalf=0.0d0
6269         gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
6270         gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
6271         gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
6272         gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
6273       enddo
6274 cd      goto 1112
6275       do m=i+1,j-1
6276         do ll=1,3
6277 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
6278           gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
6279         enddo
6280       enddo
6281       do m=k+1,l-1
6282         do ll=1,3
6283 cold          gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
6284           gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
6285         enddo
6286       enddo
6287 1112  continue
6288       do m=i+2,j2
6289         do ll=1,3
6290           gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
6291         enddo
6292       enddo
6293       do m=k+2,l2
6294         do ll=1,3
6295           gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
6296         enddo
6297       enddo
6298 cd      do iii=1,nres-3
6299 cd        write (2,*) iii,g_corr6_loc(iii)
6300 cd      enddo
6301       endif
6302       eello6=ekont*eel6
6303 cd      write (2,*) 'ekont',ekont
6304 cd      write (iout,*) 'eello6',ekont*eel6
6305       return
6306       end
6307 c--------------------------------------------------------------------------
6308       double precision function eello6_graph1(i,j,k,l,imat,swap)
6309       implicit real*8 (a-h,o-z)
6310       include 'DIMENSIONS'
6311       include 'DIMENSIONS.ZSCOPT'
6312       include 'COMMON.IOUNITS'
6313       include 'COMMON.CHAIN'
6314       include 'COMMON.DERIV'
6315       include 'COMMON.INTERACT'
6316       include 'COMMON.CONTACTS'
6317       include 'COMMON.TORSION'
6318       include 'COMMON.VAR'
6319       include 'COMMON.GEO'
6320       double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
6321       logical swap
6322       logical lprn
6323       common /kutas/ lprn
6324 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6325 C                                                                              C
6326 C      Parallel       Antiparallel                                             C
6327 C                                                                              C
6328 C          o             o                                                     C
6329 C         /l\           /j\                                                    C
6330 C        /   \         /   \                                                   C
6331 C       /| o |         | o |\                                                  C
6332 C     \ j|/k\|  /   \  |/k\|l /                                                C
6333 C      \ /   \ /     \ /   \ /                                                 C
6334 C       o     o       o     o                                                  C
6335 C       i             i                                                        C
6336 C                                                                              C
6337 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6338       itk=itortyp(itype(k))
6339       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
6340       s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
6341       s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
6342       call transpose2(EUgC(1,1,k),auxmat(1,1))
6343       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6344       vv1(1)=pizda1(1,1)-pizda1(2,2)
6345       vv1(2)=pizda1(1,2)+pizda1(2,1)
6346       s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6347       vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
6348       vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
6349       s5=scalar2(vv(1),Dtobr2(1,i))
6350 cd      write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
6351       eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
6352       if (.not. calc_grad) return
6353       if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
6354      & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
6355      & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
6356      & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
6357      & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
6358      & +scalar2(vv(1),Dtobr2der(1,i)))
6359       call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
6360       vv1(1)=pizda1(1,1)-pizda1(2,2)
6361       vv1(2)=pizda1(1,2)+pizda1(2,1)
6362       vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
6363       vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
6364       if (l.eq.j+1) then
6365         g_corr6_loc(l-1)=g_corr6_loc(l-1)
6366      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6367      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6368      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6369      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6370       else
6371         g_corr6_loc(j-1)=g_corr6_loc(j-1)
6372      & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6373      & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6374      & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6375      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6376       endif
6377       call transpose2(EUgCder(1,1,k),auxmat(1,1))
6378       call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6379       vv1(1)=pizda1(1,1)-pizda1(2,2)
6380       vv1(2)=pizda1(1,2)+pizda1(2,1)
6381       if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
6382      & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
6383      & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
6384      & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
6385       do iii=1,2
6386         if (swap) then
6387           ind=3-iii
6388         else
6389           ind=iii
6390         endif
6391         do kkk=1,5
6392           do lll=1,3
6393             s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
6394             s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
6395             s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
6396             call transpose2(EUgC(1,1,k),auxmat(1,1))
6397             call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6398      &        pizda1(1,1))
6399             vv1(1)=pizda1(1,1)-pizda1(2,2)
6400             vv1(2)=pizda1(1,2)+pizda1(2,1)
6401             s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6402             vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
6403      &       -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
6404             vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
6405      &       +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
6406             s5=scalar2(vv(1),Dtobr2(1,i))
6407             derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
6408           enddo
6409         enddo
6410       enddo
6411       return
6412       end
6413 c----------------------------------------------------------------------------
6414       double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
6415       implicit real*8 (a-h,o-z)
6416       include 'DIMENSIONS'
6417       include 'DIMENSIONS.ZSCOPT'
6418       include 'COMMON.IOUNITS'
6419       include 'COMMON.CHAIN'
6420       include 'COMMON.DERIV'
6421       include 'COMMON.INTERACT'
6422       include 'COMMON.CONTACTS'
6423       include 'COMMON.TORSION'
6424       include 'COMMON.VAR'
6425       include 'COMMON.GEO'
6426       logical swap
6427       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6428      & auxvec1(2),auxvec2(1),auxmat1(2,2)
6429       logical lprn
6430       common /kutas/ lprn
6431 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6432 C                                                                              C
6433 C      Parallel       Antiparallel                                             C
6434 C                                                                              C
6435 C          o             o                                                     C
6436 C     \   /l\           /j\   /                                                C
6437 C      \ /   \         /   \ /                                                 C
6438 C       o| o |         | o |o                                                  C
6439 C     \ j|/k\|      \  |/k\|l                                                  C
6440 C      \ /   \       \ /   \                                                   C
6441 C       o             o                                                        C
6442 C       i             i                                                        C
6443 C                                                                              C
6444 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6445 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
6446 C AL 7/4/01 s1 would occur in the sixth-order moment,
6447 C           but not in a cluster cumulant
6448 #ifdef MOMENT
6449       s1=dip(1,jj,i)*dip(1,kk,k)
6450 #endif
6451       call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
6452       s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6453       call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
6454       s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
6455       call transpose2(EUg(1,1,k),auxmat(1,1))
6456       call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
6457       vv(1)=pizda(1,1)-pizda(2,2)
6458       vv(2)=pizda(1,2)+pizda(2,1)
6459       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6460 cd      write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6461 #ifdef MOMENT
6462       eello6_graph2=-(s1+s2+s3+s4)
6463 #else
6464       eello6_graph2=-(s2+s3+s4)
6465 #endif
6466 c      eello6_graph2=-s3
6467       if (.not. calc_grad) return
6468 C Derivatives in gamma(i-1)
6469       if (i.gt.1) then
6470 #ifdef MOMENT
6471         s1=dipderg(1,jj,i)*dip(1,kk,k)
6472 #endif
6473         s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6474         call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
6475         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6476         s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6477 #ifdef MOMENT
6478         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6479 #else
6480         g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6481 #endif
6482 c        g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
6483       endif
6484 C Derivatives in gamma(k-1)
6485 #ifdef MOMENT
6486       s1=dip(1,jj,i)*dipderg(1,kk,k)
6487 #endif
6488       call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
6489       s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6490       call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
6491       s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6492       call transpose2(EUgder(1,1,k),auxmat1(1,1))
6493       call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
6494       vv(1)=pizda(1,1)-pizda(2,2)
6495       vv(2)=pizda(1,2)+pizda(2,1)
6496       s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6497 #ifdef MOMENT
6498       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6499 #else
6500       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6501 #endif
6502 c      g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
6503 C Derivatives in gamma(j-1) or gamma(l-1)
6504       if (j.gt.1) then
6505 #ifdef MOMENT
6506         s1=dipderg(3,jj,i)*dip(1,kk,k)
6507 #endif
6508         call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
6509         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6510         s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
6511         call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
6512         vv(1)=pizda(1,1)-pizda(2,2)
6513         vv(2)=pizda(1,2)+pizda(2,1)
6514         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6515 #ifdef MOMENT
6516         if (swap) then
6517           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6518         else
6519           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6520         endif
6521 #endif
6522         g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
6523 c        g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
6524       endif
6525 C Derivatives in gamma(l-1) or gamma(j-1)
6526       if (l.gt.1) then
6527 #ifdef MOMENT
6528         s1=dip(1,jj,i)*dipderg(3,kk,k)
6529 #endif
6530         call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
6531         s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6532         call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
6533         s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6534         call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
6535         vv(1)=pizda(1,1)-pizda(2,2)
6536         vv(2)=pizda(1,2)+pizda(2,1)
6537         s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6538 #ifdef MOMENT
6539         if (swap) then
6540           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6541         else
6542           g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6543         endif
6544 #endif
6545         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
6546 c        g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
6547       endif
6548 C Cartesian derivatives.
6549       if (lprn) then
6550         write (2,*) 'In eello6_graph2'
6551         do iii=1,2
6552           write (2,*) 'iii=',iii
6553           do kkk=1,5
6554             write (2,*) 'kkk=',kkk
6555             do jjj=1,2
6556               write (2,'(3(2f10.5),5x)')
6557      &        ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6558             enddo
6559           enddo
6560         enddo
6561       endif
6562       do iii=1,2
6563         do kkk=1,5
6564           do lll=1,3
6565 #ifdef MOMENT
6566             if (iii.eq.1) then
6567               s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
6568             else
6569               s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
6570             endif
6571 #endif
6572             call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
6573      &        auxvec(1))
6574             s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6575             call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
6576      &        auxvec(1))
6577             s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
6578             call transpose2(EUg(1,1,k),auxmat(1,1))
6579             call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
6580      &        pizda(1,1))
6581             vv(1)=pizda(1,1)-pizda(2,2)
6582             vv(2)=pizda(1,2)+pizda(2,1)
6583             s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6584 cd            write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
6585 #ifdef MOMENT
6586             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6587 #else
6588             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6589 #endif
6590             if (swap) then
6591               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6592             else
6593               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6594             endif
6595           enddo
6596         enddo
6597       enddo
6598       return
6599       end
6600 c----------------------------------------------------------------------------
6601       double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
6602       implicit real*8 (a-h,o-z)
6603       include 'DIMENSIONS'
6604       include 'DIMENSIONS.ZSCOPT'
6605       include 'COMMON.IOUNITS'
6606       include 'COMMON.CHAIN'
6607       include 'COMMON.DERIV'
6608       include 'COMMON.INTERACT'
6609       include 'COMMON.CONTACTS'
6610       include 'COMMON.TORSION'
6611       include 'COMMON.VAR'
6612       include 'COMMON.GEO'
6613       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
6614       logical swap
6615 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6616 C                                                                              C
6617 C      Parallel       Antiparallel                                             C
6618 C                                                                              C
6619 C          o             o                                                     C
6620 C         /l\   /   \   /j\                                                    C
6621 C        /   \ /     \ /   \                                                   C
6622 C       /| o |o       o| o |\                                                  C
6623 C       j|/k\|  /      |/k\|l /                                                C
6624 C        /   \ /       /   \ /                                                 C
6625 C       /     o       /     o                                                  C
6626 C       i             i                                                        C
6627 C                                                                              C
6628 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6629 C
6630 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6631 C           energy moment and not to the cluster cumulant.
6632       iti=itortyp(itype(i))
6633       if (j.lt.nres-1) then
6634         itj1=itortyp(itype(j+1))
6635       else
6636         itj1=ntortyp+1
6637       endif
6638       itk=itortyp(itype(k))
6639       itk1=itortyp(itype(k+1))
6640       if (l.lt.nres-1) then
6641         itl1=itortyp(itype(l+1))
6642       else
6643         itl1=ntortyp+1
6644       endif
6645 #ifdef MOMENT
6646       s1=dip(4,jj,i)*dip(4,kk,k)
6647 #endif
6648       call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
6649       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6650       call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
6651       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6652       call transpose2(EE(1,1,itk),auxmat(1,1))
6653       call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
6654       vv(1)=pizda(1,1)+pizda(2,2)
6655       vv(2)=pizda(2,1)-pizda(1,2)
6656       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6657 cd      write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6658 #ifdef MOMENT
6659       eello6_graph3=-(s1+s2+s3+s4)
6660 #else
6661       eello6_graph3=-(s2+s3+s4)
6662 #endif
6663 c      eello6_graph3=-s4
6664       if (.not. calc_grad) return
6665 C Derivatives in gamma(k-1)
6666       call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
6667       s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6668       s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
6669       g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
6670 C Derivatives in gamma(l-1)
6671       call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
6672       s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6673       call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
6674       vv(1)=pizda(1,1)+pizda(2,2)
6675       vv(2)=pizda(2,1)-pizda(1,2)
6676       s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6677       g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6678 C Cartesian derivatives.
6679       do iii=1,2
6680         do kkk=1,5
6681           do lll=1,3
6682 #ifdef MOMENT
6683             if (iii.eq.1) then
6684               s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
6685             else
6686               s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
6687             endif
6688 #endif
6689             call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
6690      &        auxvec(1))
6691             s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6692             call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
6693      &        auxvec(1))
6694             s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6695             call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
6696      &        pizda(1,1))
6697             vv(1)=pizda(1,1)+pizda(2,2)
6698             vv(2)=pizda(2,1)-pizda(1,2)
6699             s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6700 #ifdef MOMENT
6701             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6702 #else
6703             derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6704 #endif
6705             if (swap) then
6706               derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6707             else
6708               derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6709             endif
6710 c            derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
6711           enddo
6712         enddo
6713       enddo
6714       return
6715       end
6716 c----------------------------------------------------------------------------
6717       double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
6718       implicit real*8 (a-h,o-z)
6719       include 'DIMENSIONS'
6720       include 'DIMENSIONS.ZSCOPT'
6721       include 'COMMON.IOUNITS'
6722       include 'COMMON.CHAIN'
6723       include 'COMMON.DERIV'
6724       include 'COMMON.INTERACT'
6725       include 'COMMON.CONTACTS'
6726       include 'COMMON.TORSION'
6727       include 'COMMON.VAR'
6728       include 'COMMON.GEO'
6729       include 'COMMON.FFIELD'
6730       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6731      & auxvec1(2),auxmat1(2,2)
6732       logical swap
6733 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6734 C                                                                              C
6735 C      Parallel       Antiparallel                                             C
6736 C                                                                              C
6737 C          o             o                                                     C
6738 C         /l\   /   \   /j\                                                    C
6739 C        /   \ /     \ /   \                                                   C
6740 C       /| o |o       o| o |\                                                  C
6741 C     \ j|/k\|      \  |/k\|l                                                  C
6742 C      \ /   \       \ /   \                                                   C
6743 C       o     \       o     \                                                  C
6744 C       i             i                                                        C
6745 C                                                                              C
6746 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6747 C
6748 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6749 C           energy moment and not to the cluster cumulant.
6750 cd      write (2,*) 'eello_graph4: wturn6',wturn6
6751       iti=itortyp(itype(i))
6752       itj=itortyp(itype(j))
6753       if (j.lt.nres-1) then
6754         itj1=itortyp(itype(j+1))
6755       else
6756         itj1=ntortyp+1
6757       endif
6758       itk=itortyp(itype(k))
6759       if (k.lt.nres-1) then
6760         itk1=itortyp(itype(k+1))
6761       else
6762         itk1=ntortyp+1
6763       endif
6764       itl=itortyp(itype(l))
6765       if (l.lt.nres-1) then
6766         itl1=itortyp(itype(l+1))
6767       else
6768         itl1=ntortyp+1
6769       endif
6770 cd      write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
6771 cd      write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
6772 cd     & ' itl',itl,' itl1',itl1
6773 #ifdef MOMENT
6774       if (imat.eq.1) then
6775         s1=dip(3,jj,i)*dip(3,kk,k)
6776       else
6777         s1=dip(2,jj,j)*dip(2,kk,l)
6778       endif
6779 #endif
6780       call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
6781       s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6782       if (j.eq.l+1) then
6783         call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
6784         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6785       else
6786         call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
6787         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6788       endif
6789       call transpose2(EUg(1,1,k),auxmat(1,1))
6790       call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
6791       vv(1)=pizda(1,1)-pizda(2,2)
6792       vv(2)=pizda(2,1)+pizda(1,2)
6793       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6794 cd      write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6795 #ifdef MOMENT
6796       eello6_graph4=-(s1+s2+s3+s4)
6797 #else
6798       eello6_graph4=-(s2+s3+s4)
6799 #endif
6800       if (.not. calc_grad) return
6801 C Derivatives in gamma(i-1)
6802       if (i.gt.1) then
6803 #ifdef MOMENT
6804         if (imat.eq.1) then
6805           s1=dipderg(2,jj,i)*dip(3,kk,k)
6806         else
6807           s1=dipderg(4,jj,j)*dip(2,kk,l)
6808         endif
6809 #endif
6810         s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6811         if (j.eq.l+1) then
6812           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
6813           s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6814         else
6815           call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
6816           s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6817         endif
6818         s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6819         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6820 cd          write (2,*) 'turn6 derivatives'
6821 #ifdef MOMENT
6822           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
6823 #else
6824           gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
6825 #endif
6826         else
6827 #ifdef MOMENT
6828           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6829 #else
6830           g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6831 #endif
6832         endif
6833       endif
6834 C Derivatives in gamma(k-1)
6835 #ifdef MOMENT
6836       if (imat.eq.1) then
6837         s1=dip(3,jj,i)*dipderg(2,kk,k)
6838       else
6839         s1=dip(2,jj,j)*dipderg(4,kk,l)
6840       endif
6841 #endif
6842       call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
6843       s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
6844       if (j.eq.l+1) then
6845         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
6846         s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6847       else
6848         call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
6849         s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6850       endif
6851       call transpose2(EUgder(1,1,k),auxmat1(1,1))
6852       call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
6853       vv(1)=pizda(1,1)-pizda(2,2)
6854       vv(2)=pizda(2,1)+pizda(1,2)
6855       s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6856       if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6857 #ifdef MOMENT
6858         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
6859 #else
6860         gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
6861 #endif
6862       else
6863 #ifdef MOMENT
6864         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6865 #else
6866         g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6867 #endif
6868       endif
6869 C Derivatives in gamma(j-1) or gamma(l-1)
6870       if (l.eq.j+1 .and. l.gt.1) then
6871         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6872         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6873         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6874         vv(1)=pizda(1,1)-pizda(2,2)
6875         vv(2)=pizda(2,1)+pizda(1,2)
6876         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6877         g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6878       else if (j.gt.1) then
6879         call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6880         s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6881         call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6882         vv(1)=pizda(1,1)-pizda(2,2)
6883         vv(2)=pizda(2,1)+pizda(1,2)
6884         s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6885         if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6886           gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
6887         else
6888           g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
6889         endif
6890       endif
6891 C Cartesian derivatives.
6892       do iii=1,2
6893         do kkk=1,5
6894           do lll=1,3
6895 #ifdef MOMENT
6896             if (iii.eq.1) then
6897               if (imat.eq.1) then
6898                 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
6899               else
6900                 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
6901               endif
6902             else
6903               if (imat.eq.1) then
6904                 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
6905               else
6906                 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
6907               endif
6908             endif
6909 #endif
6910             call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
6911      &        auxvec(1))
6912             s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6913             if (j.eq.l+1) then
6914               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6915      &          b1(1,itj1),auxvec(1))
6916               s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
6917             else
6918               call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6919      &          b1(1,itl1),auxvec(1))
6920               s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
6921             endif
6922             call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6923      &        pizda(1,1))
6924             vv(1)=pizda(1,1)-pizda(2,2)
6925             vv(2)=pizda(2,1)+pizda(1,2)
6926             s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6927             if (swap) then
6928               if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6929 #ifdef MOMENT
6930                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6931      &             -(s1+s2+s4)
6932 #else
6933                 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6934      &             -(s2+s4)
6935 #endif
6936                 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
6937               else
6938 #ifdef MOMENT
6939                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
6940 #else
6941                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
6942 #endif
6943                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6944               endif
6945             else
6946 #ifdef MOMENT
6947               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6948 #else
6949               derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6950 #endif
6951               if (l.eq.j+1) then
6952                 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6953               else
6954                 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6955               endif
6956             endif
6957           enddo
6958         enddo
6959       enddo
6960       return
6961       end
6962 c----------------------------------------------------------------------------
6963       double precision function eello_turn6(i,jj,kk)
6964       implicit real*8 (a-h,o-z)
6965       include 'DIMENSIONS'
6966       include 'DIMENSIONS.ZSCOPT'
6967       include 'COMMON.IOUNITS'
6968       include 'COMMON.CHAIN'
6969       include 'COMMON.DERIV'
6970       include 'COMMON.INTERACT'
6971       include 'COMMON.CONTACTS'
6972       include 'COMMON.TORSION'
6973       include 'COMMON.VAR'
6974       include 'COMMON.GEO'
6975       double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
6976      &  atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
6977      &  ggg1(3),ggg2(3)
6978       double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
6979      &  atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
6980 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
6981 C           the respective energy moment and not to the cluster cumulant.
6982       eello_turn6=0.0d0
6983       j=i+4
6984       k=i+1
6985       l=i+3
6986       iti=itortyp(itype(i))
6987       itk=itortyp(itype(k))
6988       itk1=itortyp(itype(k+1))
6989       itl=itortyp(itype(l))
6990       itj=itortyp(itype(j))
6991 cd      write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
6992 cd      write (2,*) 'i',i,' k',k,' j',j,' l',l
6993 cd      if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6994 cd        eello6=0.0d0
6995 cd        return
6996 cd      endif
6997 cd      write (iout,*)
6998 cd     &   'EELLO6: Contacts have occurred for peptide groups',i,j,
6999 cd     &   ' and',k,l
7000 cd      call checkint_turn6(i,jj,kk,eel_turn6_num)
7001       do iii=1,2
7002         do kkk=1,5
7003           do lll=1,3
7004             derx_turn(lll,kkk,iii)=0.0d0
7005           enddo
7006         enddo
7007       enddo
7008 cd      eij=1.0d0
7009 cd      ekl=1.0d0
7010 cd      ekont=1.0d0
7011       eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7012 cd      eello6_5=0.0d0
7013 cd      write (2,*) 'eello6_5',eello6_5
7014 #ifdef MOMENT
7015       call transpose2(AEA(1,1,1),auxmat(1,1))
7016       call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
7017       ss1=scalar2(Ub2(1,i+2),b1(1,itl))
7018       s1 = (auxmat(1,1)+auxmat(2,2))*ss1
7019 #else
7020       s1 = 0.0d0
7021 #endif
7022       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7023       call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
7024       s2 = scalar2(b1(1,itk),vtemp1(1))
7025 #ifdef MOMENT
7026       call transpose2(AEA(1,1,2),atemp(1,1))
7027       call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
7028       call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
7029       s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7030 #else
7031       s8=0.0d0
7032 #endif
7033       call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
7034       call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
7035       s12 = scalar2(Ub2(1,i+2),vtemp3(1))
7036 #ifdef MOMENT
7037       call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
7038       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
7039       call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
7040       call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
7041       ss13 = scalar2(b1(1,itk),vtemp4(1))
7042       s13 = (gtemp(1,1)+gtemp(2,2))*ss13
7043 #else
7044       s13=0.0d0
7045 #endif
7046 c      write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
7047 c      s1=0.0d0
7048 c      s2=0.0d0
7049 c      s8=0.0d0
7050 c      s12=0.0d0
7051 c      s13=0.0d0
7052       eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
7053       if (calc_grad) then
7054 C Derivatives in gamma(i+2)
7055 #ifdef MOMENT
7056       call transpose2(AEA(1,1,1),auxmatd(1,1))
7057       call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7058       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7059       call transpose2(AEAderg(1,1,2),atempd(1,1))
7060       call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7061       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7062 #else
7063       s8d=0.0d0
7064 #endif
7065       call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
7066       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7067       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7068 c      s1d=0.0d0
7069 c      s2d=0.0d0
7070 c      s8d=0.0d0
7071 c      s12d=0.0d0
7072 c      s13d=0.0d0
7073       gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
7074 C Derivatives in gamma(i+3)
7075 #ifdef MOMENT
7076       call transpose2(AEA(1,1,1),auxmatd(1,1))
7077       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7078       ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
7079       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
7080 #else
7081       s1d=0.0d0
7082 #endif
7083       call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
7084       call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
7085       s2d = scalar2(b1(1,itk),vtemp1d(1))
7086 #ifdef MOMENT
7087       call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
7088       s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
7089 #endif
7090       s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
7091 #ifdef MOMENT
7092       call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
7093       call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7094       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7095 #else
7096       s13d=0.0d0
7097 #endif
7098 c      s1d=0.0d0
7099 c      s2d=0.0d0
7100 c      s8d=0.0d0
7101 c      s12d=0.0d0
7102 c      s13d=0.0d0
7103 #ifdef MOMENT
7104       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7105      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7106 #else
7107       gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7108      &               -0.5d0*ekont*(s2d+s12d)
7109 #endif
7110 C Derivatives in gamma(i+4)
7111       call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
7112       call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7113       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7114 #ifdef MOMENT
7115       call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
7116       call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
7117       s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7118 #else
7119       s13d = 0.0d0
7120 #endif
7121 c      s1d=0.0d0
7122 c      s2d=0.0d0
7123 c      s8d=0.0d0
7124 C      s12d=0.0d0
7125 c      s13d=0.0d0
7126 #ifdef MOMENT
7127       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
7128 #else
7129       gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
7130 #endif
7131 C Derivatives in gamma(i+5)
7132 #ifdef MOMENT
7133       call transpose2(AEAderg(1,1,1),auxmatd(1,1))
7134       call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7135       s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7136 #else
7137       s1d = 0.0d0
7138 #endif
7139       call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
7140       call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
7141       s2d = scalar2(b1(1,itk),vtemp1d(1))
7142 #ifdef MOMENT
7143       call transpose2(AEA(1,1,2),atempd(1,1))
7144       call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
7145       s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7146 #else
7147       s8d = 0.0d0
7148 #endif
7149       call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
7150       s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7151 #ifdef MOMENT
7152       call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
7153       ss13d = scalar2(b1(1,itk),vtemp4d(1))
7154       s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7155 #else
7156       s13d = 0.0d0
7157 #endif
7158 c      s1d=0.0d0
7159 c      s2d=0.0d0
7160 c      s8d=0.0d0
7161 c      s12d=0.0d0
7162 c      s13d=0.0d0
7163 #ifdef MOMENT
7164       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7165      &               -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7166 #else
7167       gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7168      &               -0.5d0*ekont*(s2d+s12d)
7169 #endif
7170 C Cartesian derivatives
7171       do iii=1,2
7172         do kkk=1,5
7173           do lll=1,3
7174 #ifdef MOMENT
7175             call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
7176             call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7177             s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7178 #else
7179             s1d = 0.0d0
7180 #endif
7181             call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7182             call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
7183      &          vtemp1d(1))
7184             s2d = scalar2(b1(1,itk),vtemp1d(1))
7185 #ifdef MOMENT
7186             call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
7187             call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7188             s8d = -(atempd(1,1)+atempd(2,2))*
7189      &           scalar2(cc(1,1,itl),vtemp2(1))
7190 #else
7191             s8d = 0.0d0
7192 #endif
7193             call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
7194      &           auxmatd(1,1))
7195             call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7196             s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7197 c      s1d=0.0d0
7198 c      s2d=0.0d0
7199 c      s8d=0.0d0
7200 c      s12d=0.0d0
7201 c      s13d=0.0d0
7202 #ifdef MOMENT
7203             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7204      &        - 0.5d0*(s1d+s2d)
7205 #else
7206             derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7207      &        - 0.5d0*s2d
7208 #endif
7209 #ifdef MOMENT
7210             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7211      &        - 0.5d0*(s8d+s12d)
7212 #else
7213             derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7214      &        - 0.5d0*s12d
7215 #endif
7216           enddo
7217         enddo
7218       enddo
7219 #ifdef MOMENT
7220       do kkk=1,5
7221         do lll=1,3
7222           call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
7223      &      achuj_tempd(1,1))
7224           call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
7225           call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7226           s13d=(gtempd(1,1)+gtempd(2,2))*ss13
7227           derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
7228           call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
7229      &      vtemp4d(1))
7230           ss13d = scalar2(b1(1,itk),vtemp4d(1))
7231           s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7232           derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
7233         enddo
7234       enddo
7235 #endif
7236 cd      write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
7237 cd     &  16*eel_turn6_num
7238 cd      goto 1112
7239       if (j.lt.nres-1) then
7240         j1=j+1
7241         j2=j-1
7242       else
7243         j1=j-1
7244         j2=j-2
7245       endif
7246       if (l.lt.nres-1) then
7247         l1=l+1
7248         l2=l-1
7249       else
7250         l1=l-1
7251         l2=l-2
7252       endif
7253       do ll=1,3
7254         ggg1(ll)=eel_turn6*g_contij(ll,1)
7255         ggg2(ll)=eel_turn6*g_contij(ll,2)
7256         ghalf=0.5d0*ggg1(ll)
7257 cd        ghalf=0.0d0
7258         gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
7259      &    +ekont*derx_turn(ll,2,1)
7260         gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
7261         gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
7262      &    +ekont*derx_turn(ll,4,1)
7263         gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
7264         ghalf=0.5d0*ggg2(ll)
7265 cd        ghalf=0.0d0
7266         gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
7267      &    +ekont*derx_turn(ll,2,2)
7268         gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
7269         gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
7270      &    +ekont*derx_turn(ll,4,2)
7271         gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
7272       enddo
7273 cd      goto 1112
7274       do m=i+1,j-1
7275         do ll=1,3
7276           gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
7277         enddo
7278       enddo
7279       do m=k+1,l-1
7280         do ll=1,3
7281           gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
7282         enddo
7283       enddo
7284 1112  continue
7285       do m=i+2,j2
7286         do ll=1,3
7287           gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
7288         enddo
7289       enddo
7290       do m=k+2,l2
7291         do ll=1,3
7292           gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
7293         enddo
7294       enddo
7295 cd      do iii=1,nres-3
7296 cd        write (2,*) iii,g_corr6_loc(iii)
7297 cd      enddo
7298       endif
7299       eello_turn6=ekont*eel_turn6
7300 cd      write (2,*) 'ekont',ekont
7301 cd      write (2,*) 'eel_turn6',ekont*eel_turn6
7302       return
7303       end
7304 crc-------------------------------------------------
7305       SUBROUTINE MATVEC2(A1,V1,V2)
7306       implicit real*8 (a-h,o-z)
7307       include 'DIMENSIONS'
7308       DIMENSION A1(2,2),V1(2),V2(2)
7309 c      DO 1 I=1,2
7310 c        VI=0.0
7311 c        DO 3 K=1,2
7312 c    3     VI=VI+A1(I,K)*V1(K)
7313 c        Vaux(I)=VI
7314 c    1 CONTINUE
7315
7316       vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
7317       vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
7318
7319       v2(1)=vaux1
7320       v2(2)=vaux2
7321       END
7322 C---------------------------------------
7323       SUBROUTINE MATMAT2(A1,A2,A3)
7324       implicit real*8 (a-h,o-z)
7325       include 'DIMENSIONS'
7326       DIMENSION A1(2,2),A2(2,2),A3(2,2)
7327 c      DIMENSION AI3(2,2)
7328 c        DO  J=1,2
7329 c          A3IJ=0.0
7330 c          DO K=1,2
7331 c           A3IJ=A3IJ+A1(I,K)*A2(K,J)
7332 c          enddo
7333 c          A3(I,J)=A3IJ
7334 c       enddo
7335 c      enddo
7336
7337       ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
7338       ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
7339       ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
7340       ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
7341
7342       A3(1,1)=AI3_11
7343       A3(2,1)=AI3_21
7344       A3(1,2)=AI3_12
7345       A3(2,2)=AI3_22
7346       END
7347
7348 c-------------------------------------------------------------------------
7349       double precision function scalar2(u,v)
7350       implicit none
7351       double precision u(2),v(2)
7352       double precision sc
7353       integer i
7354       scalar2=u(1)*v(1)+u(2)*v(2)
7355       return
7356       end
7357
7358 C-----------------------------------------------------------------------------
7359
7360       subroutine transpose2(a,at)
7361       implicit none
7362       double precision a(2,2),at(2,2)
7363       at(1,1)=a(1,1)
7364       at(1,2)=a(2,1)
7365       at(2,1)=a(1,2)
7366       at(2,2)=a(2,2)
7367       return
7368       end
7369 c--------------------------------------------------------------------------
7370       subroutine transpose(n,a,at)
7371       implicit none
7372       integer n,i,j
7373       double precision a(n,n),at(n,n)
7374       do i=1,n
7375         do j=1,n
7376           at(j,i)=a(i,j)
7377         enddo
7378       enddo
7379       return
7380       end
7381 C---------------------------------------------------------------------------
7382       subroutine prodmat3(a1,a2,kk,transp,prod)
7383       implicit none
7384       integer i,j
7385       double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
7386       logical transp
7387 crc      double precision auxmat(2,2),prod_(2,2)
7388
7389       if (transp) then
7390 crc        call transpose2(kk(1,1),auxmat(1,1))
7391 crc        call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
7392 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7393
7394            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
7395      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
7396            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
7397      & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
7398            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
7399      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
7400            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
7401      & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
7402
7403       else
7404 crc        call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
7405 crc        call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7406
7407            prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
7408      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
7409            prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
7410      &  +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
7411            prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
7412      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
7413            prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
7414      &  +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
7415
7416       endif
7417 c      call transpose2(a2(1,1),a2t(1,1))
7418
7419 crc      print *,transp
7420 crc      print *,((prod_(i,j),i=1,2),j=1,2)
7421 crc      print *,((prod(i,j),i=1,2),j=1,2)
7422
7423       return
7424       end
7425 C-----------------------------------------------------------------------------
7426       double precision function scalar(u,v)
7427       implicit none
7428       double precision u(3),v(3)
7429       double precision sc
7430       integer i
7431       sc=0.0d0
7432       do i=1,3
7433         sc=sc+u(i)*v(i)
7434       enddo
7435       scalar=sc
7436       return
7437       end
7438