--- /dev/null
+ subroutine etotal(energia,fact)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+
+#ifndef ISNAN
+ external proc_proc
+#endif
+#ifdef WINPGI
+cMS$ATTRIBUTES C :: proc_proc
+#endif
+
+ include 'COMMON.IOUNITS'
+ double precision energia(0:max_ene),energia1(0:max_ene+1)
+#ifdef MPL
+ include 'COMMON.INFO'
+ external d_vadd
+ integer ready
+#endif
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.SHIELD'
+ include 'COMMON.CONTROL'
+ double precision fact(6)
+cd write(iout, '(a,i2)')'Calling etotal ipot=',ipot
+cd print *,'nnt=',nnt,' nct=',nct
+C
+C Compute the side-chain and electrostatic interaction energy
+C
+ goto (101,102,103,104,105) ipot
+C Lennard-Jones potential.
+ 101 call elj(evdw,evdw_t)
+cd print '(a)','Exit ELJ'
+ goto 106
+C Lennard-Jones-Kihara potential (shifted).
+ 102 call eljk(evdw,evdw_t)
+ goto 106
+C Berne-Pechukas potential (dilated LJ, angular dependence).
+ 103 call ebp(evdw,evdw_t)
+ goto 106
+C Gay-Berne potential (shifted LJ, angular dependence).
+ 104 call egb(evdw,evdw_t)
+ goto 106
+C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
+ 105 call egbv(evdw,evdw_t)
+C
+C Calculate electrostatic (H-bonding) energy of the main chain.
+C
+ 106 continue
+C write(iout,*) "shield_mode",shield_mode,ethetacnstr
+ if (shield_mode.eq.1) then
+ call set_shield_fac
+ else if (shield_mode.eq.2) then
+ call set_shield_fac2
+ endif
+ call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
+C
+C Calculate excluded-volume interaction energy between peptide groups
+C and side chains.
+C
+ call escp(evdw2,evdw2_14)
+c
+c Calculate the bond-stretching energy
+c
+ call ebond(estr)
+c write (iout,*) "estr",estr
+C
+C Calculate the disulfide-bridge and other energy and the contributions
+C from other distance constraints.
+cd print *,'Calling EHPB'
+ call edis(ehpb)
+cd print *,'EHPB exitted succesfully.'
+C
+C Calculate the virtual-bond-angle energy.
+C
+ call ebend(ebe,ethetacnstr)
+cd print *,'Bend energy finished.'
+C
+C Calculate the SC local energy.
+C
+ call esc(escloc)
+cd print *,'SCLOC energy finished.'
+C
+C Calculate the virtual-bond torsional energy.
+C
+cd print *,'nterm=',nterm
+ call etor(etors,edihcnstr,fact(1))
+C
+C 6/23/01 Calculate double-torsional energy
+C
+ call etor_d(etors_d,fact(2))
+C
+C 21/5/07 Calculate local sicdechain correlation energy
+C
+ call eback_sc_corr(esccor)
+
+ if (wliptran.gt.0) then
+ call Eliptransfer(eliptran)
+ endif
+
+C
+C 12/1/95 Multi-body terms
+C
+ n_corr=0
+ n_corr1=0
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
+ & .or. wturn6.gt.0.0d0) then
+c print *,"calling multibody_eello"
+ call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
+c write (*,*) 'n_corr=',n_corr,' n_corr1=',n_corr1
+c print *,ecorr,ecorr5,ecorr6,eturn6
+ else
+ ecorr=0.0d0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+ eturn6=0.0d0
+ endif
+ if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
+ call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
+ endif
+ write (iout,*) "ft(6)",fact(6),wliptran,eliptran
+#ifdef SPLITELE
+ if (shield_mode.gt.0) then
+ etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2
+ & +welec*fact(1)*ees
+ & +fact(1)*wvdwpp*evdw1
+ & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
+ & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
+ & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
+ & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
+ & +wliptran*eliptran
+ else
+ etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
+ & +wvdwpp*evdw1
+ & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
+ & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
+ & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
+ & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
+ & +wliptran*eliptran
+ endif
+#else
+ if (shield_mode.gt.0) then
+ etot=fact(1)wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2
+ & +welec*fact(1)*(ees+evdw1)
+ & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
+ & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
+ & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
+ & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
+ & +wliptran*eliptran
+ else
+ etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
+ & +welec*fact(1)*(ees+evdw1)
+ & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
+ & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
+ & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
+ & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
+ & +wliptran*eliptran
+ endif
+#endif
+
+ energia(0)=etot
+ energia(1)=evdw
+#ifdef SCP14
+ energia(2)=evdw2-evdw2_14
+ energia(17)=evdw2_14
+#else
+ energia(2)=evdw2
+ energia(17)=0.0d0
+#endif
+#ifdef SPLITELE
+ energia(3)=ees
+ energia(16)=evdw1
+#else
+ energia(3)=ees+evdw1
+ energia(16)=0.0d0
+#endif
+ energia(4)=ecorr
+ energia(5)=ecorr5
+ energia(6)=ecorr6
+ energia(7)=eel_loc
+ energia(8)=eello_turn3
+ energia(9)=eello_turn4
+ energia(10)=eturn6
+ energia(11)=ebe
+ energia(12)=escloc
+ energia(13)=etors
+ energia(14)=etors_d
+ energia(15)=ehpb
+ energia(18)=estr
+ energia(19)=esccor
+ energia(20)=edihcnstr
+ energia(21)=evdw_t
+ energia(24)=ethetacnstr
+ energia(22)=eliptran
+c detecting NaNQ
+#ifdef ISNAN
+#ifdef AIX
+ if (isnan(etot).ne.0) energia(0)=1.0d+99
+#else
+ if (isnan(etot)) energia(0)=1.0d+99
+#endif
+#else
+ i=0
+#ifdef WINPGI
+ idumm=proc_proc(etot,i)
+#else
+ call proc_proc(etot,i)
+#endif
+ if(i.eq.1)energia(0)=1.0d+99
+#endif
+#ifdef MPL
+c endif
+#endif
+ if (calc_grad) then
+C
+C Sum up the components of the Cartesian gradient.
+C
+#ifdef SPLITELE
+ do i=1,nct
+ do j=1,3
+ if (shield_mode.eq.0) then
+ gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
+ & welec*fact(1)*gelc(j,i)+wvdwpp*gvdwpp(j,i)+
+ & wbond*gradb(j,i)+
+ & wstrain*ghpbc(j,i)+
+ & wcorr*fact(3)*gradcorr(j,i)+
+ & wel_loc*fact(2)*gel_loc(j,i)+
+ & wturn3*fact(2)*gcorr3_turn(j,i)+
+ & wturn4*fact(3)*gcorr4_turn(j,i)+
+ & wcorr5*fact(4)*gradcorr5(j,i)+
+ & wcorr6*fact(5)*gradcorr6(j,i)+
+ & wturn6*fact(5)*gcorr6_turn(j,i)+
+ & wsccor*fact(2)*gsccorc(j,i)
+ & +wliptran*gliptranc(j,i)
+ gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*fact(2)*gsccorx(j,i)
+ & +wliptran*gliptranx(j,i)
+ else
+ gradc(j,i,icg)=fact(1)*wsc*gvdwc(j,i)
+ & +fact(1)*wscp*gvdwc_scp(j,i)+
+ & welec*fact(1)*gelc(j,i)+fact(1)*wvdwpp*gvdwpp(j,i)+
+ & wbond*gradb(j,i)+
+ & wstrain*ghpbc(j,i)+
+ & wcorr*fact(3)*gradcorr(j,i)+
+ & wel_loc*fact(2)*gel_loc(j,i)+
+ & wturn3*fact(2)*gcorr3_turn(j,i)+
+ & wturn4*fact(3)*gcorr4_turn(j,i)+
+ & wcorr5*fact(4)*gradcorr5(j,i)+
+ & wcorr6*fact(5)*gradcorr6(j,i)+
+ & wturn6*fact(5)*gcorr6_turn(j,i)+
+ & wsccor*fact(2)*gsccorc(j,i)
+ & +wliptran*gliptranc(j,i)
+ & +welec*gshieldc(j,i)
+ & +welec*gshieldc_loc(j,i)
+ & +wcorr*gshieldc_ec(j,i)
+ & +wcorr*gshieldc_loc_ec(j,i)
+ & +wturn3*gshieldc_t3(j,i)
+ & +wturn3*gshieldc_loc_t3(j,i)
+ & +wturn4*gshieldc_t4(j,i)
+ & +wturn4*gshieldc_loc_t4(j,i)
+ & +wel_loc*gshieldc_ll(j,i)
+ & +wel_loc*gshieldc_loc_ll(j,i)
+
+ gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)
+ & +fact(1)*wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*fact(2)*gsccorx(j,i)
+ & +wliptran*gliptranx(j,i)
+ & +welec*gshieldx(j,i)
+ & +wcorr*gshieldx_ec(j,i)
+ & +wturn3*gshieldx_t3(j,i)
+ & +wturn4*gshieldx_t4(j,i)
+ & +wel_loc*gshieldx_ll(j,i)
+
+
+ endif
+ enddo
+#else
+ do i=1,nct
+ do j=1,3
+ if (shield_mode.eq.0) then
+ gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
+ & welec*fact(1)*gelc(j,i)+wstrain*ghpbc(j,i)+
+ & wbond*gradb(j,i)+
+ & wcorr*fact(3)*gradcorr(j,i)+
+ & wel_loc*fact(2)*gel_loc(j,i)+
+ & wturn3*fact(2)*gcorr3_turn(j,i)+
+ & wturn4*fact(3)*gcorr4_turn(j,i)+
+ & wcorr5*fact(4)*gradcorr5(j,i)+
+ & wcorr6*fact(5)*gradcorr6(j,i)+
+ & wturn6*fact(5)*gcorr6_turn(j,i)+
+ & wsccor*fact(2)*gsccorc(j,i)
+ & +wliptran*gliptranc(j,i)
+ gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*fact(1)*gsccorx(j,i)
+ & +wliptran*gliptranx(j,i)
+ else
+ gradc(j,i,icg)=fact(1)*wsc*gvdwc(j,i)+
+ & fact(1)*wscp*gvdwc_scp(j,i)+
+ & welec*fact(1)*gelc(j,i)+wstrain*ghpbc(j,i)+
+ & wbond*gradb(j,i)+
+ & wcorr*fact(3)*gradcorr(j,i)+
+ & wel_loc*fact(2)*gel_loc(j,i)+
+ & wturn3*fact(2)*gcorr3_turn(j,i)+
+ & wturn4*fact(3)*gcorr4_turn(j,i)+
+ & wcorr5*fact(4)*gradcorr5(j,i)+
+ & wcorr6*fact(5)*gradcorr6(j,i)+
+ & wturn6*fact(5)*gcorr6_turn(j,i)+
+ & wsccor*fact(2)*gsccorc(j,i)
+ & +wliptran*gliptranc(j,i)
+ gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)+
+ & fact(1)*wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*fact(1)*gsccorx(j,i)
+ & +wliptran*gliptranx(j,i)
+ endif
+ enddo
+#endif
+ enddo
+
+
+ do i=1,nres-3
+ gloc(i,icg)=gloc(i,icg)+wcorr*fact(3)*gcorr_loc(i)
+ & +wcorr5*fact(4)*g_corr5_loc(i)
+ & +wcorr6*fact(5)*g_corr6_loc(i)
+ & +wturn4*fact(3)*gel_loc_turn4(i)
+ & +wturn3*fact(2)*gel_loc_turn3(i)
+ & +wturn6*fact(5)*gel_loc_turn6(i)
+ & +wel_loc*fact(2)*gel_loc_loc(i)
+c & +wsccor*fact(1)*gsccor_loc(i)
+c ROZNICA Z WHAMem
+ enddo
+ endif
+ if (dyn_ss) call dyn_set_nss
+ return
+ end
+C------------------------------------------------------------------------
+ subroutine enerprint(energia,fact)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ double precision energia(0:max_ene),fact(6)
+ etot=energia(0)
+ evdw=energia(1)+fact(6)*energia(21)
+#ifdef SCP14
+ evdw2=energia(2)+energia(17)
+#else
+ evdw2=energia(2)
+#endif
+ ees=energia(3)
+#ifdef SPLITELE
+ evdw1=energia(16)
+#endif
+ ecorr=energia(4)
+ ecorr5=energia(5)
+ ecorr6=energia(6)
+ eel_loc=energia(7)
+ eello_turn3=energia(8)
+ eello_turn4=energia(9)
+ eello_turn6=energia(10)
+ ebe=energia(11)
+ escloc=energia(12)
+ etors=energia(13)
+ etors_d=energia(14)
+ ehpb=energia(15)
+ esccor=energia(19)
+ edihcnstr=energia(20)
+ estr=energia(18)
+ ethetacnstr=energia(24)
+#ifdef SPLITELE
+ write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1,
+ & wvdwpp,
+ & estr,wbond,ebe,wang,escloc,wscloc,etors,wtor*fact(1),
+ & etors_d,wtor_d*fact(2),ehpb,wstrain,
+ & ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5),
+ & eel_loc,wel_loc*fact(2),eello_turn3,wturn3*fact(2),
+ & eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
+ & esccor,wsccor*fact(1),edihcnstr,ethetacnstr,ebr*nss,etot
+ 10 format (/'Virtual-chain energies:'//
+ & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
+ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
+ & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p elec)'/
+ & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
+ & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
+ & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
+ & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
+ & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
+ & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
+ & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
+ & ' (SS bridges & dist. cnstr.)'/
+ & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
+ & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
+ & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
+ & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
+ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+ & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
+ & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/
+ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
+ & 'ETOT= ',1pE16.6,' (total)')
+#else
+ write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),estr,wbond,
+ & ebe,wang,escloc,wscloc,etors,wtor*fact(1),etors_d,wtor_d*fact2,
+ & ehpb,wstrain,ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),
+ & ecorr6,wcorr6*fact(5),eel_loc,wel_loc*fact(2),
+ & eello_turn3,wturn3*fact(2),eello_turn4,wturn4*fact(3),
+ & eello_turn6,wturn6*fact(5),esccor*fact(1),wsccor,
+ & edihcnstr,ethetacnstr,ebr*nss,etot
+ 10 format (/'Virtual-chain energies:'//
+ & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
+ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
+ & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
+ & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
+ & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
+ & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
+ & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
+ & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
+ & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
+ & ' (SS bridges & dist. cnstr.)'/
+ & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
+ & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
+ & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
+ & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
+ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+ & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
+ & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/
+ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
+ & 'ETOT= ',1pE16.6,' (total)')
+#endif
+ return
+ end
+C-----------------------------------------------------------------------
+ subroutine elj(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the LJ potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include "DIMENSIONS.COMPAR"
+ parameter (accur=1.0d-10)
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.TORSION'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTACTS'
+ dimension gg(3)
+ integer icant
+ external icant
+cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
+c ROZNICA DODANE Z WHAM
+c do i=1,210
+c do j=1,2
+c eneps_temp(j,i)=0.0d0
+c enddo
+c enddo
+cROZNICA
+
+ evdw=0.0D0
+ evdw_t=0.0d0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+C Change 12/1/95
+ num_conti=0
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
+cd & 'iend=',iend(i,iint)
+ do j=istart(i,iint),iend(i,iint)
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+C Change 12/1/95 to calculate four-body interactions
+ rij=xj*xj+yj*yj+zj*zj
+ rrij=1.0D0/rij
+c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
+ eps0ij=eps(itypi,itypj)
+ fac=rrij**expon2
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=e1+e2
+ ij=icant(itypi,itypj)
+c ROZNICA z WHAM
+c eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij)
+c eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij
+c
+
+cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
+cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
+cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
+cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
+ if (bb.gt.0.0d0) then
+ evdw=evdw+evdwij
+ else
+ evdw_t=evdw_t+evdwij
+ endif
+ if (calc_grad) then
+C
+C Calculate the components of the gradient in DC and X
+C
+ fac=-rrij*(e1+evdwij)
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ enddo
+ do k=i,j-1
+ do l=1,3
+ gvdwc(l,k)=gvdwc(l,k)+gg(l)
+ enddo
+ enddo
+ endif
+C
+C 12/1/95, revised on 5/20/97
+C
+C Calculate the contact function. The ith column of the array JCONT will
+C contain the numbers of atoms that make contacts with the atom I (of numbers
+C greater than I). The arrays FACONT and GACONT will contain the values of
+C the contact function and its derivative.
+C
+C Uncomment next line, if the correlation interactions include EVDW explicitly.
+c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
+C Uncomment next line, if the correlation interactions are contact function only
+ if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
+ rij=dsqrt(rij)
+ sigij=sigma(itypi,itypj)
+ r0ij=rs0(itypi,itypj)
+C
+C Check whether the SC's are not too far to make a contact.
+C
+ rcut=1.5d0*r0ij
+ call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
+C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
+C
+ if (fcont.gt.0.0D0) then
+C If the SC-SC distance if close to sigma, apply spline.
+cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
+cAdam & fcont1,fprimcont1)
+cAdam fcont1=1.0d0-fcont1
+cAdam if (fcont1.gt.0.0d0) then
+cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
+cAdam fcont=fcont*fcont1
+cAdam endif
+C Uncomment following 4 lines to have the geometric average of the epsilon0's
+cga eps0ij=1.0d0/dsqrt(eps0ij)
+cga do k=1,3
+cga gg(k)=gg(k)*eps0ij
+cga enddo
+cga eps0ij=-evdwij*eps0ij
+C Uncomment for AL's type of SC correlation interactions.
+cadam eps0ij=-evdwij
+ num_conti=num_conti+1
+ jcont(num_conti,i)=j
+ facont(num_conti,i)=fcont*eps0ij
+ fprimcont=eps0ij*fprimcont/rij
+ fcont=expon*fcont
+cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
+cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
+cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
+C Uncomment following 3 lines for Skolnick's type of SC correlation.
+ gacont(1,num_conti,i)=-fprimcont*xj
+ gacont(2,num_conti,i)=-fprimcont*yj
+ gacont(3,num_conti,i)=-fprimcont*zj
+cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
+cd write (iout,'(2i3,3f10.5)')
+cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
+ endif
+ endif
+ enddo ! j
+ enddo ! iint
+C Change 12/1/95
+ num_cont(i)=num_conti
+ enddo ! i
+ if (calc_grad) then
+ do i=1,nct
+ do j=1,3
+ gvdwc(j,i)=expon*gvdwc(j,i)
+ gvdwx(j,i)=expon*gvdwx(j,i)
+ enddo
+ enddo
+ endif
+C******************************************************************************
+C
+C N O T E !!!
+C
+C To save time, the factor of EXPON has been extracted from ALL components
+C of GVDWC and GRADX. Remember to multiply them by this factor before further
+C use!
+C
+C******************************************************************************
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine eljk(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the LJK potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include "DIMENSIONS.COMPAR"
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ dimension gg(3)
+ logical scheck
+ integer icant
+ external icant
+c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ evdw_t=0.0d0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ fac_augm=rrij**expon
+ e_augm=augm(itypi,itypj)*fac_augm
+ r_inv_ij=dsqrt(rrij)
+ rij=1.0D0/r_inv_ij
+ r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
+ fac=r_shift_inv**expon
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=e_augm+e1+e2
+ ij=icant(itypi,itypj)
+cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
+cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
+cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
+cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
+cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
+ if (bb.gt.0.0d0) then
+ evdw=evdw+evdwij
+ else
+ evdw_t=evdw_t+evdwij
+ endif
+ if (calc_grad) then
+C
+C Calculate the components of the gradient in DC and X
+C
+ fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ enddo
+ do k=i,j-1
+ do l=1,3
+ gvdwc(l,k)=gvdwc(l,k)+gg(l)
+ enddo
+ enddo
+ endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ if (calc_grad) then
+ do i=1,nct
+ do j=1,3
+ gvdwc(j,i)=expon*gvdwc(j,i)
+ gvdwx(j,i)=expon*gvdwx(j,i)
+ enddo
+ enddo
+ endif
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine ebp(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Berne-Pechukas potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include "DIMENSIONS.COMPAR"
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ common /srutu/ icall
+c double precision rrsave(maxdim)
+ logical lprn
+ integer icant
+ external icant
+ evdw=0.0D0
+ evdw_t=0.0d0
+c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
+c if (icall.eq.0) then
+c lprn=.true.
+c else
+ lprn=.false.
+c endif
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=vbld_inv(i+nres)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ ind=ind+1
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ dscj_inv=vbld_inv(j+nres)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+cd if (icall.eq.0) then
+cd rrsave(ind)=rrij
+cd else
+cd rrij=rrsave(ind)
+cd endif
+ rij=dsqrt(rrij)
+C Calculate the angle-dependent terms of energy & contributions to derivatives.
+ call sc_angular
+C Calculate whole angle-dependent part of epsilon and contributions
+C to its derivatives
+ fac=(rrij*sigsq)**expon2
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+ evdwij=evdwij*eps2rt*eps3rt
+ ij=icant(itypi,itypj)
+ aux=eps1*eps2rt**2*eps3rt**2
+ if (bb.gt.0.0d0) then
+ evdw=evdw+evdwij
+ else
+ evdw_t=evdw_t+evdwij
+ endif
+ if (calc_grad) then
+ if (lprn) then
+ sigm=dabs(aa/bb)**(1.0D0/6.0D0)
+ epsi=bb**2/aa
+cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
+cd & restyp(itypi),i,restyp(itypj),j,
+cd & epsi,sigm,chi1,chi2,chip1,chip2,
+cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
+cd & om1,om2,om12,1.0D0/dsqrt(rrij),
+cd & evdwij
+ endif
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)
+ sigder=fac/sigsq
+ fac=rrij*fac
+C Calculate radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate the angular part of the gradient and sum add the contributions
+C to the appropriate components of the Cartesian gradient.
+ call sc_grad
+ endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+c stop
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine egb(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Gay-Berne potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include "DIMENSIONS.COMPAR"
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ include 'COMMON.SBRIDGE'
+ logical lprn
+ common /srutu/icall
+ integer icant
+ external icant
+ integer xshift,yshift,zshift
+ logical energy_dec /.false./
+c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ evdw_t=0.0d0
+ lprn=.false.
+c if (icall.gt.0) lprn=.true.
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
+ if ((zi.gt.bordlipbot)
+ &.and.(zi.lt.bordliptop)) then
+C the energy transfer exist
+ if (zi.lt.buflipbot) then
+C what fraction I am in
+ fracinbuf=1.0d0-
+ & ((zi-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslipi=sscalelip(fracinbuf)
+ ssgradlipi=-sscagradlip(fracinbuf)/lipbufthick
+ elseif (zi.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-zi)/lipbufthick)
+ sslipi=sscalelip(fracinbuf)
+ ssgradlipi=sscagradlip(fracinbuf)/lipbufthick
+ else
+ sslipi=1.0d0
+ ssgradlipi=0.0
+ endif
+ else
+ sslipi=0.0d0
+ ssgradlipi=0.0
+ endif
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=vbld_inv(i+nres)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+
+c write(iout,*) "PRZED ZWYKLE", evdwij
+ call dyn_ssbond_ene(i,j,evdwij)
+c write(iout,*) "PO ZWYKLE", evdwij
+
+ evdw=evdw+evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+ & 'evdw',i,j,evdwij,' ss'
+C triple bond artifac removal
+ do k=j+1,iend(i,iint)
+C search over all next residues
+ if (dyn_ss_mask(k)) then
+C check if they are cysteins
+C write(iout,*) 'k=',k
+
+c write(iout,*) "PRZED TRI", evdwij
+ evdwij_przed_tri=evdwij
+ call triple_ssbond_ene(i,j,k,evdwij)
+c if(evdwij_przed_tri.ne.evdwij) then
+c write (iout,*) "TRI:", evdwij, evdwij_przed_tri
+c endif
+
+c write(iout,*) "PO TRI", evdwij
+C call the energy function that removes the artifical triple disulfide
+C bond the soubroutine is located in ssMD.F
+ evdw=evdw+evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+ & 'evdw',i,j,evdwij,'tss'
+ endif!dyn_ss_mask(k)
+ enddo! k
+ ELSE
+ ind=ind+1
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ dscj_inv=vbld_inv(j+nres)
+ sig0ij=sigma(itypi,itypj)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ if ((zj.gt.bordlipbot)
+ &.and.(zj.lt.bordliptop)) then
+C the energy transfer exist
+ if (zj.lt.buflipbot) then
+C what fraction I am in
+ fracinbuf=1.0d0-
+ & ((zj-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslipj=sscalelip(fracinbuf)
+ ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick
+ elseif (zj.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick)
+ sslipj=sscalelip(fracinbuf)
+ ssgradlipj=sscagradlip(fracinbuf)/lipbufthick
+ else
+ sslipj=1.0d0
+ ssgradlipj=0.0
+ endif
+ else
+ sslipj=0.0d0
+ ssgradlipj=0.0
+ endif
+ aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+ bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+C write(iout,*) "czy jest 0", bb-bb_lip(itypi,itypj),
+C & bb-bb_aq(itypi,itypj)
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+c write (iout,*) i,j,xj,yj,zj
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+ sss=sscale((1.0d0/rij)/sigma(itypi,itypj))
+ sssgrad=sscagrad((1.0d0/rij)/sigma(itypi,itypj))
+ if (sss.le.0.0d0) cycle
+C Calculate angle-dependent terms of energy and contributions to their
+C derivatives.
+ call sc_angular
+ sigsq=1.0D0/sigsq
+ sig=sig0ij*dsqrt(sigsq)
+ rij_shift=1.0D0/rij-sig+sig0ij
+C I hate to put IF's in the loops, but here don't have another choice!!!!
+ if (rij_shift.le.0.0D0) then
+ evdw=1.0D20
+ return
+ endif
+ sigder=-sig*sigsq
+c---------------------------------------------------------------
+ rij_shift=1.0D0/rij_shift
+ fac=rij_shift**expon
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+ evdwij=evdwij*eps2rt*eps3rt
+ if (bb.gt.0) then
+ evdw=evdw+evdwij*sss
+ else
+ evdw_t=evdw_t+evdwij*sss
+ endif
+ ij=icant(itypi,itypj)
+ aux=eps1*eps2rt**2*eps3rt**2
+c write (iout,*) "i",i," j",j," itypi",itypi," itypj",itypj,
+c & " ij",ij," eneps",aux*e1/dabs(eps(itypi,itypj)),
+c & aux*e2/eps(itypi,itypj)
+c if (lprn) then
+ sigm=dabs(aa/bb)**(1.0D0/6.0D0)
+ epsi=bb**2/aa
+C#define DEBUG
+#ifdef DEBUG
+C write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+C & restyp(itypi),i,restyp(itypj),j,
+C & epsi,sigm,chi1,chi2,chip1,chip2,
+C & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
+C & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
+C & evdwij
+ write (iout,*) "pratial sum", evdw,evdw_t,e1,e2,fac,aa
+#endif
+C#undef DEBUG
+c endif
+ if (calc_grad) then
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)*rij_shift
+ sigder=fac*sigder
+ fac=rij*fac
+ fac=fac+evdwij/sss*sssgrad/sigma(itypi,itypj)*rij
+ gg_lipi(3)=eps1*(eps2rt*eps2rt)
+ &*(eps3rt*eps3rt)*sss/2.0d0*(faclip*faclip*
+ & (aa_lip(itypi,itypj)-aa_aq(itypi,itypj))
+ &+faclip*(bb_lip(itypi,itypj)-bb_aq(itypi,itypj)))
+ gg_lipj(3)=ssgradlipj*gg_lipi(3)
+ gg_lipi(3)=gg_lipi(3)*ssgradlipi
+C Calculate the radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate angular part of the gradient.
+ call sc_grad
+ endif
+ ENDIF ! dyn_ss
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine egbv(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Gay-Berne-Vorobjev potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include "DIMENSIONS.COMPAR"
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ common /srutu/ icall
+ logical lprn
+ integer icant
+ external icant
+ evdw=0.0D0
+ evdw_t=0.0d0
+c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ lprn=.false.
+c if (icall.gt.0) lprn=.true.
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=vbld_inv(i+nres)
+C returning the ith atom to box
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
+ if ((zi.gt.bordlipbot)
+ &.and.(zi.lt.bordliptop)) then
+C the energy transfer exist
+ if (zi.lt.buflipbot) then
+C what fraction I am in
+ fracinbuf=1.0d0-
+ & ((zi-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslipi=sscalelip(fracinbuf)
+ ssgradlipi=-sscagradlip(fracinbuf)/lipbufthick
+ elseif (zi.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-zi)/lipbufthick)
+ sslipi=sscalelip(fracinbuf)
+ ssgradlipi=sscagradlip(fracinbuf)/lipbufthick
+ else
+ sslipi=1.0d0
+ ssgradlipi=0.0
+ endif
+ else
+ sslipi=0.0d0
+ ssgradlipi=0.0
+ endif
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ ind=ind+1
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ dscj_inv=vbld_inv(j+nres)
+ sig0ij=sigma(itypi,itypj)
+ r0ij=r0(itypi,itypj)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+C returning jth atom to box
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ if ((zj.gt.bordlipbot)
+ &.and.(zj.lt.bordliptop)) then
+C the energy transfer exist
+ if (zj.lt.buflipbot) then
+C what fraction I am in
+ fracinbuf=1.0d0-
+ & ((zj-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslipj=sscalelip(fracinbuf)
+ ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick
+ elseif (zj.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick)
+ sslipj=sscalelip(fracinbuf)
+ ssgradlipj=sscagradlip(fracinbuf)/lipbufthick
+ else
+ sslipj=1.0d0
+ ssgradlipj=0.0
+ endif
+ else
+ sslipj=0.0d0
+ ssgradlipj=0.0
+ endif
+ aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+ bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+C write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj)
+C checking the distance
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+C finding the closest
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+C Calculate angle-dependent terms of energy and contributions to their
+C derivatives.
+ call sc_angular
+ sigsq=1.0D0/sigsq
+ sig=sig0ij*dsqrt(sigsq)
+ rij_shift=1.0D0/rij-sig+r0ij
+C I hate to put IF's in the loops, but here don't have another choice!!!!
+ if (rij_shift.le.0.0D0) then
+ evdw=1.0D20
+ return
+ endif
+ sigder=-sig*sigsq
+c---------------------------------------------------------------
+ rij_shift=1.0D0/rij_shift
+ fac=rij_shift**expon
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+ fac_augm=rrij**expon
+ e_augm=augm(itypi,itypj)*fac_augm
+ evdwij=evdwij*eps2rt*eps3rt
+ if (bb.gt.0.0d0) then
+ evdw=evdw+evdwij+e_augm
+ else
+ evdw_t=evdw_t+evdwij+e_augm
+ endif
+ ij=icant(itypi,itypj)
+ aux=eps1*eps2rt**2*eps3rt**2
+c if (lprn) then
+c sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+c epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+c write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+c & restyp(itypi),i,restyp(itypj),j,
+c & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
+c & chi1,chi2,chip1,chip2,
+c & eps1,eps2rt**2,eps3rt**2,
+c & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
+c & evdwij+e_augm
+c endif
+ if (calc_grad) then
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)*rij_shift
+ sigder=fac*sigder
+ fac=rij*fac-2*expon*rrij*e_augm
+C Calculate the radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate angular part of the gradient.
+ call sc_grad
+ endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine sc_angular
+C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
+C om12. Called by ebp, egb, and egbv.
+ implicit none
+ include 'COMMON.CALC'
+ erij(1)=xj*rij
+ erij(2)=yj*rij
+ erij(3)=zj*rij
+ om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
+ om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
+ om12=dxi*dxj+dyi*dyj+dzi*dzj
+ chiom12=chi12*om12
+C Calculate eps1(om12) and its derivative in om12
+ faceps1=1.0D0-om12*chiom12
+ faceps1_inv=1.0D0/faceps1
+ eps1=dsqrt(faceps1_inv)
+C Following variable is eps1*deps1/dom12
+ eps1_om12=faceps1_inv*chiom12
+C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
+C and om12.
+ om1om2=om1*om2
+ chiom1=chi1*om1
+ chiom2=chi2*om2
+ facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
+ sigsq=1.0D0-facsig*faceps1_inv
+ sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
+ sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
+ sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
+C Calculate eps2 and its derivatives in om1, om2, and om12.
+ chipom1=chip1*om1
+ chipom2=chip2*om2
+ chipom12=chip12*om12
+ facp=1.0D0-om12*chipom12
+ facp_inv=1.0D0/facp
+ facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
+C Following variable is the square root of eps2
+ eps2rt=1.0D0-facp1*facp_inv
+C Following three variables are the derivatives of the square root of eps
+C in om1, om2, and om12.
+ eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
+ eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
+ eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
+C Evaluate the "asymmetric" factor in the VDW constant, eps3
+ eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
+C Calculate whole angle-dependent part of epsilon and contributions
+C to its derivatives
+ return
+ end
+C----------------------------------------------------------------------------
+ subroutine sc_grad
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.CALC'
+ double precision dcosom1(3),dcosom2(3)
+ eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
+ eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
+ eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
+ & -2.0D0*alf12*eps3der+sigder*sigsq_om12
+ do k=1,3
+ dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
+ dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
+ enddo
+ do k=1,3
+ gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
+ enddo
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)+gg_lipi(k)
+ & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
+ & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)+gg_lipi(k)
+ & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
+ & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
+ enddo
+C
+C Calculate the components of the gradient in DC and X
+C
+ do k=i,j-1
+ do l=1,3
+ gvdwc(l,k)=gvdwc(l,k)+gg(l)+gg_lipi(l)
+ enddo
+ enddo
+ do l=1,3
+ gvdwc(l,j)=gvdwc(l,j)+gg_lipj(l)
+ enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine vec_and_deriv
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VECTORS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
+C Compute the local reference systems. For reference system (i), the
+C X-axis points from CA(i) to CA(i+1), the Y axis is in the
+C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
+ do i=1,nres-1
+c if (i.eq.nres-1 .or. itel(i+1).eq.0) then
+ if (i.eq.nres-1) then
+C Case of the last full residue
+C Compute the Z-axis
+ call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
+ costh=dcos(pi-theta(nres))
+ fac=1.0d0/dsqrt(1.0d0-costh*costh)
+ do k=1,3
+ uz(k,i)=fac*uz(k,i)
+ enddo
+ if (calc_grad) then
+C Compute the derivatives of uz
+ uzder(1,1,1)= 0.0d0
+ uzder(2,1,1)=-dc_norm(3,i-1)
+ uzder(3,1,1)= dc_norm(2,i-1)
+ uzder(1,2,1)= dc_norm(3,i-1)
+ uzder(2,2,1)= 0.0d0
+ uzder(3,2,1)=-dc_norm(1,i-1)
+ uzder(1,3,1)=-dc_norm(2,i-1)
+ uzder(2,3,1)= dc_norm(1,i-1)
+ uzder(3,3,1)= 0.0d0
+ uzder(1,1,2)= 0.0d0
+ uzder(2,1,2)= dc_norm(3,i)
+ uzder(3,1,2)=-dc_norm(2,i)
+ uzder(1,2,2)=-dc_norm(3,i)
+ uzder(2,2,2)= 0.0d0
+ uzder(3,2,2)= dc_norm(1,i)
+ uzder(1,3,2)= dc_norm(2,i)
+ uzder(2,3,2)=-dc_norm(1,i)
+ uzder(3,3,2)= 0.0d0
+ endif
+C Compute the Y-axis
+ facy=fac
+ do k=1,3
+ uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
+ enddo
+ if (calc_grad) then
+C Compute the derivatives of uy
+ do j=1,3
+ do k=1,3
+ uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
+ & -dc_norm(k,i)*dc_norm(j,i-1)
+ uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
+ enddo
+ uyder(j,j,1)=uyder(j,j,1)-costh
+ uyder(j,j,2)=1.0d0+uyder(j,j,2)
+ enddo
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=uyder(l,k,j)
+ uzgrad(l,k,j,i)=uzder(l,k,j)
+ enddo
+ enddo
+ enddo
+ call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
+ call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
+ call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
+ call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
+ endif
+ else
+C Other residues
+C Compute the Z-axis
+ call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
+ costh=dcos(pi-theta(i+2))
+ fac=1.0d0/dsqrt(1.0d0-costh*costh)
+ do k=1,3
+ uz(k,i)=fac*uz(k,i)
+ enddo
+ if (calc_grad) then
+C Compute the derivatives of uz
+ uzder(1,1,1)= 0.0d0
+ uzder(2,1,1)=-dc_norm(3,i+1)
+ uzder(3,1,1)= dc_norm(2,i+1)
+ uzder(1,2,1)= dc_norm(3,i+1)
+ uzder(2,2,1)= 0.0d0
+ uzder(3,2,1)=-dc_norm(1,i+1)
+ uzder(1,3,1)=-dc_norm(2,i+1)
+ uzder(2,3,1)= dc_norm(1,i+1)
+ uzder(3,3,1)= 0.0d0
+ uzder(1,1,2)= 0.0d0
+ uzder(2,1,2)= dc_norm(3,i)
+ uzder(3,1,2)=-dc_norm(2,i)
+ uzder(1,2,2)=-dc_norm(3,i)
+ uzder(2,2,2)= 0.0d0
+ uzder(3,2,2)= dc_norm(1,i)
+ uzder(1,3,2)= dc_norm(2,i)
+ uzder(2,3,2)=-dc_norm(1,i)
+ uzder(3,3,2)= 0.0d0
+ endif
+C Compute the Y-axis
+ facy=fac
+ do k=1,3
+ uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
+ enddo
+ if (calc_grad) then
+C Compute the derivatives of uy
+ do j=1,3
+ do k=1,3
+ uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
+ & -dc_norm(k,i)*dc_norm(j,i+1)
+ uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
+ enddo
+ uyder(j,j,1)=uyder(j,j,1)-costh
+ uyder(j,j,2)=1.0d0+uyder(j,j,2)
+ enddo
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=uyder(l,k,j)
+ uzgrad(l,k,j,i)=uzder(l,k,j)
+ enddo
+ enddo
+ enddo
+ call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
+ call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
+ call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
+ call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
+ endif
+ endif
+ enddo
+ if (calc_grad) then
+ do i=1,nres-1
+ vbld_inv_temp(1)=vbld_inv(i+1)
+ if (i.lt.nres-1) then
+ vbld_inv_temp(2)=vbld_inv(i+2)
+ else
+ vbld_inv_temp(2)=vbld_inv(i)
+ endif
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
+ uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ endif
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine vec_and_deriv_test
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VECTORS'
+ dimension uyder(3,3,2),uzder(3,3,2)
+C Compute the local reference systems. For reference system (i), the
+C X-axis points from CA(i) to CA(i+1), the Y axis is in the
+C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
+ do i=1,nres-1
+ if (i.eq.nres-1) then
+C Case of the last full residue
+C Compute the Z-axis
+ call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
+ costh=dcos(pi-theta(nres))
+ fac=1.0d0/dsqrt(1.0d0-costh*costh)
+c write (iout,*) 'fac',fac,
+c & 1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
+ fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
+ do k=1,3
+ uz(k,i)=fac*uz(k,i)
+ enddo
+C Compute the derivatives of uz
+ uzder(1,1,1)= 0.0d0
+ uzder(2,1,1)=-dc_norm(3,i-1)
+ uzder(3,1,1)= dc_norm(2,i-1)
+ uzder(1,2,1)= dc_norm(3,i-1)
+ uzder(2,2,1)= 0.0d0
+ uzder(3,2,1)=-dc_norm(1,i-1)
+ uzder(1,3,1)=-dc_norm(2,i-1)
+ uzder(2,3,1)= dc_norm(1,i-1)
+ uzder(3,3,1)= 0.0d0
+ uzder(1,1,2)= 0.0d0
+ uzder(2,1,2)= dc_norm(3,i)
+ uzder(3,1,2)=-dc_norm(2,i)
+ uzder(1,2,2)=-dc_norm(3,i)
+ uzder(2,2,2)= 0.0d0
+ uzder(3,2,2)= dc_norm(1,i)
+ uzder(1,3,2)= dc_norm(2,i)
+ uzder(2,3,2)=-dc_norm(1,i)
+ uzder(3,3,2)= 0.0d0
+C Compute the Y-axis
+ do k=1,3
+ uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
+ enddo
+ facy=fac
+ facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
+ & (scalar(dc_norm(1,i-1),dc_norm(1,i-1))**2-
+ & scalar(dc_norm(1,i),dc_norm(1,i-1))**2))
+ do k=1,3
+c uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
+ uy(k,i)=
+c & facy*(
+ & dc_norm(k,i-1)*scalar(dc_norm(1,i),dc_norm(1,i))
+ & -scalar(dc_norm(1,i),dc_norm(1,i-1))*dc_norm(k,i)
+c & )
+ enddo
+c write (iout,*) 'facy',facy,
+c & 1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
+ facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
+ do k=1,3
+ uy(k,i)=facy*uy(k,i)
+ enddo
+C Compute the derivatives of uy
+ do j=1,3
+ do k=1,3
+ uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
+ & -dc_norm(k,i)*dc_norm(j,i-1)
+ uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
+ enddo
+c uyder(j,j,1)=uyder(j,j,1)-costh
+c uyder(j,j,2)=1.0d0+uyder(j,j,2)
+ uyder(j,j,1)=uyder(j,j,1)
+ & -scalar(dc_norm(1,i),dc_norm(1,i-1))
+ uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
+ & +uyder(j,j,2)
+ enddo
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=uyder(l,k,j)
+ uzgrad(l,k,j,i)=uzder(l,k,j)
+ enddo
+ enddo
+ enddo
+ call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
+ call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
+ call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
+ call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
+ else
+C Other residues
+C Compute the Z-axis
+ call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
+ costh=dcos(pi-theta(i+2))
+ fac=1.0d0/dsqrt(1.0d0-costh*costh)
+ fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
+ do k=1,3
+ uz(k,i)=fac*uz(k,i)
+ enddo
+C Compute the derivatives of uz
+ uzder(1,1,1)= 0.0d0
+ uzder(2,1,1)=-dc_norm(3,i+1)
+ uzder(3,1,1)= dc_norm(2,i+1)
+ uzder(1,2,1)= dc_norm(3,i+1)
+ uzder(2,2,1)= 0.0d0
+ uzder(3,2,1)=-dc_norm(1,i+1)
+ uzder(1,3,1)=-dc_norm(2,i+1)
+ uzder(2,3,1)= dc_norm(1,i+1)
+ uzder(3,3,1)= 0.0d0
+ uzder(1,1,2)= 0.0d0
+ uzder(2,1,2)= dc_norm(3,i)
+ uzder(3,1,2)=-dc_norm(2,i)
+ uzder(1,2,2)=-dc_norm(3,i)
+ uzder(2,2,2)= 0.0d0
+ uzder(3,2,2)= dc_norm(1,i)
+ uzder(1,3,2)= dc_norm(2,i)
+ uzder(2,3,2)=-dc_norm(1,i)
+ uzder(3,3,2)= 0.0d0
+C Compute the Y-axis
+ facy=fac
+ facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
+ & (scalar(dc_norm(1,i+1),dc_norm(1,i+1))**2-
+ & scalar(dc_norm(1,i),dc_norm(1,i+1))**2))
+ do k=1,3
+c uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
+ uy(k,i)=
+c & facy*(
+ & dc_norm(k,i+1)*scalar(dc_norm(1,i),dc_norm(1,i))
+ & -scalar(dc_norm(1,i),dc_norm(1,i+1))*dc_norm(k,i)
+c & )
+ enddo
+c write (iout,*) 'facy',facy,
+c & 1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
+ facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
+ do k=1,3
+ uy(k,i)=facy*uy(k,i)
+ enddo
+C Compute the derivatives of uy
+ do j=1,3
+ do k=1,3
+ uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
+ & -dc_norm(k,i)*dc_norm(j,i+1)
+ uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
+ enddo
+c uyder(j,j,1)=uyder(j,j,1)-costh
+c uyder(j,j,2)=1.0d0+uyder(j,j,2)
+ uyder(j,j,1)=uyder(j,j,1)
+ & -scalar(dc_norm(1,i),dc_norm(1,i+1))
+ uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
+ & +uyder(j,j,2)
+ enddo
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=uyder(l,k,j)
+ uzgrad(l,k,j,i)=uzder(l,k,j)
+ enddo
+ enddo
+ enddo
+ call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
+ call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
+ call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
+ call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
+ endif
+ enddo
+ do i=1,nres-1
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=vblinv*uygrad(l,k,j,i)
+ uzgrad(l,k,j,i)=vblinv*uzgrad(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine check_vecgrad
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VECTORS'
+ dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
+ dimension uyt(3,maxres),uzt(3,maxres)
+ dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
+ double precision delta /1.0d-7/
+ call vec_and_deriv
+cd do i=1,nres
+crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
+crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
+crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
+cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
+cd & (dc_norm(if90,i),if90=1,3)
+cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
+cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
+cd write(iout,'(a)')
+cd enddo
+ do i=1,nres
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygradt(l,k,j,i)=uygrad(l,k,j,i)
+ uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ call vec_and_deriv
+ do i=1,nres
+ do j=1,3
+ uyt(j,i)=uy(j,i)
+ uzt(j,i)=uz(j,i)
+ enddo
+ enddo
+ do i=1,nres
+cd write (iout,*) 'i=',i
+ do k=1,3
+ erij(k)=dc_norm(k,i)
+ enddo
+ do j=1,3
+ do k=1,3
+ dc_norm(k,i)=erij(k)
+ enddo
+ dc_norm(j,i)=dc_norm(j,i)+delta
+c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
+c do k=1,3
+c dc_norm(k,i)=dc_norm(k,i)/fac
+c enddo
+c write (iout,*) (dc_norm(k,i),k=1,3)
+c write (iout,*) (erij(k),k=1,3)
+ call vec_and_deriv
+ do k=1,3
+ uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
+ uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
+ uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
+ uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
+ enddo
+c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
+c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
+c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
+ enddo
+ do k=1,3
+ dc_norm(k,i)=erij(k)
+ enddo
+cd do k=1,3
+cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
+cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
+cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
+cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
+cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
+cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
+cd write (iout,'(a)')
+cd enddo
+ enddo
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine set_matrices
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ double precision auxvec(2),auxmat(2,2)
+C
+C Compute the virtual-bond-torsional-angle dependent quantities needed
+C to calculate the el-loc multibody terms of various order.
+C
+ do i=3,nres+1
+ if (i .lt. nres+1) then
+ sin1=dsin(phi(i))
+ cos1=dcos(phi(i))
+ sintab(i-2)=sin1
+ costab(i-2)=cos1
+ obrot(1,i-2)=cos1
+ obrot(2,i-2)=sin1
+ sin2=dsin(2*phi(i))
+ cos2=dcos(2*phi(i))
+ sintab2(i-2)=sin2
+ costab2(i-2)=cos2
+ obrot2(1,i-2)=cos2
+ obrot2(2,i-2)=sin2
+ Ug(1,1,i-2)=-cos1
+ Ug(1,2,i-2)=-sin1
+ Ug(2,1,i-2)=-sin1
+ Ug(2,2,i-2)= cos1
+ Ug2(1,1,i-2)=-cos2
+ Ug2(1,2,i-2)=-sin2
+ Ug2(2,1,i-2)=-sin2
+ Ug2(2,2,i-2)= cos2
+ else
+ costab(i-2)=1.0d0
+ sintab(i-2)=0.0d0
+ obrot(1,i-2)=1.0d0
+ obrot(2,i-2)=0.0d0
+ obrot2(1,i-2)=0.0d0
+ obrot2(2,i-2)=0.0d0
+ Ug(1,1,i-2)=1.0d0
+ Ug(1,2,i-2)=0.0d0
+ Ug(2,1,i-2)=0.0d0
+ Ug(2,2,i-2)=1.0d0
+ Ug2(1,1,i-2)=0.0d0
+ Ug2(1,2,i-2)=0.0d0
+ Ug2(2,1,i-2)=0.0d0
+ Ug2(2,2,i-2)=0.0d0
+ endif
+ if (i .gt. 3 .and. i .lt. nres+1) then
+ obrot_der(1,i-2)=-sin1
+ obrot_der(2,i-2)= cos1
+ Ugder(1,1,i-2)= sin1
+ Ugder(1,2,i-2)=-cos1
+ Ugder(2,1,i-2)=-cos1
+ Ugder(2,2,i-2)=-sin1
+ dwacos2=cos2+cos2
+ dwasin2=sin2+sin2
+ obrot2_der(1,i-2)=-dwasin2
+ obrot2_der(2,i-2)= dwacos2
+ Ug2der(1,1,i-2)= dwasin2
+ Ug2der(1,2,i-2)=-dwacos2
+ Ug2der(2,1,i-2)=-dwacos2
+ Ug2der(2,2,i-2)=-dwasin2
+ else
+ obrot_der(1,i-2)=0.0d0
+ obrot_der(2,i-2)=0.0d0
+ Ugder(1,1,i-2)=0.0d0
+ Ugder(1,2,i-2)=0.0d0
+ Ugder(2,1,i-2)=0.0d0
+ Ugder(2,2,i-2)=0.0d0
+ obrot2_der(1,i-2)=0.0d0
+ obrot2_der(2,i-2)=0.0d0
+ Ug2der(1,1,i-2)=0.0d0
+ Ug2der(1,2,i-2)=0.0d0
+ Ug2der(2,1,i-2)=0.0d0
+ Ug2der(2,2,i-2)=0.0d0
+ endif
+ if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ if (itype(i-2).le.ntyp) then
+ iti = itortyp(itype(i-2))
+ else
+ iti=ntortyp+1
+ endif
+ else
+ iti=ntortyp+1
+ endif
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ if (itype(i-1).le.ntyp) then
+ iti1 = itortyp(itype(i-1))
+ else
+ iti1=ntortyp+1
+ endif
+ else
+ iti1=ntortyp+1
+ endif
+cd write (iout,*) '*******i',i,' iti1',iti
+cd write (iout,*) 'b1',b1(:,iti)
+cd write (iout,*) 'b2',b2(:,iti)
+cd write (iout,*) 'Ug',Ug(:,:,i-2)
+c print *,"itilde1 i iti iti1",i,iti,iti1
+ if (i .gt. iatel_s+2) then
+ call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
+ call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
+ call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
+ call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
+ call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
+ call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
+ call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
+ else
+ do k=1,2
+ Ub2(k,i-2)=0.0d0
+ Ctobr(k,i-2)=0.0d0
+ Dtobr2(k,i-2)=0.0d0
+ do l=1,2
+ EUg(l,k,i-2)=0.0d0
+ CUg(l,k,i-2)=0.0d0
+ DUg(l,k,i-2)=0.0d0
+ DtUg2(l,k,i-2)=0.0d0
+ enddo
+ enddo
+ endif
+c print *,"itilde2 i iti iti1",i,iti,iti1
+ call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
+ call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
+ call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
+ call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
+ call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
+ call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
+ call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
+c print *,"itilde3 i iti iti1",i,iti,iti1
+ do k=1,2
+ muder(k,i-2)=Ub2der(k,i-2)
+ enddo
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ if (itype(i-1).le.ntyp) then
+ iti1 = itortyp(itype(i-1))
+ else
+ iti1=ntortyp+1
+ endif
+ else
+ iti1=ntortyp+1
+ endif
+ do k=1,2
+ mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
+ enddo
+C Vectors and matrices dependent on a single virtual-bond dihedral.
+ call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
+ call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
+ call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
+ call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
+ call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
+ call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
+ call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
+ call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
+ call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
+cd write (iout,*) 'i',i,' mu ',(mu(k,i-2),k=1,2),
+cd & ' mu1',(b1(k,i-2),k=1,2),' mu2',(Ub2(k,i-2),k=1,2)
+ enddo
+C Matrices dependent on two consecutive virtual-bond dihedrals.
+C The order of matrices is from left to right.
+ do i=2,nres-1
+ call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
+ call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
+ call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
+ call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
+ call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
+ call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
+ call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
+ call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
+ enddo
+cd do i=1,nres
+cd iti = itortyp(itype(i))
+cd write (iout,*) i
+cd do j=1,2
+cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
+cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
+cd enddo
+cd enddo
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
+C
+C This subroutine calculates the average interaction energy and its gradient
+C in the virtual-bond vectors between non-adjacent peptide groups, based on
+C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
+C The potential depends both on the distance of peptide-group centers and on
+C the orientation of the CA-CA virtual bonds.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.CONTROL'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SHIELD'
+
+ dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
+ & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
+ double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1
+c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
+ double precision scal_el /0.5d0/
+C 12/13/98
+C 13-go grudnia roku pamietnego...
+ double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
+ & 0.0d0,1.0d0,0.0d0,
+ & 0.0d0,0.0d0,1.0d0/
+cd write(iout,*) 'In EELEC'
+cd do i=1,nloctyp
+cd write(iout,*) 'Type',i
+cd write(iout,*) 'B1',B1(:,i)
+cd write(iout,*) 'B2',B2(:,i)
+cd write(iout,*) 'CC',CC(:,:,i)
+cd write(iout,*) 'DD',DD(:,:,i)
+cd write(iout,*) 'EE',EE(:,:,i)
+cd enddo
+cd call check_vecgrad
+cd stop
+ if (icheckgrad.eq.1) then
+ do i=1,nres-1
+ fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
+ do k=1,3
+ dc_norm(k,i)=dc(k,i)*fac
+ enddo
+c write (iout,*) 'i',i,' fac',fac
+ enddo
+ endif
+ if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
+ & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
+ & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
+cd if (wel_loc.gt.0.0d0) then
+ if (icheckgrad.eq.1) then
+ call vec_and_deriv_test
+ else
+ call vec_and_deriv
+ endif
+ call set_matrices
+ endif
+cd do i=1,nres-1
+cd write (iout,*) 'i=',i
+cd do k=1,3
+cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
+cd enddo
+cd do k=1,3
+cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
+cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
+cd enddo
+cd enddo
+ num_conti_hb=0
+ ees=0.0D0
+ evdw1=0.0D0
+ eel_loc=0.0d0
+ eello_turn3=0.0d0
+ eello_turn4=0.0d0
+ ind=0
+ do i=1,nres
+ num_cont_hb(i)=0
+ enddo
+cd print '(a)','Enter EELEC'
+cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
+ do i=1,nres
+ gel_loc_loc(i)=0.0d0
+ gcorr_loc(i)=0.0d0
+ enddo
+ do i=iatel_s,iatel_e
+C if (i.eq.1) then
+ if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
+C & .or. itype(i+2).eq.ntyp1) cycle
+C else
+C if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C & .or. itype(i+2).eq.ntyp1
+C & .or. itype(i-1).eq.ntyp1
+ &) cycle
+C endif
+ if (itel(i).eq.0) goto 1215
+ dxi=dc(1,i)
+ dyi=dc(2,i)
+ dzi=dc(3,i)
+ dx_normi=dc_norm(1,i)
+ dy_normi=dc_norm(2,i)
+ dz_normi=dc_norm(3,i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
+ num_conti=0
+c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+ do j=ielstart(i),ielend(i)
+C if (j.le.1) cycle
+C if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+C & .or.itype(j+2).eq.ntyp1
+C &) cycle
+C else
+ if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+C & .or.itype(j+2).eq.ntyp1
+C & .or.itype(j-1).eq.ntyp1
+ &) cycle
+C endif
+ if (itel(j).eq.0) goto 1216
+ ind=ind+1
+ iteli=itel(i)
+ itelj=itel(j)
+ if (j.eq.i+2 .and. itelj.eq.2) iteli=2
+ aaa=app(iteli,itelj)
+ bbb=bpp(iteli,itelj)
+C Diagnostics only!!!
+c aaa=0.0D0
+c bbb=0.0D0
+c ael6i=0.0D0
+c ael3i=0.0D0
+C End diagnostics
+ ael6i=ael6(iteli,itelj)
+ ael3i=ael3(iteli,itelj)
+ dxj=dc(1,j)
+ dyj=dc(2,j)
+ dzj=dc(3,j)
+ dx_normj=dc_norm(1,j)
+ dy_normj=dc_norm(2,j)
+ dz_normj=dc_norm(3,j)
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+
+ rij=xj*xj+yj*yj+zj*zj
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
+ rrmij=1.0D0/rij
+ rij=dsqrt(rij)
+ rmij=1.0D0/rij
+ r3ij=rrmij*rmij
+ r6ij=r3ij*r3ij
+ cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
+ cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
+ cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
+ fac=cosa-3.0D0*cosb*cosg
+ ev1=aaa*r6ij*r6ij
+c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
+ if (j.eq.i+2) ev1=scal_el*ev1
+ ev2=bbb*r6ij
+ fac3=ael6i*r6ij
+ fac4=ael3i*r3ij
+ evdwij=ev1+ev2
+ el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
+ el2=fac4*fac
+ eesij=el1+el2
+c write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij
+C 12/26/95 - for the evaluation of multi-body H-bonding interactions
+ ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
+ if (shield_mode.gt.0) then
+C fac_shield(i)=0.4
+C fac_shield(j)=0.6
+C#define DEBUG
+#ifdef DEBUG
+ write(iout,*) "ees_compon",i,j,el1,el2,
+ & fac_shield(i),fac_shield(j)
+#endif
+C#undef DEBUG
+ el1=el1*fac_shield(i)**2*fac_shield(j)**2
+ el2=el2*fac_shield(i)**2*fac_shield(j)**2
+ eesij=(el1+el2)
+ ees=ees+eesij
+ else
+ fac_shield(i)=1.0
+ fac_shield(j)=1.0
+ eesij=(el1+el2)
+ ees=ees+eesij
+ endif
+C ees=ees+eesij
+ evdw1=evdw1+evdwij*sss
+cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
+cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
+cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
+cd & xmedi,ymedi,zmedi,xj,yj,zj
+C
+C Calculate contributions to the Cartesian gradient.
+C
+#ifdef SPLITELE
+ facvdw=-6*rrmij*(ev1+evdwij)*sss
+ facel=-3*rrmij*(el1+eesij)
+ fac1=fac
+ erij(1)=xj*rmij
+ erij(2)=yj*rmij
+ erij(3)=zj*rmij
+ if (calc_grad) then
+*
+* Radial derivatives. First process both termini of the fragment (i,j)
+*
+ ggg(1)=facel*xj
+ ggg(2)=facel*yj
+ ggg(3)=facel*zj
+
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (shield_mode.gt.0)) then
+C print *,i,j
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,i)*eesij/fac_shield(i)
+ & *2.0
+ gshieldx(k,iresshield)=gshieldx(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,i)*eesij/fac_shield(i)*2.0
+ gshieldc(k,iresshield-1)=gshieldc(k,iresshield-1)+rlocshield
+C gshieldc_loc(k,iresshield)=gshieldc_loc(k,iresshield)
+C & +grad_shield_loc(k,ilist,i)*eesij/fac_shield(i)
+C if (iresshield.gt.i) then
+C do ishi=i+1,iresshield-1
+C gshieldc(k,ishi)=gshieldc(k,ishi)+rlocshield
+C & +grad_shield_loc(k,ilist,i)*eesij/fac_shield(i)
+C
+C enddo
+C else
+C do ishi=iresshield,i
+C gshieldc(k,ishi)=gshieldc(k,ishi)-rlocshield
+C & -grad_shield_loc(k,ilist,i)*eesij/fac_shield(i)
+C
+C enddo
+C endif
+C enddo
+C enddo
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,j)*eesij/fac_shield(j)
+ & *2.0
+ gshieldx(k,iresshield)=gshieldx(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,j)*eesij/fac_shield(j)*2.0
+ gshieldc(k,iresshield-1)=gshieldc(k,iresshield-1)+rlocshield
+ enddo
+ enddo
+
+ do k=1,3
+ gshieldc(k,i)=gshieldc(k,i)+
+ & grad_shield(k,i)*eesij/fac_shield(i)*2.0
+ gshieldc(k,j)=gshieldc(k,j)+
+ & grad_shield(k,j)*eesij/fac_shield(j)*2.0
+ gshieldc(k,i-1)=gshieldc(k,i-1)+
+ & grad_shield(k,i)*eesij/fac_shield(i)*2.0
+ gshieldc(k,j-1)=gshieldc(k,j-1)+
+ & grad_shield(k,j)*eesij/fac_shield(j)*2.0
+
+ enddo
+ endif
+
+ do k=1,3
+ ghalf=0.5D0*ggg(k)
+ gelc(k,i)=gelc(k,i)+ghalf
+ gelc(k,j)=gelc(k,j)+ghalf
+ enddo
+*
+* Loop over residues i+1 thru j-1.
+*
+ do k=i+1,j-1
+ do l=1,3
+ gelc(l,k)=gelc(l,k)+ggg(l)
+ enddo
+ enddo
+C ggg(1)=facvdw*xj
+C ggg(2)=facvdw*yj
+C ggg(3)=facvdw*zj
+ if (sss.gt.0.0) then
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
+ else
+ ggg(1)=0.0
+ ggg(2)=0.0
+ ggg(3)=0.0
+ endif
+ do k=1,3
+ ghalf=0.5D0*ggg(k)
+ gvdwpp(k,i)=gvdwpp(k,i)+ghalf
+ gvdwpp(k,j)=gvdwpp(k,j)+ghalf
+ enddo
+*
+* Loop over residues i+1 thru j-1.
+*
+ do k=i+1,j-1
+ do l=1,3
+ gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
+ enddo
+ enddo
+#else
+ facvdw=(ev1+evdwij)*sss
+ facel=el1+eesij
+ fac1=fac
+ fac=-3*rrmij*(facvdw+facvdw+facel)
+ erij(1)=xj*rmij
+ erij(2)=yj*rmij
+ erij(3)=zj*rmij
+ if (calc_grad) then
+*
+* Radial derivatives. First process both termini of the fragment (i,j)
+*
+ ggg(1)=fac*xj
+ ggg(2)=fac*yj
+ ggg(3)=fac*zj
+ do k=1,3
+ ghalf=0.5D0*ggg(k)
+ gelc(k,i)=gelc(k,i)+ghalf
+ gelc(k,j)=gelc(k,j)+ghalf
+ enddo
+*
+* Loop over residues i+1 thru j-1.
+*
+ do k=i+1,j-1
+ do l=1,3
+ gelc(l,k)=gelc(l,k)+ggg(l)
+ enddo
+ enddo
+#endif
+*
+* Angular part
+*
+ ecosa=2.0D0*fac3*fac1+fac4
+ fac4=-3.0D0*fac4
+ fac3=-6.0D0*fac3
+ ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
+ ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
+ do k=1,3
+ dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
+ dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
+ enddo
+cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
+cd & (dcosg(k),k=1,3)
+ do k=1,3
+ ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
+ & *fac_shield(i)**2*fac_shield(j)**2
+ enddo
+ do k=1,3
+ ghalf=0.5D0*ggg(k)
+ gelc(k,i)=gelc(k,i)+ghalf
+ & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ & *fac_shield(i)**2*fac_shield(j)**2
+
+ gelc(k,j)=gelc(k,j)+ghalf
+ & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ & *fac_shield(i)**2*fac_shield(j)**2
+ enddo
+ do k=i+1,j-1
+ do l=1,3
+ gelc(l,k)=gelc(l,k)+ggg(l)
+ enddo
+ enddo
+ endif
+
+ IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
+ & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
+ & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
+C
+C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
+C energy of a peptide unit is assumed in the form of a second-order
+C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
+C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
+C are computed for EVERY pair of non-contiguous peptide groups.
+C
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ kkk=0
+ do k=1,2
+ do l=1,2
+ kkk=kkk+1
+ muij(kkk)=mu(k,i)*mu(l,j)
+ enddo
+ enddo
+cd write (iout,*) 'EELEC: i',i,' j',j
+cd write (iout,*) 'j',j,' j1',j1,' j2',j2
+cd write(iout,*) 'muij',muij
+ ury=scalar(uy(1,i),erij)
+ urz=scalar(uz(1,i),erij)
+ vry=scalar(uy(1,j),erij)
+ vrz=scalar(uz(1,j),erij)
+ a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
+ a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
+ a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
+ a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
+C For diagnostics only
+cd a22=1.0d0
+cd a23=1.0d0
+cd a32=1.0d0
+cd a33=1.0d0
+ fac=dsqrt(-ael6i)*r3ij
+cd write (2,*) 'fac=',fac
+C For diagnostics only
+cd fac=1.0d0
+ a22=a22*fac
+ a23=a23*fac
+ a32=a32*fac
+ a33=a33*fac
+cd write (iout,'(4i5,4f10.5)')
+cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
+cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
+cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') (uy(k,i),k=1,3),
+cd & (uz(k,i),k=1,3),(uy(k,j),k=1,3),(uz(k,j),k=1,3)
+cd write (iout,'(4f10.5)')
+cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
+cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
+cd write (iout,'(4f10.5)') ury,urz,vry,vrz
+cd write (iout,'(2i3,9f10.5/)') i,j,
+cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
+ if (calc_grad) then
+C Derivatives of the elements of A in virtual-bond vectors
+ call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
+cd do k=1,3
+cd do l=1,3
+cd erder(k,l)=0.0d0
+cd enddo
+cd enddo
+ do k=1,3
+ uryg(k,1)=scalar(erder(1,k),uy(1,i))
+ uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
+ uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
+ urzg(k,1)=scalar(erder(1,k),uz(1,i))
+ urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
+ urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
+ vryg(k,1)=scalar(erder(1,k),uy(1,j))
+ vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
+ vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
+ vrzg(k,1)=scalar(erder(1,k),uz(1,j))
+ vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
+ vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
+ enddo
+cd do k=1,3
+cd do l=1,3
+cd uryg(k,l)=0.0d0
+cd urzg(k,l)=0.0d0
+cd vryg(k,l)=0.0d0
+cd vrzg(k,l)=0.0d0
+cd enddo
+cd enddo
+C Compute radial contributions to the gradient
+ facr=-3.0d0*rrmij
+ a22der=a22*facr
+ a23der=a23*facr
+ a32der=a32*facr
+ a33der=a33*facr
+cd a22der=0.0d0
+cd a23der=0.0d0
+cd a32der=0.0d0
+cd a33der=0.0d0
+ agg(1,1)=a22der*xj
+ agg(2,1)=a22der*yj
+ agg(3,1)=a22der*zj
+ agg(1,2)=a23der*xj
+ agg(2,2)=a23der*yj
+ agg(3,2)=a23der*zj
+ agg(1,3)=a32der*xj
+ agg(2,3)=a32der*yj
+ agg(3,3)=a32der*zj
+ agg(1,4)=a33der*xj
+ agg(2,4)=a33der*yj
+ agg(3,4)=a33der*zj
+C Add the contributions coming from er
+ fac3=-3.0d0*fac
+ do k=1,3
+ agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
+ agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
+ agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
+ agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
+ enddo
+ do k=1,3
+C Derivatives in DC(i)
+ ghalf1=0.5d0*agg(k,1)
+ ghalf2=0.5d0*agg(k,2)
+ ghalf3=0.5d0*agg(k,3)
+ ghalf4=0.5d0*agg(k,4)
+ aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
+ & -3.0d0*uryg(k,2)*vry)+ghalf1
+ aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
+ & -3.0d0*uryg(k,2)*vrz)+ghalf2
+ aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
+ & -3.0d0*urzg(k,2)*vry)+ghalf3
+ aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
+ & -3.0d0*urzg(k,2)*vrz)+ghalf4
+C Derivatives in DC(i+1)
+ aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
+ & -3.0d0*uryg(k,3)*vry)+agg(k,1)
+ aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
+ & -3.0d0*uryg(k,3)*vrz)+agg(k,2)
+ aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
+ & -3.0d0*urzg(k,3)*vry)+agg(k,3)
+ aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
+ & -3.0d0*urzg(k,3)*vrz)+agg(k,4)
+C Derivatives in DC(j)
+ aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
+ & -3.0d0*vryg(k,2)*ury)+ghalf1
+ aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
+ & -3.0d0*vrzg(k,2)*ury)+ghalf2
+ aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
+ & -3.0d0*vryg(k,2)*urz)+ghalf3
+ aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
+ & -3.0d0*vrzg(k,2)*urz)+ghalf4
+C Derivatives in DC(j+1) or DC(nres-1)
+ aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
+ & -3.0d0*vryg(k,3)*ury)
+ aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
+ & -3.0d0*vrzg(k,3)*ury)
+ aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
+ & -3.0d0*vryg(k,3)*urz)
+ aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
+ & -3.0d0*vrzg(k,3)*urz)
+cd aggi(k,1)=ghalf1
+cd aggi(k,2)=ghalf2
+cd aggi(k,3)=ghalf3
+cd aggi(k,4)=ghalf4
+C Derivatives in DC(i+1)
+cd aggi1(k,1)=agg(k,1)
+cd aggi1(k,2)=agg(k,2)
+cd aggi1(k,3)=agg(k,3)
+cd aggi1(k,4)=agg(k,4)
+C Derivatives in DC(j)
+cd aggj(k,1)=ghalf1
+cd aggj(k,2)=ghalf2
+cd aggj(k,3)=ghalf3
+cd aggj(k,4)=ghalf4
+C Derivatives in DC(j+1)
+cd aggj1(k,1)=0.0d0
+cd aggj1(k,2)=0.0d0
+cd aggj1(k,3)=0.0d0
+cd aggj1(k,4)=0.0d0
+ if (j.eq.nres-1 .and. i.lt.j-2) then
+ do l=1,4
+ aggj1(k,l)=aggj1(k,l)+agg(k,l)
+cd aggj1(k,l)=agg(k,l)
+ enddo
+ endif
+ enddo
+ endif
+c goto 11111
+C Check the loc-el terms by numerical integration
+ acipa(1,1)=a22
+ acipa(1,2)=a23
+ acipa(2,1)=a32
+ acipa(2,2)=a33
+ a22=-a22
+ a23=-a23
+ do l=1,2
+ do k=1,3
+ agg(k,l)=-agg(k,l)
+ aggi(k,l)=-aggi(k,l)
+ aggi1(k,l)=-aggi1(k,l)
+ aggj(k,l)=-aggj(k,l)
+ aggj1(k,l)=-aggj1(k,l)
+ enddo
+ enddo
+ if (j.lt.nres-1) then
+ a22=-a22
+ a32=-a32
+ do l=1,3,2
+ do k=1,3
+ agg(k,l)=-agg(k,l)
+ aggi(k,l)=-aggi(k,l)
+ aggi1(k,l)=-aggi1(k,l)
+ aggj(k,l)=-aggj(k,l)
+ aggj1(k,l)=-aggj1(k,l)
+ enddo
+ enddo
+ else
+ a22=-a22
+ a23=-a23
+ a32=-a32
+ a33=-a33
+ do l=1,4
+ do k=1,3
+ agg(k,l)=-agg(k,l)
+ aggi(k,l)=-aggi(k,l)
+ aggi1(k,l)=-aggi1(k,l)
+ aggj(k,l)=-aggj(k,l)
+ aggj1(k,l)=-aggj1(k,l)
+ enddo
+ enddo
+ endif
+ ENDIF ! WCORR
+11111 continue
+ IF (wel_loc.gt.0.0d0) THEN
+C Contribution to the local-electrostatic energy coming from the i-j pair
+ eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
+ & +a33*muij(4)
+cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
+cd write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
+ if (shield_mode.eq.0) then
+ fac_shield(i)=1.0
+ fac_shield(j)=1.0
+C else
+C fac_shield(i)=0.4
+C fac_shield(j)=0.6
+ endif
+ eel_loc_ij=eel_loc_ij
+ & *fac_shield(i)*fac_shield(j)
+ eel_loc=eel_loc+eel_loc_ij
+C Partial derivatives in virtual-bond dihedral angles gamma
+ if (calc_grad) then
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (shield_mode.gt.0)) then
+C print *,i,j
+
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,i)*eel_loc_ij
+ & /fac_shield(i)
+C & *2.0
+ gshieldx_ll(k,iresshield)=gshieldx_ll(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,i)*eel_loc_ij/fac_shield(i)
+ gshieldc_ll(k,iresshield-1)=gshieldc_ll(k,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,j)*eel_loc_ij
+ & /fac_shield(j)
+C & *2.0
+ gshieldx_ll(k,iresshield)=gshieldx_ll(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,j)*eel_loc_ij/fac_shield(j)
+ gshieldc_ll(k,iresshield-1)=gshieldc_ll(k,iresshield-1)
+ & +rlocshield
+
+ enddo
+ enddo
+ do k=1,3
+ gshieldc_ll(k,i)=gshieldc_ll(k,i)+
+ & grad_shield(k,i)*eel_loc_ij/fac_shield(i)
+ gshieldc_ll(k,j)=gshieldc_ll(k,j)+
+ & grad_shield(k,j)*eel_loc_ij/fac_shield(j)
+ gshieldc_ll(k,i-1)=gshieldc_ll(k,i-1)+
+ & grad_shield(k,i)*eel_loc_ij/fac_shield(i)
+ gshieldc_ll(k,j-1)=gshieldc_ll(k,j-1)+
+ & grad_shield(k,j)*eel_loc_ij/fac_shield(j)
+ enddo
+ endif
+ if (i.gt.1)
+ & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
+ & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
+ & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
+ & *fac_shield(i)*fac_shield(j)
+ gel_loc_loc(j-1)=gel_loc_loc(j-1)+
+ & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
+ & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
+ & *fac_shield(i)*fac_shield(j)
+
+cd call checkint3(i,j,mu1,mu2,a22,a23,a32,a33,acipa,eel_loc_ij)
+cd write(iout,*) 'agg ',agg
+cd write(iout,*) 'aggi ',aggi
+cd write(iout,*) 'aggi1',aggi1
+cd write(iout,*) 'aggj ',aggj
+cd write(iout,*) 'aggj1',aggj1
+
+C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
+ do l=1,3
+ ggg(l)=agg(l,1)*muij(1)+
+ & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
+ & *fac_shield(i)*fac_shield(j)
+
+ enddo
+ do k=i+2,j2
+ do l=1,3
+ gel_loc(l,k)=gel_loc(l,k)+ggg(l)
+ enddo
+ enddo
+C Remaining derivatives of eello
+ do l=1,3
+ gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
+ & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
+ & *fac_shield(i)*fac_shield(j)
+
+ gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
+ & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
+ & *fac_shield(i)*fac_shield(j)
+
+ gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
+ & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
+ & *fac_shield(i)*fac_shield(j)
+
+ gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
+ & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
+ & *fac_shield(i)*fac_shield(j)
+
+ enddo
+ endif
+ ENDIF
+ if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
+C Contributions from turns
+ a_temp(1,1)=a22
+ a_temp(1,2)=a23
+ a_temp(2,1)=a32
+ a_temp(2,2)=a33
+ call eturn34(i,j,eello_turn3,eello_turn4)
+ endif
+C Change 12/26/95 to calculate four-body contributions to H-bonding energy
+ if (j.gt.i+1 .and. num_conti.le.maxconts) then
+C
+C Calculate the contact function. The ith column of the array JCONT will
+C contain the numbers of atoms that make contacts with the atom I (of numbers
+C greater than I). The arrays FACONT and GACONT will contain the values of
+C the contact function and its derivative.
+c r0ij=1.02D0*rpp(iteli,itelj)
+c r0ij=1.11D0*rpp(iteli,itelj)
+ r0ij=2.20D0*rpp(iteli,itelj)
+c r0ij=1.55D0*rpp(iteli,itelj)
+ call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
+ if (fcont.gt.0.0D0) then
+ num_conti=num_conti+1
+ if (num_conti.gt.maxconts) then
+ write (iout,*) 'WARNING - max. # of contacts exceeded;',
+ & ' will skip next contacts for this conf.'
+ else
+ jcont_hb(num_conti,i)=j
+ IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
+ & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
+C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
+C terms.
+ d_cont(num_conti,i)=rij
+cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
+C --- Electrostatic-interaction matrix ---
+ a_chuj(1,1,num_conti,i)=a22
+ a_chuj(1,2,num_conti,i)=a23
+ a_chuj(2,1,num_conti,i)=a32
+ a_chuj(2,2,num_conti,i)=a33
+C --- Gradient of rij
+ do kkk=1,3
+ grij_hb_cont(kkk,num_conti,i)=erij(kkk)
+ enddo
+c if (i.eq.1) then
+c a_chuj(1,1,num_conti,i)=-0.61d0
+c a_chuj(1,2,num_conti,i)= 0.4d0
+c a_chuj(2,1,num_conti,i)= 0.65d0
+c a_chuj(2,2,num_conti,i)= 0.50d0
+c else if (i.eq.2) then
+c a_chuj(1,1,num_conti,i)= 0.0d0
+c a_chuj(1,2,num_conti,i)= 0.0d0
+c a_chuj(2,1,num_conti,i)= 0.0d0
+c a_chuj(2,2,num_conti,i)= 0.0d0
+c endif
+C --- and its gradients
+cd write (iout,*) 'i',i,' j',j
+cd do kkk=1,3
+cd write (iout,*) 'iii 1 kkk',kkk
+cd write (iout,*) agg(kkk,:)
+cd enddo
+cd do kkk=1,3
+cd write (iout,*) 'iii 2 kkk',kkk
+cd write (iout,*) aggi(kkk,:)
+cd enddo
+cd do kkk=1,3
+cd write (iout,*) 'iii 3 kkk',kkk
+cd write (iout,*) aggi1(kkk,:)
+cd enddo
+cd do kkk=1,3
+cd write (iout,*) 'iii 4 kkk',kkk
+cd write (iout,*) aggj(kkk,:)
+cd enddo
+cd do kkk=1,3
+cd write (iout,*) 'iii 5 kkk',kkk
+cd write (iout,*) aggj1(kkk,:)
+cd enddo
+ kkll=0
+ do k=1,2
+ do l=1,2
+ kkll=kkll+1
+ do m=1,3
+ a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
+ a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
+ a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
+ a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
+ a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
+c do mm=1,5
+c a_chuj_der(k,l,m,mm,num_conti,i)=0.0d0
+c enddo
+ enddo
+ enddo
+ enddo
+ ENDIF
+ IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
+C Calculate contact energies
+ cosa4=4.0D0*cosa
+ wij=cosa-3.0D0*cosb*cosg
+ cosbg1=cosb+cosg
+ cosbg2=cosb-cosg
+c fac3=dsqrt(-ael6i)/r0ij**3
+ fac3=dsqrt(-ael6i)*r3ij
+ ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
+ ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
+ if (shield_mode.eq.0) then
+ fac_shield(i)=1.0d0
+ fac_shield(j)=1.0d0
+ else
+ ees0plist(num_conti,i)=j
+C fac_shield(i)=0.4d0
+C fac_shield(j)=0.6d0
+ endif
+c ees0mij=0.0D0
+ ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
+ & *fac_shield(i)*fac_shield(j)
+
+ ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
+ & *fac_shield(i)*fac_shield(j)
+
+C Diagnostics. Comment out or remove after debugging!
+c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
+c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
+c ees0m(num_conti,i)=0.0D0
+C End diagnostics.
+c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
+c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
+ facont_hb(num_conti,i)=fcont
+ if (calc_grad) then
+C Angular derivatives of the contact function
+ ees0pij1=fac3/ees0pij
+ ees0mij1=fac3/ees0mij
+ fac3p=-3.0D0*fac3*rrmij
+ ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
+ ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
+c ees0mij1=0.0D0
+ ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
+ ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
+ ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
+ ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
+ ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
+ ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
+ ecosap=ecosa1+ecosa2
+ ecosbp=ecosb1+ecosb2
+ ecosgp=ecosg1+ecosg2
+ ecosam=ecosa1-ecosa2
+ ecosbm=ecosb1-ecosb2
+ ecosgm=ecosg1-ecosg2
+C Diagnostics
+c ecosap=ecosa1
+c ecosbp=ecosb1
+c ecosgp=ecosg1
+c ecosam=0.0D0
+c ecosbm=0.0D0
+c ecosgm=0.0D0
+C End diagnostics
+ fprimcont=fprimcont/rij
+cd facont_hb(num_conti,i)=1.0D0
+C Following line is for diagnostics.
+cd fprimcont=0.0D0
+ do k=1,3
+ dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
+ dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
+ enddo
+ do k=1,3
+ gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
+ gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
+ enddo
+ gggp(1)=gggp(1)+ees0pijp*xj
+ gggp(2)=gggp(2)+ees0pijp*yj
+ gggp(3)=gggp(3)+ees0pijp*zj
+ gggm(1)=gggm(1)+ees0mijp*xj
+ gggm(2)=gggm(2)+ees0mijp*yj
+ gggm(3)=gggm(3)+ees0mijp*zj
+C Derivatives due to the contact function
+ gacont_hbr(1,num_conti,i)=fprimcont*xj
+ gacont_hbr(2,num_conti,i)=fprimcont*yj
+ gacont_hbr(3,num_conti,i)=fprimcont*zj
+ do k=1,3
+ ghalfp=0.5D0*gggp(k)
+ ghalfm=0.5D0*gggm(k)
+ gacontp_hb1(k,num_conti,i)=ghalfp
+ & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontp_hb2(k,num_conti,i)=ghalfp
+ & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontp_hb3(k,num_conti,i)=gggp(k)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontm_hb1(k,num_conti,i)=ghalfm
+ & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontm_hb2(k,num_conti,i)=ghalfm
+ & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontm_hb3(k,num_conti,i)=gggm(k)
+ & *fac_shield(i)*fac_shield(j)
+
+ enddo
+ endif
+C Diagnostics. Comment out or remove after debugging!
+cdiag do k=1,3
+cdiag gacontp_hb1(k,num_conti,i)=0.0D0
+cdiag gacontp_hb2(k,num_conti,i)=0.0D0
+cdiag gacontp_hb3(k,num_conti,i)=0.0D0
+cdiag gacontm_hb1(k,num_conti,i)=0.0D0
+cdiag gacontm_hb2(k,num_conti,i)=0.0D0
+cdiag gacontm_hb3(k,num_conti,i)=0.0D0
+cdiag enddo
+ ENDIF ! wcorr
+ endif ! num_conti.le.maxconts
+ endif ! fcont.gt.0
+ endif ! j.gt.i+1
+ 1216 continue
+ enddo ! j
+ num_cont_hb(i)=num_conti
+ 1215 continue
+ enddo ! i
+cd do i=1,nres
+cd write (iout,'(i3,3f10.5,5x,3f10.5)')
+cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
+cd enddo
+c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
+ccc eel_loc=eel_loc+eello_turn3
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine eturn34(i,j,eello_turn3,eello_turn4)
+C Third- and fourth-order contributions from turns
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SHIELD'
+ include 'COMMON.CONTROL'
+
+ dimension ggg(3)
+ double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
+ & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
+ & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
+ double precision agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
+ if (j.eq.i+2) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+C & .or.((i+5).gt.nres)
+C & .or.((i-1).le.0)
+C end of changes suggested by Ana
+ & .or. itype(i+2).eq.ntyp1
+ & .or. itype(i+3).eq.ntyp1
+C & .or. itype(i+5).eq.ntyp1
+C & .or. itype(i).eq.ntyp1
+C & .or. itype(i-1).eq.ntyp1
+ & ) goto 179
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C Third-order contributions
+C
+C (i+2)o----(i+3)
+C | |
+C | |
+C (i+1)o----i
+C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd call checkint_turn3(i,a_temp,eello_turn3_num)
+ call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
+ call transpose2(auxmat(1,1),auxmat1(1,1))
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ if (shield_mode.eq.0) then
+ fac_shield(i)=1.0
+ fac_shield(j)=1.0
+C else
+C fac_shield(i)=0.4
+C fac_shield(j)=0.6
+ endif
+ eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+ eello_t3=0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+
+cd write (2,*) 'i,',i,' j',j,'eello_turn3',
+cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
+cd & ' eello_turn3_num',4*eello_turn3_num
+ if (calc_grad) then
+C Derivatives in shield mode
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (shield_mode.gt.0)) then
+C print *,i,j
+
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,i)*eello_t3/fac_shield(i)
+C & *2.0
+ gshieldx_t3(k,iresshield)=gshieldx_t3(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,i)*eello_t3/fac_shield(i)
+ gshieldc_t3(k,iresshield-1)=gshieldc_t3(k,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,j)*eello_t3/fac_shield(j)
+C & *2.0
+ gshieldx_t3(k,iresshield)=gshieldx_t3(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,j)*eello_t3/fac_shield(j)
+ gshieldc_t3(k,iresshield-1)=gshieldc_t3(k,iresshield-1)
+ & +rlocshield
+
+ enddo
+ enddo
+
+ do k=1,3
+ gshieldc_t3(k,i)=gshieldc_t3(k,i)+
+ & grad_shield(k,i)*eello_t3/fac_shield(i)
+ gshieldc_t3(k,j)=gshieldc_t3(k,j)+
+ & grad_shield(k,j)*eello_t3/fac_shield(j)
+ gshieldc_t3(k,i-1)=gshieldc_t3(k,i-1)+
+ & grad_shield(k,i)*eello_t3/fac_shield(i)
+ gshieldc_t3(k,j-1)=gshieldc_t3(k,j-1)+
+ & grad_shield(k,j)*eello_t3/fac_shield(j)
+ enddo
+ endif
+
+C Derivatives in gamma(i)
+ call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
+ call transpose2(auxmat2(1,1),pizda(1,1))
+ call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
+ gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+
+C Derivatives in gamma(i+1)
+ call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
+ call transpose2(auxmat2(1,1),pizda(1,1))
+ call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
+ gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+
+C Cartesian derivatives
+ do l=1,3
+ a_temp(1,1)=aggi(l,1)
+ a_temp(1,2)=aggi(l,2)
+ a_temp(2,1)=aggi(l,3)
+ a_temp(2,2)=aggi(l,4)
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,i)=gcorr3_turn(l,i)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+
+ a_temp(1,1)=aggi1(l,1)
+ a_temp(1,2)=aggi1(l,2)
+ a_temp(2,1)=aggi1(l,3)
+ a_temp(2,2)=aggi1(l,4)
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+
+ a_temp(1,1)=aggj(l,1)
+ a_temp(1,2)=aggj(l,2)
+ a_temp(2,1)=aggj(l,3)
+ a_temp(2,2)=aggj(l,4)
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,j)=gcorr3_turn(l,j)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+
+ a_temp(1,1)=aggj1(l,1)
+ a_temp(1,2)=aggj1(l,2)
+ a_temp(2,1)=aggj1(l,3)
+ a_temp(2,2)=aggj1(l,4)
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+
+ enddo
+ endif
+ 179 continue
+ else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+C & .or.((i+5).gt.nres)
+C & .or.((i-1).le.0)
+C end of changes suggested by Ana
+ & .or. itype(i+3).eq.ntyp1
+ & .or. itype(i+4).eq.ntyp1
+C & .or. itype(i+5).eq.ntyp1
+ & .or. itype(i).eq.ntyp1
+C & .or. itype(i-1).eq.ntyp1
+ & ) goto 178
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C Fourth-order contributions
+C
+C (i+3)o----(i+4)
+C / |
+C (i+2)o |
+C \ |
+C (i+1)o----i
+C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd call checkint_turn4(i,a_temp,eello_turn4_num)
+ iti1=itortyp(itype(i+1))
+ iti2=itortyp(itype(i+2))
+ iti3=itortyp(itype(i+3))
+ call transpose2(EUg(1,1,i+1),e1t(1,1))
+ call transpose2(Eug(1,1,i+2),e2t(1,1))
+ call transpose2(Eug(1,1,i+3),e3t(1,1))
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ if (shield_mode.eq.0) then
+ fac_shield(i)=1.0
+ fac_shield(j)=1.0
+C else
+C fac_shield(i)=0.4
+C fac_shield(j)=0.6
+ endif
+ eello_turn4=eello_turn4-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+ eello_t4=-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+
+cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
+cd & ' eello_turn4_num',8*eello_turn4_num
+C Derivatives in gamma(i)
+ if (calc_grad) then
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (shield_mode.gt.0)) then
+C print *,i,j
+
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,i)*eello_t4/fac_shield(i)
+C & *2.0
+ gshieldx_t4(k,iresshield)=gshieldx_t4(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,i)*eello_t4/fac_shield(i)
+ gshieldc_t4(k,iresshield-1)=gshieldc_t4(k,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,j)*eello_t4/fac_shield(j)
+C & *2.0
+ gshieldx_t4(k,iresshield)=gshieldx_t4(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,j)*eello_t4/fac_shield(j)
+ gshieldc_t4(k,iresshield-1)=gshieldc_t4(k,iresshield-1)
+ & +rlocshield
+
+ enddo
+ enddo
+
+ do k=1,3
+ gshieldc_t4(k,i)=gshieldc_t4(k,i)+
+ & grad_shield(k,i)*eello_t4/fac_shield(i)
+ gshieldc_t4(k,j)=gshieldc_t4(k,j)+
+ & grad_shield(k,j)*eello_t4/fac_shield(j)
+ gshieldc_t4(k,i-1)=gshieldc_t4(k,i-1)+
+ & grad_shield(k,i)*eello_t4/fac_shield(i)
+ gshieldc_t4(k,j-1)=gshieldc_t4(k,j-1)+
+ & grad_shield(k,j)*eello_t4/fac_shield(j)
+ enddo
+ endif
+
+ call transpose2(EUgder(1,1,i+1),e1tder(1,1))
+ call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
+ & *fac_shield(i)*fac_shield(j)
+
+C Derivatives in gamma(i+1)
+ call transpose2(EUgder(1,1,i+2),e2tder(1,1))
+ call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
+ call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+
+C Derivatives in gamma(i+2)
+ call transpose2(EUgder(1,1,i+3),e3tder(1,1))
+ call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(auxmat(1,1),e2t(1,1),auxmat(1,1))
+ call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+
+C Cartesian derivatives
+C Derivatives of this turn contributions in DC(i+2)
+ if (j.lt.nres-1) then
+ do l=1,3
+ a_temp(1,1)=agg(l,1)
+ a_temp(1,2)=agg(l,2)
+ a_temp(2,1)=agg(l,3)
+ a_temp(2,2)=agg(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ ggg(l)=-(s1+s2+s3)
+ gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+
+ enddo
+ endif
+C Remaining derivatives of this turn contribution
+ do l=1,3
+ a_temp(1,1)=aggi(l,1)
+ a_temp(1,2)=aggi(l,2)
+ a_temp(2,1)=aggi(l,3)
+ a_temp(2,2)=aggi(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+
+ a_temp(1,1)=aggi1(l,1)
+ a_temp(1,2)=aggi1(l,2)
+ a_temp(2,1)=aggi1(l,3)
+ a_temp(2,2)=aggi1(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+
+ a_temp(1,1)=aggj(l,1)
+ a_temp(1,2)=aggj(l,2)
+ a_temp(2,1)=aggj(l,3)
+ a_temp(2,2)=aggj(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+
+ a_temp(1,1)=aggj1(l,1)
+ a_temp(1,2)=aggj1(l,2)
+ a_temp(2,1)=aggj1(l,3)
+ a_temp(2,2)=aggj1(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+
+ enddo
+ endif
+ 178 continue
+ endif
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine vecpr(u,v,w)
+ implicit real*8(a-h,o-z)
+ dimension u(3),v(3),w(3)
+ w(1)=u(2)*v(3)-u(3)*v(2)
+ w(2)=-u(1)*v(3)+u(3)*v(1)
+ w(3)=u(1)*v(2)-u(2)*v(1)
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine unormderiv(u,ugrad,unorm,ungrad)
+C This subroutine computes the derivatives of a normalized vector u, given
+C the derivatives computed without normalization conditions, ugrad. Returns
+C ungrad.
+ implicit none
+ double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
+ double precision vec(3)
+ double precision scalar
+ integer i,j
+c write (2,*) 'ugrad',ugrad
+c write (2,*) 'u',u
+ do i=1,3
+ vec(i)=scalar(ugrad(1,i),u(1))
+ enddo
+c write (2,*) 'vec',vec
+ do i=1,3
+ do j=1,3
+ ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
+ enddo
+ enddo
+c write (2,*) 'ungrad',ungrad
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine escp(evdw2,evdw2_14)
+C
+C This subroutine calculates the excluded-volume interaction energy between
+C peptide-group centers and side chains and its gradient in virtual-bond and
+C side-chain vectors.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+ dimension ggg(3)
+ evdw2=0.0D0
+ evdw2_14=0.0d0
+cd print '(a)','Enter ESCP'
+c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
+c & ' scal14',scal14
+ do i=iatscp_s,iatscp_e
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ iteli=itel(i)
+c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
+c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
+ if (iteli.eq.0) goto 1225
+ xi=0.5D0*(c(1,i)+c(1,i+1))
+ yi=0.5D0*(c(2,i)+c(2,i+1))
+ zi=0.5D0*(c(3,i)+c(3,i+1))
+C Returning the ith atom to box
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
+
+ do iint=1,nscp_gr(i)
+
+ do j=iscpstart(i,iint),iscpend(i,iint)
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+C Uncomment following three lines for SC-p interactions
+c xj=c(1,nres+j)-xi
+c yj=c(2,nres+j)-yi
+c zj=c(3,nres+j)-zi
+C Uncomment following three lines for Ca-p interactions
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+C returning the jth atom to box
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+C Finding the closest jth atom
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+C sss is scaling function for smoothing the cutoff gradient otherwise
+C the gradient would not be continuouse
+ sss=sscale(1.0d0/(dsqrt(rrij)))
+ if (sss.le.0.0d0) cycle
+ sssgrad=sscagrad(1.0d0/(dsqrt(rrij)))
+ fac=rrij**expon2
+ e1=fac*fac*aad(itypj,iteli)
+ e2=fac*bad(itypj,iteli)
+ if (iabs(j-i) .le. 2) then
+ e1=scal14*e1
+ e2=scal14*e2
+ evdw2_14=evdw2_14+(e1+e2)*sss
+ endif
+ evdwij=e1+e2
+c write (iout,*) i,j,evdwij
+ evdw2=evdw2+evdwij*sss
+ if (calc_grad) then
+C
+C Calculate contributions to the gradient in the virtual-bond and SC vectors.
+C
+ fac=-(evdwij+e1)*rrij*sss
+ fac=fac+(evdwij)*sssgrad*dsqrt(rrij)/expon
+ ggg(1)=xj*fac
+ ggg(2)=yj*fac
+ ggg(3)=zj*fac
+ if (j.lt.i) then
+cd write (iout,*) 'j<i'
+C Uncomment following three lines for SC-p interactions
+c do k=1,3
+c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
+c enddo
+ else
+cd write (iout,*) 'j>i'
+ do k=1,3
+ ggg(k)=-ggg(k)
+C Uncomment following line for SC-p interactions
+c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
+ enddo
+ endif
+ do k=1,3
+ gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
+ enddo
+ kstart=min0(i+1,j)
+ kend=max0(i-1,j-1)
+cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
+cd write (iout,*) ggg(1),ggg(2),ggg(3)
+ do k=kstart,kend
+ do l=1,3
+ gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
+ enddo
+ enddo
+ endif
+ enddo
+ enddo ! iint
+ 1225 continue
+ enddo ! i
+ do i=1,nct
+ do j=1,3
+ gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
+ gradx_scp(j,i)=expon*gradx_scp(j,i)
+ enddo
+ enddo
+C******************************************************************************
+C
+C N O T E !!!
+C
+C To save time the factor EXPON has been extracted from ALL components
+C of GVDWC and GRADX. Remember to multiply them by this factor before further
+C use!
+C
+C******************************************************************************
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine edis(ehpb)
+C
+C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTROL'
+ dimension ggg(3)
+ ehpb=0.0D0
+cd print *,'edis: nhpb=',nhpb,' fbr=',fbr
+cd print *,'link_start=',link_start,' link_end=',link_end
+ if (link_end.eq.0) return
+ do i=link_start,link_end
+C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
+C CA-CA distance used in regularization of structure.
+ ii=ihpb(i)
+ jj=jhpb(i)
+C iii and jjj point to the residues for which the distance is assigned.
+ if (ii.gt.nres) then
+ iii=ii-nres
+ jjj=jj-nres
+ else
+ iii=ii
+ jjj=jj
+ endif
+C 24/11/03 AL: SS bridges handled separately because of introducing a specific
+C distance and angle dependent SS bond potential.
+C if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+C & iabs(itype(jjj)).eq.1) then
+C call ssbond_ene(iii,jjj,eij)
+C ehpb=ehpb+2*eij
+C else
+ if (.not.dyn_ss .and. i.le.nss) then
+ if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+ & iabs(itype(jjj)).eq.1) then
+ call ssbond_ene(iii,jjj,eij)
+ ehpb=ehpb+2*eij
+ endif !ii.gt.neres
+ else if (ii.gt.nres .and. jj.gt.nres) then
+c Restraints from contact prediction
+ dd=dist(ii,jj)
+ if (constr_dist.eq.11) then
+C ehpb=ehpb+fordepth(i)**4.0d0
+C & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+ ehpb=ehpb+fordepth(i)**4.0d0
+ & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+ fac=fordepth(i)**4.0d0
+ & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+C write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+C & ehpb,fordepth(i),dd
+C print *,"TUTU"
+C write(iout,*) ehpb,"atu?"
+C ehpb,"tu?"
+C fac=fordepth(i)**4.0d0
+C & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+ else !constr_dist.eq.11
+ if (dhpb1(i).gt.0.0d0) then
+ ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c write (iout,*) "beta nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else !dhpb(i).gt.0.00
+
+C Calculate the distance between the two points and its difference from the
+C target distance.
+ dd=dist(ii,jj)
+ rdis=dd-dhpb(i)
+C Get the force constant corresponding to this distance.
+ waga=forcon(i)
+C Calculate the contribution to energy.
+ ehpb=ehpb+waga*rdis*rdis
+C
+C Evaluate gradient.
+C
+ fac=waga*rdis/dd
+ endif !dhpb(i).gt.0
+ endif
+cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
+cd & ' waga=',waga,' fac=',fac
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
+cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
+C If this is a SC-SC distance, we need to calculate the contributions to the
+C Cartesian gradient in the SC vectors (ghpbx).
+ if (iii.lt.ii) then
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
+ endif
+ else !ii.gt.nres
+C write(iout,*) "before"
+ dd=dist(ii,jj)
+C write(iout,*) "after",dd
+ if (constr_dist.eq.11) then
+ ehpb=ehpb+fordepth(i)**4.0d0
+ & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+ fac=fordepth(i)**4.0d0
+ & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+C ehpb=ehpb+fordepth(i)**4*rlornmr1(dd,dhpb(i),dhpb1(i))
+C fac=fordepth(i)**4*rlornmr1prim(dd,dhpb(i),dhpb1(i))/dd
+C print *,ehpb,"tu?"
+C write(iout,*) ehpb,"btu?",
+C & dd,dhpb(i),dhpb1(i),fordepth(i),forcon(i)
+C write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+C & ehpb,fordepth(i),dd
+ else
+ if (dhpb1(i).gt.0.0d0) then
+ ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c write (iout,*) "alph nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else
+ rdis=dd-dhpb(i)
+C Get the force constant corresponding to this distance.
+ waga=forcon(i)
+C Calculate the contribution to energy.
+ ehpb=ehpb+waga*rdis*rdis
+c write (iout,*) "alpha reg",dd,waga*rdis*rdis
+C
+C Evaluate gradient.
+C
+ fac=waga*rdis/dd
+ endif
+ endif
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
+cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
+C If this is a SC-SC distance, we need to calculate the contributions to the
+C Cartesian gradient in the SC vectors (ghpbx).
+ if (iii.lt.ii) then
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
+ endif
+ do j=iii,jjj-1
+ do k=1,3
+ ghpbc(k,j)=ghpbc(k,j)+ggg(k)
+ enddo
+ enddo
+ endif
+ enddo
+ if (constr_dist.ne.11) ehpb=0.5D0*ehpb
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine ssbond_ene(i,j,eij)
+C
+C Calculate the distance and angle dependent SS-bond potential energy
+C using a free-energy function derived based on RHF/6-31G** ab initio
+C calculations of diethyl disulfide.
+C
+C A. Liwo and U. Kozlowska, 11/24/03
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
+ itypi=iabs(itype(i))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=dsc_inv(itypi)
+ itypj=iabs(itype(j))
+ dscj_inv=dsc_inv(itypj)
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+ erij(1)=xj*rij
+ erij(2)=yj*rij
+ erij(3)=zj*rij
+ om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
+ om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
+ om12=dxi*dxj+dyi*dyj+dzi*dzj
+ do k=1,3
+ dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
+ dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
+ enddo
+ rij=1.0d0/rij
+ deltad=rij-d0cm
+ deltat1=1.0d0-om1
+ deltat2=1.0d0+om2
+ deltat12=om2-om1+2.0d0
+ cosphi=om12-om1*om2
+ eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
+ & +akct*deltad*deltat12
+ & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
+c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
+c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
+c & " deltat12",deltat12," eij",eij
+ ed=2*akcm*deltad+akct*deltat12
+ pom1=akct*deltad
+ pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
+ eom1=-2*akth*deltat1-pom1-om2*pom2
+ eom2= 2*akth*deltat2+pom1-om1*pom2
+ eom12=pom2
+ do k=1,3
+ gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
+ enddo
+ do k=1,3
+ ghpbx(k,i)=ghpbx(k,i)-gg(k)
+ & +(eom12*dc_norm(k,nres+j)+eom1*erij(k))*dsci_inv
+ ghpbx(k,j)=ghpbx(k,j)+gg(k)
+ & +(eom12*dc_norm(k,nres+i)+eom2*erij(k))*dscj_inv
+ enddo
+C
+C Calculate the components of the gradient in DC and X
+C
+ do k=i,j-1
+ do l=1,3
+ ghpbc(l,k)=ghpbc(l,k)+gg(l)
+ enddo
+ enddo
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine ebond(estr)
+c
+c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
+c
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ logical energy_dec /.false./
+ double precision u(3),ud(3)
+ estr=0.0d0
+ estr1=0.0d0
+ do i=nnt+1,nct
+ if (itype(i-1).eq.ntyp1 .and. itype(i).eq.ntyp1) cycle
+C estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
+C do j=1,3
+C gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
+C & *dc(j,i-1)/vbld(i)
+C enddo
+C if (energy_dec) write(iout,*)
+C & "estr1",i,vbld(i),distchainmax,
+C & gnmr1(vbld(i),-1.0d0,distchainmax)
+C else
+ if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
+ diff = vbld(i)-vbldpDUM
+ else
+ diff = vbld(i)-vbldp0
+c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+ endif
+ estr=estr+diff*diff
+ do j=1,3
+ gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
+ enddo
+C endif
+C write (iout,'(a7,i5,4f7.3)')
+C & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
+ enddo
+ estr=0.5d0*AKP*estr+estr1
+c
+c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
+c
+ do i=nnt,nct
+ iti=iabs(itype(i))
+ if (iti.ne.10 .and. iti.ne.ntyp1) then
+ nbi=nbondterm(iti)
+ if (nbi.eq.1) then
+ diff=vbld(i+nres)-vbldsc0(1,iti)
+c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+c & AKSC(1,iti),AKSC(1,iti)*diff*diff
+ estr=estr+0.5d0*AKSC(1,iti)*diff*diff
+ do j=1,3
+ gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
+ enddo
+ else
+ do j=1,nbi
+ diff=vbld(i+nres)-vbldsc0(j,iti)
+ ud(j)=aksc(j,iti)*diff
+ u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
+ enddo
+ uprod=u(1)
+ do j=2,nbi
+ uprod=uprod*u(j)
+ enddo
+ usum=0.0d0
+ usumsqder=0.0d0
+ do j=1,nbi
+ uprod1=1.0d0
+ uprod2=1.0d0
+ do k=1,nbi
+ if (k.ne.j) then
+ uprod1=uprod1*u(k)
+ uprod2=uprod2*u(k)*u(k)
+ endif
+ enddo
+ usum=usum+uprod1
+ usumsqder=usumsqder+ud(j)*uprod2
+ enddo
+c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
+c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+ estr=estr+uprod/usum
+ do j=1,3
+ gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
+ enddo
+ endif
+ endif
+ enddo
+ return
+ end
+#ifdef CRYST_THETA
+C--------------------------------------------------------------------------
+ subroutine ebend(etheta,ethetacnstr)
+C
+C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
+C angles gamma and its derivatives in consecutive thetas and gammas.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ common /calcthet/ term1,term2,termm,diffak,ratak,
+ & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
+ & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
+ double precision y(2),z(2)
+ delta=0.02d0*pi
+c time11=dexp(-2*time)
+c time12=1.0d0
+ etheta=0.0D0
+c write (iout,*) "nres",nres
+c write (*,'(a,i2)') 'EBEND ICG=',icg
+c write (iout,*) ithet_start,ithet_end
+ do i=ithet_start,ithet_end
+ if (i.le.2) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
+C Zero the energy function and its derivative at 0 or pi.
+ call splinthet(theta(i),0.5d0*delta,ss,ssd)
+ it=itype(i-1)
+ ichir1=isign(1,itype(i-2))
+ ichir2=isign(1,itype(i))
+ if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+ if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+ if (itype(i-1).eq.10) then
+ itype1=isign(10,itype(i-2))
+ ichir11=isign(1,itype(i-2))
+ ichir12=isign(1,itype(i-2))
+ itype2=isign(10,itype(i))
+ ichir21=isign(1,itype(i))
+ ichir22=isign(1,itype(i))
+ endif
+ if (i.eq.3) then
+ y(1)=0.0D0
+ y(2)=0.0D0
+ else
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+#ifdef OSF
+ phii=phi(i)
+c icrc=0
+c call proc_proc(phii,icrc)
+ if (icrc.eq.1) phii=150.0
+#else
+ phii=phi(i)
+#endif
+ y(1)=dcos(phii)
+ y(2)=dsin(phii)
+ else
+ y(1)=0.0D0
+ y(2)=0.0D0
+ endif
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
+#ifdef OSF
+ phii1=phi(i+1)
+c icrc=0
+c call proc_proc(phii1,icrc)
+ if (icrc.eq.1) phii1=150.0
+ phii1=pinorm(phii1)
+ z(1)=cos(phii1)
+#else
+ phii1=phi(i+1)
+ z(1)=dcos(phii1)
+#endif
+ z(2)=dsin(phii1)
+ else
+ z(1)=0.0D0
+ z(2)=0.0D0
+ endif
+C Calculate the "mean" value of theta from the part of the distribution
+C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
+C In following comments this theta will be referred to as t_c.
+ thet_pred_mean=0.0d0
+ do k=1,2
+ athetk=athet(k,it,ichir1,ichir2)
+ bthetk=bthet(k,it,ichir1,ichir2)
+ if (it.eq.10) then
+ athetk=athet(k,itype1,ichir11,ichir12)
+ bthetk=bthet(k,itype2,ichir21,ichir22)
+ endif
+ thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
+ enddo
+c write (iout,*) "thet_pred_mean",thet_pred_mean
+ dthett=thet_pred_mean*ssd
+ thet_pred_mean=thet_pred_mean*ss+a0thet(it)
+c write (iout,*) "thet_pred_mean",thet_pred_mean
+C Derivatives of the "mean" values in gamma1 and gamma2.
+ dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
+ &+athet(2,it,ichir1,ichir2)*y(1))*ss
+ dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
+ & +bthet(2,it,ichir1,ichir2)*z(1))*ss
+ if (it.eq.10) then
+ dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
+ &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
+ dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
+ & +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
+ endif
+ if (theta(i).gt.pi-delta) then
+ call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
+ & E_tc0)
+ call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
+ call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
+ call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
+ & E_theta)
+ call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
+ & E_tc)
+ else if (theta(i).lt.delta) then
+ call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
+ call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
+ call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
+ & E_theta)
+ call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
+ call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
+ & E_tc)
+ else
+ call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
+ & E_theta,E_tc)
+ endif
+ etheta=etheta+ethetai
+c write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
+c & rad2deg*phii,rad2deg*phii1,ethetai
+ if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
+ if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
+ gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
+c 1215 continue
+ enddo
+C Ufff.... We've done all this!!!
+C now constrains
+ ethetacnstr=0.0d0
+C print *,ithetaconstr_start,ithetaconstr_end,"TU"
+ do i=1,ntheta_constr
+ itheta=itheta_constr(i)
+ thetiii=theta(itheta)
+ difi=pinorm(thetiii-theta_constr0(i))
+ if (difi.gt.theta_drange(i)) then
+ difi=difi-theta_drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else
+ difi=0.0
+ endif
+C if (energy_dec) then
+C write (iout,'(a6,2i5,4f8.3,2e14.5)') "ethetc",
+C & i,itheta,rad2deg*thetiii,
+C & rad2deg*theta_constr0(i), rad2deg*theta_drange(i),
+C & rad2deg*difi,0.25d0*for_thet_constr(i)*difi**4,
+C & gloc(itheta+nphi-2,icg)
+C endif
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
+ & E_tc)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /calcthet/ term1,term2,termm,diffak,ratak,
+ & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
+ & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
+C Calculate the contributions to both Gaussian lobes.
+C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
+C The "polynomial part" of the "standard deviation" of this part of
+C the distribution.
+ sig=polthet(3,it)
+ do j=2,0,-1
+ sig=sig*thet_pred_mean+polthet(j,it)
+ enddo
+C Derivative of the "interior part" of the "standard deviation of the"
+C gamma-dependent Gaussian lobe in t_c.
+ sigtc=3*polthet(3,it)
+ do j=2,1,-1
+ sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
+ enddo
+ sigtc=sig*sigtc
+C Set the parameters of both Gaussian lobes of the distribution.
+C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
+ fac=sig*sig+sigc0(it)
+ sigcsq=fac+fac
+ sigc=1.0D0/sigcsq
+C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
+ sigsqtc=-4.0D0*sigcsq*sigtc
+c print *,i,sig,sigtc,sigsqtc
+C Following variable (sigtc) is d[sigma(t_c)]/dt_c
+ sigtc=-sigtc/(fac*fac)
+C Following variable is sigma(t_c)**(-2)
+ sigcsq=sigcsq*sigcsq
+ sig0i=sig0(it)
+ sig0inv=1.0D0/sig0i**2
+ delthec=thetai-thet_pred_mean
+ delthe0=thetai-theta0i
+ term1=-0.5D0*sigcsq*delthec*delthec
+ term2=-0.5D0*sig0inv*delthe0*delthe0
+C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
+C NaNs in taking the logarithm. We extract the largest exponent which is added
+C to the energy (this being the log of the distribution) at the end of energy
+C term evaluation for this virtual-bond angle.
+ if (term1.gt.term2) then
+ termm=term1
+ term2=dexp(term2-termm)
+ term1=1.0d0
+ else
+ termm=term2
+ term1=dexp(term1-termm)
+ term2=1.0d0
+ endif
+C The ratio between the gamma-independent and gamma-dependent lobes of
+C the distribution is a Gaussian function of thet_pred_mean too.
+ diffak=gthet(2,it)-thet_pred_mean
+ ratak=diffak/gthet(3,it)**2
+ ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
+C Let's differentiate it in thet_pred_mean NOW.
+ aktc=ak*ratak
+C Now put together the distribution terms to make complete distribution.
+ termexp=term1+ak*term2
+ termpre=sigc+ak*sig0i
+C Contribution of the bending energy from this theta is just the -log of
+C the sum of the contributions from the two lobes and the pre-exponential
+C factor. Simple enough, isn't it?
+ ethetai=(-dlog(termexp)-termm+dlog(termpre))
+C NOW the derivatives!!!
+C 6/6/97 Take into account the deformation.
+ E_theta=(delthec*sigcsq*term1
+ & +ak*delthe0*sig0inv*term2)/termexp
+ E_tc=((sigtc+aktc*sig0i)/termpre
+ & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
+ & aktc*term2)/termexp)
+ return
+ end
+c-----------------------------------------------------------------------------
+ subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /calcthet/ term1,term2,termm,diffak,ratak,
+ & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
+ & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
+ delthec=thetai-thet_pred_mean
+ delthe0=thetai-theta0i
+C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
+ t3 = thetai-thet_pred_mean
+ t6 = t3**2
+ t9 = term1
+ t12 = t3*sigcsq
+ t14 = t12+t6*sigsqtc
+ t16 = 1.0d0
+ t21 = thetai-theta0i
+ t23 = t21**2
+ t26 = term2
+ t27 = t21*t26
+ t32 = termexp
+ t40 = t32**2
+ E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
+ & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
+ & *(-t12*t9-ak*sig0inv*t27)
+ return
+ end
+#else
+C--------------------------------------------------------------------------
+ subroutine ebend(etheta,ethetacnstr)
+C
+C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
+C angles gamma and its derivatives in consecutive thetas and gammas.
+C ab initio-derived potentials from
+c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.TORCNSTR'
+ double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
+ & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
+ & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
+ & sinph1ph2(maxdouble,maxdouble)
+ logical lprn /.false./, lprn1 /.false./
+ etheta=0.0D0
+c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
+ do i=ithet_start,ithet_end
+ if (i.le.2) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
+c if (itype(i-1).eq.ntyp1) cycle
+ if (iabs(itype(i+1)).eq.20) iblock=2
+ if (iabs(itype(i+1)).ne.20) iblock=1
+ dethetai=0.0d0
+ dephii=0.0d0
+ dephii1=0.0d0
+ theti2=0.5d0*theta(i)
+ ityp2=ithetyp((itype(i-1)))
+ do k=1,nntheterm
+ coskt(k)=dcos(k*theti2)
+ sinkt(k)=dsin(k*theti2)
+ enddo
+ if (i.eq.3) then
+ phii=0.0d0
+ ityp1=nthetyp+1
+ do k=1,nsingle
+ cosph1(k)=0.0d0
+ sinph1(k)=0.0d0
+ enddo
+ else
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+#ifdef OSF
+ phii=phi(i)
+ if (phii.ne.phii) phii=150.0
+#else
+ phii=phi(i)
+#endif
+ ityp1=ithetyp((itype(i-2)))
+ do k=1,nsingle
+ cosph1(k)=dcos(k*phii)
+ sinph1(k)=dsin(k*phii)
+ enddo
+ else
+ phii=0.0d0
+c ityp1=nthetyp+1
+ do k=1,nsingle
+ ityp1=ithetyp((itype(i-2)))
+ cosph1(k)=0.0d0
+ sinph1(k)=0.0d0
+ enddo
+ endif
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
+#ifdef OSF
+ phii1=phi(i+1)
+ if (phii1.ne.phii1) phii1=150.0
+ phii1=pinorm(phii1)
+#else
+ phii1=phi(i+1)
+#endif
+ ityp3=ithetyp((itype(i)))
+ do k=1,nsingle
+ cosph2(k)=dcos(k*phii1)
+ sinph2(k)=dsin(k*phii1)
+ enddo
+ else
+ phii1=0.0d0
+c ityp3=nthetyp+1
+ ityp3=ithetyp((itype(i)))
+ do k=1,nsingle
+ cosph2(k)=0.0d0
+ sinph2(k)=0.0d0
+ enddo
+ endif
+c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
+c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
+c call flush(iout)
+ ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
+ do k=1,ndouble
+ do l=1,k-1
+ ccl=cosph1(l)*cosph2(k-l)
+ ssl=sinph1(l)*sinph2(k-l)
+ scl=sinph1(l)*cosph2(k-l)
+ csl=cosph1(l)*sinph2(k-l)
+ cosph1ph2(l,k)=ccl-ssl
+ cosph1ph2(k,l)=ccl+ssl
+ sinph1ph2(l,k)=scl+csl
+ sinph1ph2(k,l)=scl-csl
+ enddo
+ enddo
+ if (lprn) then
+ write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
+ & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
+ write (iout,*) "coskt and sinkt"
+ do k=1,nntheterm
+ write (iout,*) k,coskt(k),sinkt(k)
+ enddo
+ endif
+ do k=1,ntheterm
+ ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+ dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
+ & *coskt(k)
+ if (lprn)
+ & write (iout,*) "k",k," aathet",
+ & aathet(k,ityp1,ityp2,ityp3,iblock),
+ & " ethetai",ethetai
+ enddo
+ if (lprn) then
+ write (iout,*) "cosph and sinph"
+ do k=1,nsingle
+ write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
+ enddo
+ write (iout,*) "cosph1ph2 and sinph2ph2"
+ do k=2,ndouble
+ do l=1,k-1
+ write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
+ & sinph1ph2(l,k),sinph1ph2(k,l)
+ enddo
+ enddo
+ write(iout,*) "ethetai",ethetai
+ endif
+ do m=1,ntheterm2
+ do k=1,nsingle
+ aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+ & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+ & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+ & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
+ ethetai=ethetai+sinkt(m)*aux
+ dethetai=dethetai+0.5d0*m*aux*coskt(m)
+ dephii=dephii+k*sinkt(m)*(
+ & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+ & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
+ dephii1=dephii1+k*sinkt(m)*(
+ & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+ & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
+ if (lprn)
+ & write (iout,*) "m",m," k",k," bbthet",
+ & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+ & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+ & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+ & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
+ enddo
+ enddo
+ if (lprn)
+ & write(iout,*) "ethetai",ethetai
+ do m=1,ntheterm3
+ do k=2,ndouble
+ do l=1,k-1
+ aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
+ ethetai=ethetai+sinkt(m)*aux
+ dethetai=dethetai+0.5d0*m*coskt(m)*aux
+ dephii=dephii+l*sinkt(m)*(
+ & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
+ dephii1=dephii1+(k-l)*sinkt(m)*(
+ & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
+ if (lprn) then
+ write (iout,*) "m",m," k",k," l",l," ffthet",
+ & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
+ & " ethetai",ethetai
+ write (iout,*) cosph1ph2(l,k)*sinkt(m),
+ & cosph1ph2(k,l)*sinkt(m),
+ & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
+ endif
+ enddo
+ enddo
+ enddo
+10 continue
+ if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
+ & i,theta(i)*rad2deg,phii*rad2deg,
+ & phii1*rad2deg,ethetai
+ etheta=etheta+ethetai
+ if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
+ if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
+c gloc(nphi+i-2,icg)=wang*dethetai
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
+ enddo
+C now constrains
+ ethetacnstr=0.0d0
+C print *,ithetaconstr_start,ithetaconstr_end,"TU"
+ do i=1,ntheta_constr
+ itheta=itheta_constr(i)
+ thetiii=theta(itheta)
+ difi=pinorm(thetiii-theta_constr0(i))
+ if (difi.gt.theta_drange(i)) then
+ difi=difi-theta_drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else
+ difi=0.0
+ endif
+C if (energy_dec) then
+C write (iout,'(a6,2i5,4f8.3,2e14.5)') "ethetc",
+C & i,itheta,rad2deg*thetiii,
+C & rad2deg*theta_constr0(i), rad2deg*theta_drange(i),
+C & rad2deg*difi,0.25d0*for_thet_constr(i)*difi**4,
+C & gloc(itheta+nphi-2,icg)
+C endif
+ enddo
+ return
+ end
+#endif
+#ifdef CRYST_SC
+c-----------------------------------------------------------------------------
+ subroutine esc(escloc)
+C Calculate the local energy of a side chain and its derivatives in the
+C corresponding virtual-bond valence angles THETA and the spherical angles
+C ALPHA and OMEGA.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
+ & ddersc0(3),ddummy(3),xtemp(3),temp(3)
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ delta=0.02d0*pi
+ escloc=0.0D0
+c write (iout,'(a)') 'ESC'
+ do i=loc_start,loc_end
+ it=itype(i)
+ if (it.eq.ntyp1) cycle
+ if (it.eq.10) goto 1
+ nlobit=nlob(iabs(it))
+c print *,'i=',i,' it=',it,' nlobit=',nlobit
+c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
+ theti=theta(i+1)-pipol
+ x(1)=dtan(theti)
+ x(2)=alph(i)
+ x(3)=omeg(i)
+c write (iout,*) "i",i," x",x(1),x(2),x(3)
+
+ if (x(2).gt.pi-delta) then
+ xtemp(1)=x(1)
+ xtemp(2)=pi-delta
+ xtemp(3)=x(3)
+ call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
+ xtemp(2)=pi
+ call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
+ call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
+ & escloci,dersc(2))
+ call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
+ & ddersc0(1),dersc(1))
+ call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
+ & ddersc0(3),dersc(3))
+ xtemp(2)=pi-delta
+ call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
+ xtemp(2)=pi
+ call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
+ call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
+ & dersc0(2),esclocbi,dersc02)
+ call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
+ & dersc12,dersc01)
+ call splinthet(x(2),0.5d0*delta,ss,ssd)
+ dersc0(1)=dersc01
+ dersc0(2)=dersc02
+ dersc0(3)=0.0d0
+ do k=1,3
+ dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
+ enddo
+ dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
+c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
+c & esclocbi,ss,ssd
+ escloci=ss*escloci+(1.0d0-ss)*esclocbi
+c escloci=esclocbi
+c write (iout,*) escloci
+ else if (x(2).lt.delta) then
+ xtemp(1)=x(1)
+ xtemp(2)=delta
+ xtemp(3)=x(3)
+ call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
+ xtemp(2)=0.0d0
+ call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
+ call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
+ & escloci,dersc(2))
+ call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
+ & ddersc0(1),dersc(1))
+ call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
+ & ddersc0(3),dersc(3))
+ xtemp(2)=delta
+ call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
+ xtemp(2)=0.0d0
+ call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
+ call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
+ & dersc0(2),esclocbi,dersc02)
+ call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
+ & dersc12,dersc01)
+ dersc0(1)=dersc01
+ dersc0(2)=dersc02
+ dersc0(3)=0.0d0
+ call splinthet(x(2),0.5d0*delta,ss,ssd)
+ do k=1,3
+ dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
+ enddo
+ dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
+c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
+c & esclocbi,ss,ssd
+ escloci=ss*escloci+(1.0d0-ss)*esclocbi
+c write (iout,*) escloci
+ else
+ call enesc(x,escloci,dersc,ddummy,.false.)
+ endif
+
+ escloc=escloc+escloci
+c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
+
+ gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
+ & wscloc*dersc(1)
+ gloc(ialph(i,1),icg)=wscloc*dersc(2)
+ gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
+ 1 continue
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine enesc(x,escloci,dersc,ddersc,mixed)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
+ double precision contr(maxlob,-1:1)
+ logical mixed
+c write (iout,*) 'it=',it,' nlobit=',nlobit
+ escloc_i=0.0D0
+ do j=1,3
+ dersc(j)=0.0D0
+ if (mixed) ddersc(j)=0.0d0
+ enddo
+ x3=x(3)
+
+C Because of periodicity of the dependence of the SC energy in omega we have
+C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
+C To avoid underflows, first compute & store the exponents.
+
+ do iii=-1,1
+
+ x(3)=x3+iii*dwapi
+
+ do j=1,nlobit
+ do k=1,3
+ z(k)=x(k)-censc(k,j,it)
+ enddo
+ do k=1,3
+ Axk=0.0D0
+ do l=1,3
+ Axk=Axk+gaussc(l,k,j,it)*z(l)
+ enddo
+ Ax(k,j,iii)=Axk
+ enddo
+ expfac=0.0D0
+ do k=1,3
+ expfac=expfac+Ax(k,j,iii)*z(k)
+ enddo
+ contr(j,iii)=expfac
+ enddo ! j
+
+ enddo ! iii
+
+ x(3)=x3
+C As in the case of ebend, we want to avoid underflows in exponentiation and
+C subsequent NaNs and INFs in energy calculation.
+C Find the largest exponent
+ emin=contr(1,-1)
+ do iii=-1,1
+ do j=1,nlobit
+ if (emin.gt.contr(j,iii)) emin=contr(j,iii)
+ enddo
+ enddo
+ emin=0.5D0*emin
+cd print *,'it=',it,' emin=',emin
+
+C Compute the contribution to SC energy and derivatives
+ do iii=-1,1
+
+ do j=1,nlobit
+ expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
+cd print *,'j=',j,' expfac=',expfac
+ escloc_i=escloc_i+expfac
+ do k=1,3
+ dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
+ enddo
+ if (mixed) then
+ do k=1,3,2
+ ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
+ & +gaussc(k,2,j,it))*expfac
+ enddo
+ endif
+ enddo
+
+ enddo ! iii
+
+ dersc(1)=dersc(1)/cos(theti)**2
+ ddersc(1)=ddersc(1)/cos(theti)**2
+ ddersc(3)=ddersc(3)
+
+ escloci=-(dlog(escloc_i)-emin)
+ do j=1,3
+ dersc(j)=dersc(j)/escloc_i
+ enddo
+ if (mixed) then
+ do j=1,3,2
+ ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
+ enddo
+ endif
+ return
+ end
+C------------------------------------------------------------------------------
+ subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ double precision x(3),z(3),Ax(3,maxlob),dersc(3)
+ double precision contr(maxlob)
+ logical mixed
+
+ escloc_i=0.0D0
+
+ do j=1,3
+ dersc(j)=0.0D0
+ enddo
+
+ do j=1,nlobit
+ do k=1,2
+ z(k)=x(k)-censc(k,j,it)
+ enddo
+ z(3)=dwapi
+ do k=1,3
+ Axk=0.0D0
+ do l=1,3
+ Axk=Axk+gaussc(l,k,j,it)*z(l)
+ enddo
+ Ax(k,j)=Axk
+ enddo
+ expfac=0.0D0
+ do k=1,3
+ expfac=expfac+Ax(k,j)*z(k)
+ enddo
+ contr(j)=expfac
+ enddo ! j
+
+C As in the case of ebend, we want to avoid underflows in exponentiation and
+C subsequent NaNs and INFs in energy calculation.
+C Find the largest exponent
+ emin=contr(1)
+ do j=1,nlobit
+ if (emin.gt.contr(j)) emin=contr(j)
+ enddo
+ emin=0.5D0*emin
+
+C Compute the contribution to SC energy and derivatives
+
+ dersc12=0.0d0
+ do j=1,nlobit
+ expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
+ escloc_i=escloc_i+expfac
+ do k=1,2
+ dersc(k)=dersc(k)+Ax(k,j)*expfac
+ enddo
+ if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
+ & +gaussc(1,2,j,it))*expfac
+ dersc(3)=0.0d0
+ enddo
+
+ dersc(1)=dersc(1)/cos(theti)**2
+ dersc12=dersc12/cos(theti)**2
+ escloci=-(dlog(escloc_i)-emin)
+ do j=1,2
+ dersc(j)=dersc(j)/escloc_i
+ enddo
+ if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
+ return
+ end
+#else
+c----------------------------------------------------------------------------------
+ subroutine esc(escloc)
+C Calculate the local energy of a side chain and its derivatives in the
+C corresponding virtual-bond valence angles THETA and the spherical angles
+C ALPHA and OMEGA derived from AM1 all-atom calculations.
+C added by Urszula Kozlowska. 07/11/2007
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.SCROT'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.VECTORS'
+ double precision x_prime(3),y_prime(3),z_prime(3)
+ & , sumene,dsc_i,dp2_i,x(65),
+ & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
+ & de_dxx,de_dyy,de_dzz,de_dt
+ double precision s1_t,s1_6_t,s2_t,s2_6_t
+ double precision
+ & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
+ & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
+ & dt_dCi(3),dt_dCi1(3)
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ delta=0.02d0*pi
+ escloc=0.0D0
+ do i=loc_start,loc_end
+ if (itype(i).eq.ntyp1) cycle
+ costtab(i+1) =dcos(theta(i+1))
+ sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
+ cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
+ sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
+ cosfac2=0.5d0/(1.0d0+costtab(i+1))
+ cosfac=dsqrt(cosfac2)
+ sinfac2=0.5d0/(1.0d0-costtab(i+1))
+ sinfac=dsqrt(sinfac2)
+ it=iabs(itype(i))
+ if (it.eq.10) goto 1
+c
+C Compute the axes of tghe local cartesian coordinates system; store in
+c x_prime, y_prime and z_prime
+c
+ do j=1,3
+ x_prime(j) = 0.00
+ y_prime(j) = 0.00
+ z_prime(j) = 0.00
+ enddo
+C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
+C & dc_norm(3,i+nres)
+ do j = 1,3
+ x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
+ y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
+ enddo
+ do j = 1,3
+ z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
+ enddo
+c write (2,*) "i",i
+c write (2,*) "x_prime",(x_prime(j),j=1,3)
+c write (2,*) "y_prime",(y_prime(j),j=1,3)
+c write (2,*) "z_prime",(z_prime(j),j=1,3)
+c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
+c & " xy",scalar(x_prime(1),y_prime(1)),
+c & " xz",scalar(x_prime(1),z_prime(1)),
+c & " yy",scalar(y_prime(1),y_prime(1)),
+c & " yz",scalar(y_prime(1),z_prime(1)),
+c & " zz",scalar(z_prime(1),z_prime(1))
+c
+C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
+C to local coordinate system. Store in xx, yy, zz.
+c
+ xx=0.0d0
+ yy=0.0d0
+ zz=0.0d0
+ do j = 1,3
+ xx = xx + x_prime(j)*dc_norm(j,i+nres)
+ yy = yy + y_prime(j)*dc_norm(j,i+nres)
+ zz = zz + z_prime(j)*dc_norm(j,i+nres)
+ enddo
+
+ xxtab(i)=xx
+ yytab(i)=yy
+ zztab(i)=zz
+C
+C Compute the energy of the ith side cbain
+C
+c write (2,*) "xx",xx," yy",yy," zz",zz
+ it=iabs(itype(i))
+ do j = 1,65
+ x(j) = sc_parmin(j,it)
+ enddo
+#ifdef CHECK_COORD
+Cc diagnostics - remove later
+ xx1 = dcos(alph(2))
+ yy1 = dsin(alph(2))*dcos(omeg(2))
+c zz1 = -dsin(alph(2))*dsin(omeg(2))
+ zz1 = -dsign(1.0d0,itype(i))*dsin(alph(2))*dsin(omeg(2))
+ write(2,'(3f8.1,3f9.3,1x,3f9.3)')
+ & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
+ & xx1,yy1,zz1
+C," --- ", xx_w,yy_w,zz_w
+c end diagnostics
+#endif
+ sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
+ & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
+ & + x(10)*yy*zz
+ sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
+ & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
+ & + x(20)*yy*zz
+ sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
+ & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
+ & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
+ & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
+ & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
+ & +x(40)*xx*yy*zz
+ sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
+ & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
+ & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
+ & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
+ & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
+ & +x(60)*xx*yy*zz
+ dsc_i = 0.743d0+x(61)
+ dp2_i = 1.9d0+x(62)
+ dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
+ & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
+ dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
+ & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
+ s1=(1+x(63))/(0.1d0 + dscp1)
+ s1_6=(1+x(64))/(0.1d0 + dscp1**6)
+ s2=(1+x(65))/(0.1d0 + dscp2)
+ s2_6=(1+x(65))/(0.1d0 + dscp2**6)
+ sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
+ & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
+c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
+c & sumene4,
+c & dscp1,dscp2,sumene
+c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ escloc = escloc + sumene
+c write (2,*) "escloc",escloc
+ if (.not. calc_grad) goto 1
+#ifdef DEBUG
+C
+C This section to check the numerical derivatives of the energy of ith side
+C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
+C #define DEBUG in the code to turn it on.
+C
+ write (2,*) "sumene =",sumene
+ aincr=1.0d-7
+ xxsave=xx
+ xx=xx+aincr
+ write (2,*) xx,yy,zz
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dxx_num=(sumenep-sumene)/aincr
+ xx=xxsave
+ write (2,*) "xx+ sumene from enesc=",sumenep
+ yysave=yy
+ yy=yy+aincr
+ write (2,*) xx,yy,zz
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dyy_num=(sumenep-sumene)/aincr
+ yy=yysave
+ write (2,*) "yy+ sumene from enesc=",sumenep
+ zzsave=zz
+ zz=zz+aincr
+ write (2,*) xx,yy,zz
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dzz_num=(sumenep-sumene)/aincr
+ zz=zzsave
+ write (2,*) "zz+ sumene from enesc=",sumenep
+ costsave=cost2tab(i+1)
+ sintsave=sint2tab(i+1)
+ cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
+ sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dt_num=(sumenep-sumene)/aincr
+ write (2,*) " t+ sumene from enesc=",sumenep
+ cost2tab(i+1)=costsave
+ sint2tab(i+1)=sintsave
+C End of diagnostics section.
+#endif
+C
+C Compute the gradient of esc
+C
+ pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
+ pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
+ pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
+ pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
+ pom_dx=dsc_i*dp2_i*cost2tab(i+1)
+ pom_dy=dsc_i*dp2_i*sint2tab(i+1)
+ pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
+ pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
+ pom1=(sumene3*sint2tab(i+1)+sumene1)
+ & *(pom_s1/dscp1+pom_s16*dscp1**4)
+ pom2=(sumene4*cost2tab(i+1)+sumene2)
+ & *(pom_s2/dscp2+pom_s26*dscp2**4)
+ sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
+ sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
+ & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
+ & +x(40)*yy*zz
+ sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
+ sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
+ & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
+ & +x(60)*yy*zz
+ de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
+ & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
+ & +(pom1+pom2)*pom_dx
+#ifdef DEBUG
+ write(2,*), "de_dxx = ", de_dxx,de_dxx_num
+#endif
+C
+ sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
+ sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
+ & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
+ & +x(40)*xx*zz
+ sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
+ sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
+ & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
+ & +x(59)*zz**2 +x(60)*xx*zz
+ de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
+ & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
+ & +(pom1-pom2)*pom_dy
+#ifdef DEBUG
+ write(2,*), "de_dyy = ", de_dyy,de_dyy_num
+#endif
+C
+ de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
+ & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
+ & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
+ & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
+ & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
+ & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
+ & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
+ & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
+#ifdef DEBUG
+ write(2,*), "de_dzz = ", de_dzz,de_dzz_num
+#endif
+C
+ de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
+ & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
+ & +pom1*pom_dt1+pom2*pom_dt2
+#ifdef DEBUG
+ write(2,*), "de_dt = ", de_dt,de_dt_num
+#endif
+c
+C
+ cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
+ cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
+ cosfac2xx=cosfac2*xx
+ sinfac2yy=sinfac2*yy
+ do k = 1,3
+ dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
+ & vbld_inv(i+1)
+ dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
+ & vbld_inv(i)
+ pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
+ pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
+c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
+c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
+c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
+c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
+ dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
+ dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
+ dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
+ dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
+ dZZ_Ci1(k)=0.0d0
+ dZZ_Ci(k)=0.0d0
+ do j=1,3
+ dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+ & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+ & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ enddo
+
+ dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
+ dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
+ dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
+c
+ dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
+ dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
+ enddo
+
+ do k=1,3
+ dXX_Ctab(k,i)=dXX_Ci(k)
+ dXX_C1tab(k,i)=dXX_Ci1(k)
+ dYY_Ctab(k,i)=dYY_Ci(k)
+ dYY_C1tab(k,i)=dYY_Ci1(k)
+ dZZ_Ctab(k,i)=dZZ_Ci(k)
+ dZZ_C1tab(k,i)=dZZ_Ci1(k)
+ dXX_XYZtab(k,i)=dXX_XYZ(k)
+ dYY_XYZtab(k,i)=dYY_XYZ(k)
+ dZZ_XYZtab(k,i)=dZZ_XYZ(k)
+ enddo
+
+ do k = 1,3
+c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
+c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
+c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
+c & dyy_ci(k)," dzz_ci",dzz_ci(k)
+c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
+c & dt_dci(k)
+c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
+c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
+ gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
+ & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
+ gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
+ & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
+ gsclocx(k,i)= de_dxx*dxx_XYZ(k)
+ & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
+ enddo
+c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
+c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
+
+C to check gradient call subroutine check_grad
+
+ 1 continue
+ enddo
+ return
+ end
+#endif
+c------------------------------------------------------------------------------
+ subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
+C
+C This procedure calculates two-body contact function g(rij) and its derivative:
+C
+C eps0ij ! x < -1
+C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
+C 0 ! x > 1
+C
+C where x=(rij-r0ij)/delta
+C
+C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
+C
+ implicit none
+ double precision rij,r0ij,eps0ij,fcont,fprimcont
+ double precision x,x2,x4,delta
+c delta=0.02D0*r0ij
+c delta=0.2D0*r0ij
+ x=(rij-r0ij)/delta
+ if (x.lt.-1.0D0) then
+ fcont=eps0ij
+ fprimcont=0.0D0
+ else if (x.le.1.0D0) then
+ x2=x*x
+ x4=x2*x2
+ fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
+ fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
+ else
+ fcont=0.0D0
+ fprimcont=0.0D0
+ endif
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine splinthet(theti,delta,ss,ssder)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ thetup=pi-delta
+ thetlow=delta
+ if (theti.gt.pipol) then
+ call gcont(theti,thetup,1.0d0,delta,ss,ssder)
+ else
+ call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
+ ssder=-ssder
+ endif
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
+ implicit none
+ double precision x,x0,delta,f0,f1,fprim0,f,fprim
+ double precision ksi,ksi2,ksi3,a1,a2,a3
+ a1=fprim0*delta/(f1-f0)
+ a2=3.0d0-2.0d0*a1
+ a3=a1-2.0d0
+ ksi=(x-x0)/delta
+ ksi2=ksi*ksi
+ ksi3=ksi2*ksi
+ f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
+ fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
+ implicit none
+ double precision x,x0,delta,f0x,f1x,fprim0x,fx
+ double precision ksi,ksi2,ksi3,a1,a2,a3
+ ksi=(x-x0)/delta
+ ksi2=ksi*ksi
+ ksi3=ksi2*ksi
+ a1=fprim0x*delta
+ a2=3*(f1x-f0x)-2*fprim0x*delta
+ a3=fprim0x*delta-2*(f1x-f0x)
+ fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
+ return
+ end
+C-----------------------------------------------------------------------------
+#ifdef CRYST_TOR
+C-----------------------------------------------------------------------------
+ subroutine etor(etors,edihcnstr,fact)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+ etors=0.0D0
+ do i=iphi_start,iphi_end
+ if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1) cycle
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ phii=phi(i)
+ gloci=0.0D0
+C Proline-Proline pair is a special case...
+ if (itori.eq.3 .and. itori1.eq.3) then
+ if (phii.gt.-dwapi3) then
+ cosphi=dcos(3*phii)
+ fac=1.0D0/(1.0D0-cosphi)
+ etorsi=v1(1,3,3)*fac
+ etorsi=etorsi+etorsi
+ etors=etors+etorsi-v1(1,3,3)
+ gloci=gloci-3*fac*etorsi*dsin(3*phii)
+ endif
+ do j=1,3
+ v1ij=v1(j+1,itori,itori1)
+ v2ij=v2(j+1,itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+ else
+ do j=1,nterm_old
+ v1ij=v1(j,itori,itori1)
+ v2ij=v2(j,itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+ endif
+ if (lprn)
+ & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+ & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
+c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
+ enddo
+! 6/20/98 - dihedral angle constraints
+ edihcnstr=0.0d0
+ do i=1,ndih_constr
+ itori=idih_constr(i)
+ phii=phi(itori)
+ difi=phii-phi0(i)
+ if (difi.gt.drange(i)) then
+ difi=difi-drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ endif
+! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
+! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+ enddo
+! write (iout,*) 'edihcnstr',edihcnstr
+ return
+ end
+c------------------------------------------------------------------------------
+#else
+ subroutine etor(etors,edihcnstr,fact)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+ etors=0.0D0
+ do i=iphi_start,iphi_end
+ if (i.le.2) cycle
+ if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
+ if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
+ if (iabs(itype(i)).eq.20) then
+ iblock=2
+ else
+ iblock=1
+ endif
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ phii=phi(i)
+ gloci=0.0D0
+C Regular cosine and sine terms
+ do j=1,nterm(itori,itori1,iblock)
+ v1ij=v1(j,itori,itori1,iblock)
+ v2ij=v2(j,itori,itori1,iblock)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ etors=etors+v1ij*cosphi+v2ij*sinphi
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+C Lorentz terms
+C v1
+C E = SUM ----------------------------------- - v1
+C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
+C
+ cosphi=dcos(0.5d0*phii)
+ sinphi=dsin(0.5d0*phii)
+ do j=1,nlor(itori,itori1,iblock)
+ vl1ij=vlor1(j,itori,itori1)
+ vl2ij=vlor2(j,itori,itori1)
+ vl3ij=vlor3(j,itori,itori1)
+ pom=vl2ij*cosphi+vl3ij*sinphi
+ pom1=1.0d0/(pom*pom+1.0d0)
+ etors=etors+vl1ij*pom1
+ pom=-pom*pom1*pom1
+ gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
+ enddo
+C Subtract the constant term
+ etors=etors-v0(itori,itori1,iblock)
+ if (lprn)
+ & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+ & (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
+c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
+ 1215 continue
+ enddo
+! 6/20/98 - dihedral angle constraints
+ edihcnstr=0.0d0
+ do i=1,ndih_constr
+ itori=idih_constr(i)
+ phii=phi(itori)
+ difi=pinorm(phii-phi0(i))
+ edihi=0.0d0
+ if (difi.gt.drange(i)) then
+ difi=difi-drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ edihi=0.25d0*ftors(i)*difi**4
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ edihi=0.25d0*ftors(i)*difi**4
+ else
+ difi=0.0d0
+ endif
+c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
+c & drange(i),edihi
+! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
+! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+ enddo
+! write (iout,*) 'edihcnstr',edihcnstr
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine etor_d(etors_d,fact2)
+C 6/23/01 Compute double torsional energy
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+ etors_d=0.0D0
+ do i=iphi_start,iphi_end-1
+ if (i.le.3) cycle
+ if ((itype(i-2).eq.ntyp1).or.itype(i-3).eq.ntyp1.or.
+ & (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1).or.
+ & (itype(i+1).eq.ntyp1)) cycle
+ if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
+ & goto 1215
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ itori2=itortyp(itype(i))
+ phii=phi(i)
+ phii1=phi(i+1)
+ gloci1=0.0D0
+ gloci2=0.0D0
+ iblock=1
+ if (iabs(itype(i+1)).eq.20) iblock=2
+C Regular cosine and sine terms
+ do j=1,ntermd_1(itori,itori1,itori2,iblock)
+ v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+ v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+ v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+ v2sij=v1s(2,j,itori,itori1,itori2,iblock)
+ cosphi1=dcos(j*phii)
+ sinphi1=dsin(j*phii)
+ cosphi2=dcos(j*phii1)
+ sinphi2=dsin(j*phii1)
+ etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
+ & v2cij*cosphi2+v2sij*sinphi2
+ gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
+ gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
+ enddo
+ do k=2,ntermd_2(itori,itori1,itori2,iblock)
+ do l=1,k-1
+ v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+ v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+ v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+ v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
+ cosphi1p2=dcos(l*phii+(k-l)*phii1)
+ cosphi1m2=dcos(l*phii-(k-l)*phii1)
+ sinphi1p2=dsin(l*phii+(k-l)*phii1)
+ sinphi1m2=dsin(l*phii-(k-l)*phii1)
+ etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
+ & v1sdij*sinphi1p2+v2sdij*sinphi1m2
+ gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
+ & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
+ gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
+ & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
+ enddo
+ enddo
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
+ gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
+ 1215 continue
+ enddo
+ return
+ end
+#endif
+c------------------------------------------------------------------------------
+ subroutine eback_sc_corr(esccor)
+c 7/21/2007 Correlations between the backbone-local and side-chain-local
+c conformational states; temporarily implemented as differences
+c between UNRES torsional potentials (dependent on three types of
+c residues) and the torsional potentials dependent on all 20 types
+c of residues computed from AM1 energy surfaces of terminally-blocked
+c amino-acid residues.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.SCCOR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+ esccor=0.0D0
+ do i=itau_start,itau_end
+ if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
+ esccor_ii=0.0D0
+ isccori=isccortyp(itype(i-2))
+ isccori1=isccortyp(itype(i-1))
+ phii=phi(i)
+ do intertyp=1,3 !intertyp
+cc Added 09 May 2012 (Adasko)
+cc Intertyp means interaction type of backbone mainchain correlation:
+c 1 = SC...Ca...Ca...Ca
+c 2 = Ca...Ca...Ca...SC
+c 3 = SC...Ca...Ca...SCi
+ gloci=0.0D0
+ if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+ & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-1).eq.ntyp1)))
+ & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+ & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+ & .or.(itype(i).eq.ntyp1)))
+ & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+ & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-3).eq.ntyp1)))) cycle
+ if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+ if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
+ & cycle
+ do j=1,nterm_sccor(isccori,isccori1)
+ v1ij=v1sccor(j,intertyp,isccori,isccori1)
+ v2ij=v2sccor(j,intertyp,isccori,isccori1)
+ cosphi=dcos(j*tauangle(intertyp,i))
+ sinphi=dsin(j*tauangle(intertyp,i))
+ esccor=esccor+v1ij*cosphi+v2ij*sinphi
+c gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+c write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
+c gloc_sc(intertyp,i-3)=gloc_sc(intertyp,i-3)+wsccor*gloci
+ if (lprn)
+ & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+ & (v1sccor(j,1,itori,itori1),j=1,6),
+ & (v2sccor(j,1,itori,itori1),j=1,6)
+ gsccor_loc(i-3)=gloci
+ enddo !intertyp
+ enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine multibody(ecorr)
+C This subroutine calculates multi-body contributions to energy following
+C the idea of Skolnick et al. If side chains I and J make a contact and
+C at the same time side chains I+1 and J+1 make a contact, an extra
+C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ double precision gx(3),gx1(3)
+ logical lprn
+
+C Set lprn=.true. for debugging
+ lprn=.false.
+
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(i2,20(1x,i2,f10.5))')
+ & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
+ enddo
+ endif
+ ecorr=0.0D0
+ do i=nnt,nct
+ do j=1,3
+ gradcorr(j,i)=0.0D0
+ gradxorr(j,i)=0.0D0
+ enddo
+ enddo
+ do i=nnt,nct-2
+
+ DO ISHIFT = 3,4
+
+ i1=i+ishift
+ num_conti=num_cont(i)
+ num_conti1=num_cont(i1)
+ do jj=1,num_conti
+ j=jcont(jj,i)
+ do kk=1,num_conti1
+ j1=jcont(kk,i1)
+ if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
+cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+cd & ' ishift=',ishift
+C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
+C The system gains extra energy.
+ ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
+ endif ! j1==j+-ishift
+ enddo ! kk
+ enddo ! jj
+
+ ENDDO ! ISHIFT
+
+ enddo ! i
+ return
+ end
+c------------------------------------------------------------------------------
+ double precision function esccorr(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ double precision gx(3),gx1(3)
+ logical lprn
+ lprn=.false.
+ eij=facont(jj,i)
+ ekl=facont(kk,k)
+cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
+C Calculate the multi-body contribution to energy.
+C Calculate multi-body contributions to the gradient.
+cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
+cd & k,l,(gacont(m,kk,k),m=1,3)
+ do m=1,3
+ gx(m) =ekl*gacont(m,jj,i)
+ gx1(m)=eij*gacont(m,kk,k)
+ gradxorr(m,i)=gradxorr(m,i)-gx(m)
+ gradxorr(m,j)=gradxorr(m,j)+gx(m)
+ gradxorr(m,k)=gradxorr(m,k)-gx1(m)
+ gradxorr(m,l)=gradxorr(m,l)+gx1(m)
+ enddo
+ do m=i,j-1
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
+ enddo
+ enddo
+ do m=k,l-1
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
+ enddo
+ enddo
+ esccorr=-eij*ekl
+ return
+ end
+c------------------------------------------------------------------------------
+#ifdef MPL
+ subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ integer dimen1,dimen2,atom,indx
+ double precision buffer(dimen1,dimen2)
+ double precision zapas
+ common /contacts_hb/ zapas(3,20,maxres,7),
+ & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
+ & num_cont_hb(maxres),jcont_hb(20,maxres)
+ num_kont=num_cont_hb(atom)
+ do i=1,num_kont
+ do k=1,7
+ do j=1,3
+ buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
+ enddo ! j
+ enddo ! k
+ buffer(i,indx+22)=facont_hb(i,atom)
+ buffer(i,indx+23)=ees0p(i,atom)
+ buffer(i,indx+24)=ees0m(i,atom)
+ buffer(i,indx+25)=dfloat(jcont_hb(i,atom))
+ enddo ! i
+ buffer(1,indx+26)=dfloat(num_kont)
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ integer dimen1,dimen2,atom,indx
+ double precision buffer(dimen1,dimen2)
+ double precision zapas
+ common /contacts_hb/ zapas(3,ntyp,maxres,7),
+ & facont_hb(ntyp,maxres),ees0p(ntyp,maxres),ees0m(ntyp,maxres),
+ & num_cont_hb(maxres),jcont_hb(ntyp,maxres)
+ num_kont=buffer(1,indx+26)
+ num_kont_old=num_cont_hb(atom)
+ num_cont_hb(atom)=num_kont+num_kont_old
+ do i=1,num_kont
+ ii=i+num_kont_old
+ do k=1,7
+ do j=1,3
+ zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
+ enddo ! j
+ enddo ! k
+ facont_hb(ii,atom)=buffer(i,indx+22)
+ ees0p(ii,atom)=buffer(i,indx+23)
+ ees0m(ii,atom)=buffer(i,indx+24)
+ jcont_hb(ii,atom)=buffer(i,indx+25)
+ enddo ! i
+ return
+ end
+c------------------------------------------------------------------------------
+#endif
+ subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
+C This subroutine calculates multi-body contributions to hydrogen-bonding
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+#ifdef MPL
+ include 'COMMON.INFO'
+#endif
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MPL
+ parameter (max_cont=maxconts)
+ parameter (max_dim=2*(8*3+2))
+ parameter (msglen1=max_cont*max_dim*4)
+ parameter (msglen2=2*msglen1)
+ integer source,CorrelType,CorrelID,Error
+ double precision buffer(max_cont,max_dim)
+#endif
+ double precision gx(3),gx1(3)
+ logical lprn,ldone
+
+C Set lprn=.true. for debugging
+ lprn=.false.
+#ifdef MPL
+ n_corr=0
+ n_corr1=0
+ if (fgProcs.le.1) goto 30
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i2,f5.2))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
+ & j=1,num_cont_hb(i))
+ enddo
+ endif
+C Caution! Following code assumes that electrostatic interactions concerning
+C a given atom are split among at most two processors!
+ CorrelType=477
+ CorrelID=MyID+1
+ ldone=.false.
+ do i=1,max_cont
+ do j=1,max_dim
+ buffer(i,j)=0.0D0
+ enddo
+ enddo
+ mm=mod(MyRank,2)
+cd write (iout,*) 'MyRank',MyRank,' mm',mm
+ if (mm) 20,20,10
+ 10 continue
+cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
+ if (MyRank.gt.0) then
+C Send correlation contributions to the preceding processor
+ msglen=msglen1
+ nn=num_cont_hb(iatel_s)
+ call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
+cd write (iout,*) 'The BUFFER array:'
+cd do i=1,nn
+cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
+cd enddo
+ if (ielstart(iatel_s).gt.iatel_s+ispp) then
+ msglen=msglen2
+ call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
+C Clear the contacts of the atom passed to the neighboring processor
+ nn=num_cont_hb(iatel_s+1)
+cd do i=1,nn
+cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
+cd enddo
+ num_cont_hb(iatel_s)=0
+ endif
+cd write (iout,*) 'Processor ',MyID,MyRank,
+cd & ' is sending correlation contribution to processor',MyID-1,
+cd & ' msglen=',msglen
+cd write (*,*) 'Processor ',MyID,MyRank,
+cd & ' is sending correlation contribution to processor',MyID-1,
+cd & ' msglen=',msglen,' CorrelType=',CorrelType
+ call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
+cd write (iout,*) 'Processor ',MyID,
+cd & ' has sent correlation contribution to processor',MyID-1,
+cd & ' msglen=',msglen,' CorrelID=',CorrelID
+cd write (*,*) 'Processor ',MyID,
+cd & ' has sent correlation contribution to processor',MyID-1,
+cd & ' msglen=',msglen,' CorrelID=',CorrelID
+ msglen=msglen1
+ endif ! (MyRank.gt.0)
+ if (ldone) goto 30
+ ldone=.true.
+ 20 continue
+cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
+ if (MyRank.lt.fgProcs-1) then
+C Receive correlation contributions from the next processor
+ msglen=msglen1
+ if (ielend(iatel_e).lt.nct-1) msglen=msglen2
+cd write (iout,*) 'Processor',MyID,
+cd & ' is receiving correlation contribution from processor',MyID+1,
+cd & ' msglen=',msglen,' CorrelType=',CorrelType
+cd write (*,*) 'Processor',MyID,
+cd & ' is receiving correlation contribution from processor',MyID+1,
+cd & ' msglen=',msglen,' CorrelType=',CorrelType
+ nbytes=-1
+ do while (nbytes.le.0)
+ call mp_probe(MyID+1,CorrelType,nbytes)
+ enddo
+cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
+ call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
+cd write (iout,*) 'Processor',MyID,
+cd & ' has received correlation contribution from processor',MyID+1,
+cd & ' msglen=',msglen,' nbytes=',nbytes
+cd write (iout,*) 'The received BUFFER array:'
+cd do i=1,max_cont
+cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
+cd enddo
+ if (msglen.eq.msglen1) then
+ call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
+ else if (msglen.eq.msglen2) then
+ call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
+ call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
+ else
+ write (iout,*)
+ & 'ERROR!!!! message length changed while processing correlations.'
+ write (*,*)
+ & 'ERROR!!!! message length changed while processing correlations.'
+ call mp_stopall(Error)
+ endif ! msglen.eq.msglen1
+ endif ! MyRank.lt.fgProcs-1
+ if (ldone) goto 30
+ ldone=.true.
+ goto 10
+ 30 continue
+#endif
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i2,f5.2))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
+ & j=1,num_cont_hb(i))
+ enddo
+ endif
+ ecorr=0.0D0
+C Remove the loop below after debugging !!!
+ do i=nnt,nct
+ do j=1,3
+ gradcorr(j,i)=0.0D0
+ gradxorr(j,i)=0.0D0
+ enddo
+ enddo
+C Calculate the local-electrostatic correlation terms
+ do i=iatel_s,iatel_e+1
+ i1=i+1
+ num_conti=num_cont_hb(i)
+ num_conti1=num_cont_hb(i+1)
+ do jj=1,num_conti
+ j=jcont_hb(jj,i)
+ do kk=1,num_conti1
+ j1=jcont_hb(kk,i1)
+c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+ if (j1.eq.j+1 .or. j1.eq.j-1) then
+C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
+C The system gains extra energy.
+ ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
+ n_corr=n_corr+1
+ else if (j1.eq.j) then
+C Contacts I-J and I-(J+1) occur simultaneously.
+C The system loses extra energy.
+c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
+ endif
+ enddo ! kk
+ do kk=1,num_conti
+ j1=jcont_hb(kk,i)
+c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+ if (j1.eq.j+1) then
+C Contacts I-J and (I+1)-J occur simultaneously.
+C The system loses extra energy.
+c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
+ endif ! j1==j+1
+ enddo ! kk
+ enddo ! jj
+ enddo ! i
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
+ & n_corr1)
+C This subroutine calculates multi-body contributions to hydrogen-bonding
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+#ifdef MPL
+ include 'COMMON.INFO'
+#endif
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MPL
+ parameter (max_cont=maxconts)
+ parameter (max_dim=2*(8*3+2))
+ parameter (msglen1=max_cont*max_dim*4)
+ parameter (msglen2=2*msglen1)
+ integer source,CorrelType,CorrelID,Error
+ double precision buffer(max_cont,max_dim)
+#endif
+ double precision gx(3),gx1(3)
+ logical lprn,ldone
+
+C Set lprn=.true. for debugging
+ lprn=.false.
+ eturn6=0.0d0
+#ifdef MPL
+ n_corr=0
+ n_corr1=0
+ if (fgProcs.le.1) goto 30
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i2,f5.2))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
+ & j=1,num_cont_hb(i))
+ enddo
+ endif
+C Caution! Following code assumes that electrostatic interactions concerning
+C a given atom are split among at most two processors!
+ CorrelType=477
+ CorrelID=MyID+1
+ ldone=.false.
+ do i=1,max_cont
+ do j=1,max_dim
+ buffer(i,j)=0.0D0
+ enddo
+ enddo
+ mm=mod(MyRank,2)
+cd write (iout,*) 'MyRank',MyRank,' mm',mm
+ if (mm) 20,20,10
+ 10 continue
+cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
+ if (MyRank.gt.0) then
+C Send correlation contributions to the preceding processor
+ msglen=msglen1
+ nn=num_cont_hb(iatel_s)
+ call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
+cd write (iout,*) 'The BUFFER array:'
+cd do i=1,nn
+cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
+cd enddo
+ if (ielstart(iatel_s).gt.iatel_s+ispp) then
+ msglen=msglen2
+ call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
+C Clear the contacts of the atom passed to the neighboring processor
+ nn=num_cont_hb(iatel_s+1)
+cd do i=1,nn
+cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
+cd enddo
+ num_cont_hb(iatel_s)=0
+ endif
+cd write (iout,*) 'Processor ',MyID,MyRank,
+cd & ' is sending correlation contribution to processor',MyID-1,
+cd & ' msglen=',msglen
+cd write (*,*) 'Processor ',MyID,MyRank,
+cd & ' is sending correlation contribution to processor',MyID-1,
+cd & ' msglen=',msglen,' CorrelType=',CorrelType
+ call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
+cd write (iout,*) 'Processor ',MyID,
+cd & ' has sent correlation contribution to processor',MyID-1,
+cd & ' msglen=',msglen,' CorrelID=',CorrelID
+cd write (*,*) 'Processor ',MyID,
+cd & ' has sent correlation contribution to processor',MyID-1,
+cd & ' msglen=',msglen,' CorrelID=',CorrelID
+ msglen=msglen1
+ endif ! (MyRank.gt.0)
+ if (ldone) goto 30
+ ldone=.true.
+ 20 continue
+cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
+ if (MyRank.lt.fgProcs-1) then
+C Receive correlation contributions from the next processor
+ msglen=msglen1
+ if (ielend(iatel_e).lt.nct-1) msglen=msglen2
+cd write (iout,*) 'Processor',MyID,
+cd & ' is receiving correlation contribution from processor',MyID+1,
+cd & ' msglen=',msglen,' CorrelType=',CorrelType
+cd write (*,*) 'Processor',MyID,
+cd & ' is receiving correlation contribution from processor',MyID+1,
+cd & ' msglen=',msglen,' CorrelType=',CorrelType
+ nbytes=-1
+ do while (nbytes.le.0)
+ call mp_probe(MyID+1,CorrelType,nbytes)
+ enddo
+cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
+ call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
+cd write (iout,*) 'Processor',MyID,
+cd & ' has received correlation contribution from processor',MyID+1,
+cd & ' msglen=',msglen,' nbytes=',nbytes
+cd write (iout,*) 'The received BUFFER array:'
+cd do i=1,max_cont
+cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
+cd enddo
+ if (msglen.eq.msglen1) then
+ call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
+ else if (msglen.eq.msglen2) then
+ call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
+ call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
+ else
+ write (iout,*)
+ & 'ERROR!!!! message length changed while processing correlations.'
+ write (*,*)
+ & 'ERROR!!!! message length changed while processing correlations.'
+ call mp_stopall(Error)
+ endif ! msglen.eq.msglen1
+ endif ! MyRank.lt.fgProcs-1
+ if (ldone) goto 30
+ ldone=.true.
+ goto 10
+ 30 continue
+#endif
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i2,f5.2))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
+ & j=1,num_cont_hb(i))
+ enddo
+ endif
+ ecorr=0.0D0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+C Remove the loop below after debugging !!!
+ do i=nnt,nct
+ do j=1,3
+ gradcorr(j,i)=0.0D0
+ gradxorr(j,i)=0.0D0
+ enddo
+ enddo
+C Calculate the dipole-dipole interaction energies
+ if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
+ do i=iatel_s,iatel_e+1
+ num_conti=num_cont_hb(i)
+ do jj=1,num_conti
+ j=jcont_hb(jj,i)
+ call dipole(i,j,jj)
+ enddo
+ enddo
+ endif
+C Calculate the local-electrostatic correlation terms
+ do i=iatel_s,iatel_e+1
+ i1=i+1
+ num_conti=num_cont_hb(i)
+ num_conti1=num_cont_hb(i+1)
+ do jj=1,num_conti
+ j=jcont_hb(jj,i)
+ do kk=1,num_conti1
+ j1=jcont_hb(kk,i1)
+c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+ if (j1.eq.j+1 .or. j1.eq.j-1) then
+C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
+C The system gains extra energy.
+ n_corr=n_corr+1
+ sqd1=dsqrt(d_cont(jj,i))
+ sqd2=dsqrt(d_cont(kk,i1))
+ sred_geom = sqd1*sqd2
+ IF (sred_geom.lt.cutoff_corr) THEN
+ call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
+ & ekont,fprimcont)
+c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+ fac_prim1=0.5d0*sqd2/sqd1*fprimcont
+ fac_prim2=0.5d0*sqd1/sqd2*fprimcont
+ do l=1,3
+ g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
+ g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
+ enddo
+ n_corr1=n_corr1+1
+cd write (iout,*) 'sred_geom=',sred_geom,
+cd & ' ekont=',ekont,' fprim=',fprimcont
+ call calc_eello(i,j,i+1,j1,jj,kk)
+ if (wcorr4.gt.0.0d0)
+ & ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
+ if (wcorr5.gt.0.0d0)
+ & ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
+c print *,"wcorr5",ecorr5
+cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
+cd write(2,*)'ijkl',i,j,i+1,j1
+ if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
+ & .or. wturn6.eq.0.0d0))then
+cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
+ ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
+cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
+cd & 'ecorr6=',ecorr6
+cd write (iout,'(4e15.5)') sred_geom,
+cd & dabs(eello4(i,j,i+1,j1,jj,kk)),
+cd & dabs(eello5(i,j,i+1,j1,jj,kk)),
+cd & dabs(eello6(i,j,i+1,j1,jj,kk))
+ else if (wturn6.gt.0.0d0
+ & .and. (j.eq.i+4 .and. j1.eq.i+3)) then
+cd write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
+ eturn6=eturn6+eello_turn6(i,jj,kk)
+cd write (2,*) 'multibody_eello:eturn6',eturn6
+ endif
+ ENDIF
+1111 continue
+ else if (j1.eq.j) then
+C Contacts I-J and I-(J+1) occur simultaneously.
+C The system loses extra energy.
+c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
+ endif
+ enddo ! kk
+ do kk=1,num_conti
+ j1=jcont_hb(kk,i)
+c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+ if (j1.eq.j+1) then
+C Contacts I-J and (I+1)-J occur simultaneously.
+C The system loses extra energy.
+c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
+ endif ! j1==j+1
+ enddo ! kk
+ enddo ! jj
+ enddo ! i
+ return
+ end
+c------------------------------------------------------------------------------
+ double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.SHIELD'
+
+ double precision gx(3),gx1(3)
+ logical lprn
+ lprn=.false.
+ eij=facont_hb(jj,i)
+ ekl=facont_hb(kk,k)
+ ees0pij=ees0p(jj,i)
+ ees0pkl=ees0p(kk,k)
+ ees0mij=ees0m(jj,i)
+ ees0mkl=ees0m(kk,k)
+ ekont=eij*ekl
+ ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
+cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
+C Following 4 lines for diagnostics.
+cd ees0pkl=0.0D0
+cd ees0pij=1.0D0
+cd ees0mkl=0.0D0
+cd ees0mij=1.0D0
+c write (iout,*)'Contacts have occurred for peptide groups',i,j,
+c & ' and',k,l
+c write (iout,*)'Contacts have occurred for peptide groups',
+c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
+c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
+C Calculate the multi-body contribution to energy.
+ ecorr=ecorr+ekont*ees
+ if (calc_grad) then
+C Calculate multi-body contributions to the gradient.
+ do ll=1,3
+ ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
+ gradcorr(ll,i)=gradcorr(ll,i)+ghalf
+ & -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
+ & coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
+ gradcorr(ll,j)=gradcorr(ll,j)+ghalf
+ & -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
+ & coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
+ ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
+ gradcorr(ll,k)=gradcorr(ll,k)+ghalf
+ & -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
+ & coeffm*ees0mij*gacontm_hb1(ll,kk,k))
+ gradcorr(ll,l)=gradcorr(ll,l)+ghalf
+ & -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
+ & coeffm*ees0mij*gacontm_hb2(ll,kk,k))
+ enddo
+ do m=i+1,j-1
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+
+ & ees*ekl*gacont_hbr(ll,jj,i)-
+ & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
+ & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
+ enddo
+ enddo
+ do m=k+1,l-1
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+
+ & ees*eij*gacont_hbr(ll,kk,k)-
+ & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
+ & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
+ enddo
+ enddo
+ if (shield_mode.gt.0) then
+ j=ees0plist(jj,i)
+ l=ees0plist(kk,k)
+C print *,i,j,fac_shield(i),fac_shield(j),
+C &fac_shield(k),fac_shield(l)
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (fac_shield(k).gt.0).and.(fac_shield(l).gt.0)) then
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do m=1,3
+ rlocshield=grad_shield_side(m,ilist,i)*ehbcorr/fac_shield(i)
+C & *2.0
+ gshieldx_ec(m,iresshield)=gshieldx_ec(m,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(m,ilist,i)*ehbcorr/fac_shield(i)
+ gshieldc_ec(m,iresshield-1)=gshieldc_ec(m,iresshield-1)
+ &+rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do m=1,3
+ rlocshield=grad_shield_side(m,ilist,j)*ehbcorr/fac_shield(j)
+C & *2.0
+ gshieldx_ec(m,iresshield)=gshieldx_ec(m,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(m,ilist,j)*ehbcorr/fac_shield(j)
+ gshieldc_ec(m,iresshield-1)=gshieldc_ec(m,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(k)
+ iresshield=shield_list(ilist,k)
+ do m=1,3
+ rlocshield=grad_shield_side(m,ilist,k)*ehbcorr/fac_shield(k)
+C & *2.0
+ gshieldx_ec(m,iresshield)=gshieldx_ec(m,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(m,ilist,k)*ehbcorr/fac_shield(k)
+ gshieldc_ec(m,iresshield-1)=gshieldc_ec(m,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(l)
+ iresshield=shield_list(ilist,l)
+ do m=1,3
+ rlocshield=grad_shield_side(m,ilist,l)*ehbcorr/fac_shield(l)
+C & *2.0
+ gshieldx_ec(m,iresshield)=gshieldx_ec(m,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(m,ilist,l)*ehbcorr/fac_shield(l)
+ gshieldc_ec(m,iresshield-1)=gshieldc_ec(m,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+C print *,gshieldx(m,iresshield)
+ do m=1,3
+ gshieldc_ec(m,i)=gshieldc_ec(m,i)+
+ & grad_shield(m,i)*ehbcorr/fac_shield(i)
+ gshieldc_ec(m,j)=gshieldc_ec(m,j)+
+ & grad_shield(m,j)*ehbcorr/fac_shield(j)
+ gshieldc_ec(m,i-1)=gshieldc_ec(m,i-1)+
+ & grad_shield(m,i)*ehbcorr/fac_shield(i)
+ gshieldc_ec(m,j-1)=gshieldc_ec(m,j-1)+
+ & grad_shield(m,j)*ehbcorr/fac_shield(j)
+
+ gshieldc_ec(m,k)=gshieldc_ec(m,k)+
+ & grad_shield(m,k)*ehbcorr/fac_shield(k)
+ gshieldc_ec(m,l)=gshieldc_ec(m,l)+
+ & grad_shield(m,l)*ehbcorr/fac_shield(l)
+ gshieldc_ec(m,k-1)=gshieldc_ec(m,k-1)+
+ & grad_shield(m,k)*ehbcorr/fac_shield(k)
+ gshieldc_ec(m,l-1)=gshieldc_ec(m,l-1)+
+ & grad_shield(m,l)*ehbcorr/fac_shield(l)
+
+ enddo
+ endif
+ endif
+ endif
+ ehbcorr=ekont*ees
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine dipole(i,j,jj)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
+ & auxmat(2,2)
+ iti1 = itortyp(itype(i+1))
+ if (j.lt.nres-1) then
+ if (itype(j).le.ntyp) then
+ itj1 = itortyp(itype(j+1))
+ else
+ itj1=ntortyp+1
+ endif
+ else
+ itj1=ntortyp+1
+ endif
+ do iii=1,2
+ dipi(iii,1)=Ub2(iii,i)
+ dipderi(iii)=Ub2der(iii,i)
+ dipi(iii,2)=b1(iii,iti1)
+ dipj(iii,1)=Ub2(iii,j)
+ dipderj(iii)=Ub2der(iii,j)
+ dipj(iii,2)=b1(iii,itj1)
+ enddo
+ kkk=0
+ do iii=1,2
+ call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
+ do jjj=1,2
+ kkk=kkk+1
+ dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
+ enddo
+ enddo
+ if (.not.calc_grad) return
+ do kkk=1,5
+ do lll=1,3
+ mmm=0
+ do iii=1,2
+ call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
+ & auxvec(1))
+ do jjj=1,2
+ mmm=mmm+1
+ dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
+ enddo
+ enddo
+ enddo
+ enddo
+ call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
+ call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
+ do iii=1,2
+ dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
+ enddo
+ call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
+ do iii=1,2
+ dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine calc_eello(i,j,k,l,jj,kk)
+C
+C This subroutine computes matrices and vectors needed to calculate
+C the fourth-, fifth-, and sixth-order local-electrostatic terms.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
+ & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
+ logical lprn
+ common /kutas/ lprn
+cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
+cd & ' jj=',jj,' kk=',kk
+cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
+ do iii=1,2
+ do jjj=1,2
+ aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
+ aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
+ enddo
+ enddo
+ call transpose2(aa1(1,1),aa1t(1,1))
+ call transpose2(aa2(1,1),aa2t(1,1))
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
+ & aa1tder(1,1,lll,kkk))
+ call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
+ & aa2tder(1,1,lll,kkk))
+ enddo
+ enddo
+ if (l.eq.j+1) then
+C parallel orientation of the two CA-CA-CA frames.
+c if (i.gt.1) then
+ if (i.gt.1 .and. itype(i).le.ntyp) then
+ iti=itortyp(itype(i))
+ else
+ iti=ntortyp+1
+ endif
+ itk1=itortyp(itype(k+1))
+ itj=itortyp(itype(j))
+c if (l.lt.nres-1) then
+ if (l.lt.nres-1 .and. itype(l+1).le.ntyp) then
+ itl1=itortyp(itype(l+1))
+ else
+ itl1=ntortyp+1
+ endif
+C A1 kernel(j+1) A2T
+cd do iii=1,2
+cd write (iout,'(3f10.5,5x,3f10.5)')
+cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
+cd enddo
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
+ & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0) THEN
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
+ & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
+ & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
+ & ADtEAderx(1,1,1,1,1,1))
+ lprn=.false.
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
+ & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
+ & ADtEA1derx(1,1,1,1,1,1))
+ ENDIF
+C End 6-th order cumulants
+cd lprn=.false.
+cd if (lprn) then
+cd write (2,*) 'In calc_eello6'
+cd do iii=1,2
+cd write (2,*) 'iii=',iii
+cd do kkk=1,5
+cd write (2,*) 'kkk=',kkk
+cd do jjj=1,2
+cd write (2,'(3(2f10.5),5x)')
+cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
+cd enddo
+cd enddo
+cd enddo
+cd endif
+ call transpose2(EUgder(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
+ call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
+ & EAEAderx(1,1,lll,kkk,iii,1))
+ enddo
+ enddo
+ enddo
+C A1T kernel(i+1) A2
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
+ & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0) THEN
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
+ & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
+ & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
+ & ADtEAderx(1,1,1,1,1,2))
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
+ & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
+ & ADtEA1derx(1,1,1,1,1,2))
+ ENDIF
+C End 6-th order cumulants
+ call transpose2(EUgder(1,1,l),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
+ call transpose2(EUg(1,1,l),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & EAEAderx(1,1,lll,kkk,iii,2))
+ enddo
+ enddo
+ enddo
+C AEAb1 and AEAb2
+C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
+C They are needed only when the fifth- or the sixth-order cumulants are
+C indluded.
+ IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
+ call transpose2(AEA(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
+ call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
+ call transpose2(AEAderg(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
+ call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
+ call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
+ call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
+ call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
+ call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
+ call transpose2(AEA(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
+ call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
+ call transpose2(AEAderg(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
+ call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
+ call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
+ call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
+ call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
+ call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
+C Calculate the Cartesian derivatives of the vectors.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),
+ & AEAb1derx(1,lll,kkk,iii,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),
+ & AEAb2derx(1,lll,kkk,iii,1,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
+ & AEAb1derx(1,lll,kkk,iii,2,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
+ & AEAb2derx(1,lll,kkk,iii,2,1))
+ call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itj),
+ & AEAb1derx(1,lll,kkk,iii,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,j),
+ & AEAb2derx(1,lll,kkk,iii,1,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
+ & AEAb1derx(1,lll,kkk,iii,2,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
+ & AEAb2derx(1,lll,kkk,iii,2,2))
+ enddo
+ enddo
+ enddo
+ ENDIF
+C End vectors
+ else
+C Antiparallel orientation of the two CA-CA-CA frames.
+c if (i.gt.1) then
+ if (i.gt.1 .and. itype(i).le.ntyp) then
+ iti=itortyp(itype(i))
+ else
+ iti=ntortyp+1
+ endif
+ itk1=itortyp(itype(k+1))
+ itl=itortyp(itype(l))
+ itj=itortyp(itype(j))
+c if (j.lt.nres-1) then
+ if (j.lt.nres-1 .and. itype(j+1).le.ntyp) then
+ itj1=itortyp(itype(j+1))
+ else
+ itj1=ntortyp+1
+ endif
+C A2 kernel(j-1)T A1T
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
+ & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
+ & j.eq.i+4 .and. l.eq.i+3)) THEN
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
+ & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
+ call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
+ & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
+ & ADtEAderx(1,1,1,1,1,1))
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
+ & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
+ & ADtEA1derx(1,1,1,1,1,1))
+ ENDIF
+C End 6-th order cumulants
+ call transpose2(EUgder(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
+ call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
+ & EAEAderx(1,1,lll,kkk,iii,1))
+ enddo
+ enddo
+ enddo
+C A2T kernel(i+1)T A1
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
+ & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
+ & j.eq.i+4 .and. l.eq.i+3)) THEN
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
+ & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
+ & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
+ & ADtEAderx(1,1,1,1,1,2))
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
+ & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
+ & ADtEA1derx(1,1,1,1,1,2))
+ ENDIF
+C End 6-th order cumulants
+ call transpose2(EUgder(1,1,j),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
+ call transpose2(EUg(1,1,j),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & EAEAderx(1,1,lll,kkk,iii,2))
+ enddo
+ enddo
+ enddo
+C AEAb1 and AEAb2
+C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
+C They are needed only when the fifth- or the sixth-order cumulants are
+C indluded.
+ IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
+ & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
+ call transpose2(AEA(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
+ call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
+ call transpose2(AEAderg(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
+ call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
+ call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
+ call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
+ call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
+ call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
+ call transpose2(AEA(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
+ call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
+ call transpose2(AEAderg(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
+ call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
+ call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
+ call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
+ call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
+ call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
+C Calculate the Cartesian derivatives of the vectors.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),
+ & AEAb1derx(1,lll,kkk,iii,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),
+ & AEAb2derx(1,lll,kkk,iii,1,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
+ & AEAb1derx(1,lll,kkk,iii,2,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
+ & AEAb2derx(1,lll,kkk,iii,2,1))
+ call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itl),
+ & AEAb1derx(1,lll,kkk,iii,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,l),
+ & AEAb2derx(1,lll,kkk,iii,1,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
+ & AEAb1derx(1,lll,kkk,iii,2,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
+ & AEAb2derx(1,lll,kkk,iii,2,2))
+ enddo
+ enddo
+ enddo
+ ENDIF
+C End vectors
+ endif
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
+ & KK,KKderg,AKA,AKAderg,AKAderx)
+ implicit none
+ integer nderg
+ logical transp
+ double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
+ & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
+ & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
+ integer iii,kkk,lll
+ integer jjj,mmm
+ logical lprn
+ common /kutas/ lprn
+ call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
+ do iii=1,nderg
+ call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
+ & AKAderg(1,1,iii))
+ enddo
+cd if (lprn) write (2,*) 'In kernel'
+ do kkk=1,5
+cd if (lprn) write (2,*) 'kkk=',kkk
+ do lll=1,3
+ call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
+ & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
+cd if (lprn) then
+cd write (2,*) 'lll=',lll
+cd write (2,*) 'iii=1'
+cd do jjj=1,2
+cd write (2,'(3(2f10.5),5x)')
+cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
+cd enddo
+cd endif
+ call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
+ & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
+cd if (lprn) then
+cd write (2,*) 'lll=',lll
+cd write (2,*) 'iii=2'
+cd do jjj=1,2
+cd write (2,'(3(2f10.5),5x)')
+cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
+cd enddo
+cd endif
+ enddo
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ double precision function eello4(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision pizda(2,2),ggg1(3),ggg2(3)
+cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
+cd eello4=0.0d0
+cd return
+cd endif
+cd print *,'eello4:',i,j,k,l,jj,kk
+cd write (2,*) 'i',i,' j',j,' k',k,' l',l
+cd call checkint4(i,j,k,l,jj,kk,eel4_num)
+cold eij=facont_hb(jj,i)
+cold ekl=facont_hb(kk,k)
+cold ekont=eij*ekl
+ eel4=-EAEA(1,1,1)-EAEA(2,2,1)
+ if (calc_grad) then
+cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
+ gcorr_loc(k-1)=gcorr_loc(k-1)
+ & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
+ if (l.eq.j+1) then
+ gcorr_loc(l-1)=gcorr_loc(l-1)
+ & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
+ else
+ gcorr_loc(j-1)=gcorr_loc(j-1)
+ & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
+ endif
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
+ & -EAEAderx(2,2,lll,kkk,iii,1)
+cd derx(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd gcorr_loc(l-1)=0.0d0
+cd gcorr_loc(j-1)=0.0d0
+cd gcorr_loc(k-1)=0.0d0
+cd eel4=1.0d0
+cd write (iout,*)'Contacts have occurred for peptide groups',
+cd & i,j,' fcont:',eij,' eij',' and ',k,l,
+cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+ do ll=1,3
+cold ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
+ ggg1(ll)=eel4*g_contij(ll,1)
+ ggg2(ll)=eel4*g_contij(ll,2)
+ ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
+ gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
+ gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
+ gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
+cold ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
+ ghalf=0.5d0*ggg2(ll)
+cd ghalf=0.0d0
+ gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
+ gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
+ gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
+ gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
+ enddo
+cd goto 1112
+ do m=i+1,j-1
+ do ll=1,3
+cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
+ gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
+ enddo
+ enddo
+ do m=k+1,l-1
+ do ll=1,3
+cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
+ gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
+ enddo
+ enddo
+1112 continue
+ do m=i+2,j2
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
+ enddo
+ enddo
+ do m=k+2,l2
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
+ enddo
+ enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,gcorr_loc(iii)
+cd enddo
+ endif
+ eello4=ekont*eel4
+cd write (2,*) 'ekont',ekont
+cd write (iout,*) 'eello4',ekont*eel4
+ return
+ end
+C---------------------------------------------------------------------------
+ double precision function eello5(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
+ double precision ggg1(3),ggg2(3)
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel chains C
+C C
+C o o o o C
+C /l\ / \ \ / \ / \ / C
+C / \ / \ \ / \ / \ / C
+C j| o |l1 | o | o| o | | o |o C
+C \ |/k\| |/ \| / |/ \| |/ \| C
+C \i/ \ / \ / / \ / \ C
+C o k1 o C
+C (I) (II) (III) (IV) C
+C C
+C eello5_1 eello5_2 eello5_3 eello5_4 C
+C C
+C Antiparallel chains C
+C C
+C o o o o C
+C /j\ / \ \ / \ / \ / C
+C / \ / \ \ / \ / \ / C
+C j1| o |l | o | o| o | | o |o C
+C \ |/k\| |/ \| / |/ \| |/ \| C
+C \i/ \ / \ / / \ / \ C
+C o k1 o C
+C (I) (II) (III) (IV) C
+C C
+C eello5_1 eello5_2 eello5_3 eello5_4 C
+C C
+C o denotes a local interaction, vertical lines an electrostatic interaction. C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
+cd eello5=0.0d0
+cd return
+cd endif
+cd write (iout,*)
+cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+ itk=itortyp(itype(k))
+ itl=itortyp(itype(l))
+ itj=itortyp(itype(j))
+ eello5_1=0.0d0
+ eello5_2=0.0d0
+ eello5_3=0.0d0
+ eello5_4=0.0d0
+cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
+cd & eel5_3_num,eel5_4_num)
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd eij=facont_hb(jj,i)
+cd ekl=facont_hb(kk,k)
+cd ekont=eij*ekl
+cd write (iout,*)'Contacts have occurred for peptide groups',
+cd & i,j,' fcont:',eij,' eij',' and ',k,l
+cd goto 1111
+C Contribution from the graph I.
+cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
+cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
+ & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
+ call transpose2(EUgder(1,1,k),auxmat1(1,1))
+ call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
+ call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ if (l.eq.j+1) then
+ if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
+ else
+ if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
+ endif
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
+ enddo
+ enddo
+ enddo
+c goto 1112
+ endif
+c1111 continue
+C Contribution from graph II
+ call transpose2(EE(1,1,itk),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
+ call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ if (l.eq.j+1) then
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
+ else
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
+ endif
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k))
+ enddo
+ enddo
+ enddo
+cd goto 1112
+ endif
+cd1111 continue
+ if (l.eq.j+1) then
+cd goto 1110
+C Parallel orientation
+C Contribution from graph III
+ call transpose2(EUg(1,1,l),auxmat(1,1))
+ call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
+ call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
+ call transpose2(EUgder(1,1,l),auxmat1(1,1))
+ call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
+ enddo
+ enddo
+ enddo
+cd goto 1112
+ endif
+C Contribution from graph IV
+cd1110 continue
+ call transpose2(EE(1,1,itl),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,l))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,l))
+ enddo
+ enddo
+ enddo
+ endif
+ else
+C Antiparallel orientation
+C Contribution from graph III
+c goto 1110
+ call transpose2(EUg(1,1,j),auxmat(1,1))
+ call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
+ call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
+ call transpose2(EUgder(1,1,j),auxmat1(1,1))
+ call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
+ & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
+ enddo
+ enddo
+ enddo
+cd goto 1112
+ endif
+C Contribution from graph IV
+1110 continue
+ call transpose2(EE(1,1,itj),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,j))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
+ & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,j))
+ enddo
+ enddo
+ enddo
+ endif
+ endif
+1112 continue
+ eel5=eello5_1+eello5_2+eello5_3+eello5_4
+cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
+cd write (2,*) 'ijkl',i,j,k,l
+cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
+cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
+cd endif
+cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
+cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
+cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
+cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
+ if (calc_grad) then
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+cd eij=1.0d0
+cd ekl=1.0d0
+cd ekont=1.0d0
+cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
+ do ll=1,3
+ ggg1(ll)=eel5*g_contij(ll,1)
+ ggg2(ll)=eel5*g_contij(ll,2)
+cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
+ ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
+ gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
+ gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
+ gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
+cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
+ ghalf=0.5d0*ggg2(ll)
+cd ghalf=0.0d0
+ gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
+ gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
+ gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
+ gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
+ enddo
+cd goto 1112
+ do m=i+1,j-1
+ do ll=1,3
+cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
+ gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
+ enddo
+ enddo
+ do m=k+1,l-1
+ do ll=1,3
+cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
+ gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
+ enddo
+ enddo
+c1112 continue
+ do m=i+2,j2
+ do ll=1,3
+ gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
+ enddo
+ enddo
+ do m=k+2,l2
+ do ll=1,3
+ gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
+ enddo
+ enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,g_corr5_loc(iii)
+cd enddo
+ endif
+ eello5=ekont*eel5
+cd write (2,*) 'ekont',ekont
+cd write (iout,*) 'eello5',ekont*eel5
+ return
+ end
+c--------------------------------------------------------------------------
+ double precision function eello6(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ double precision ggg1(3),ggg2(3)
+cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
+cd eello6=0.0d0
+cd return
+cd endif
+cd write (iout,*)
+cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+ eello6_1=0.0d0
+ eello6_2=0.0d0
+ eello6_3=0.0d0
+ eello6_4=0.0d0
+ eello6_5=0.0d0
+ eello6_6=0.0d0
+cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
+cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd eij=facont_hb(jj,i)
+cd ekl=facont_hb(kk,k)
+cd ekont=eij*ekl
+cd eij=1.0d0
+cd ekl=1.0d0
+cd ekont=1.0d0
+ if (l.eq.j+1) then
+ eello6_1=eello6_graph1(i,j,k,l,1,.false.)
+ eello6_2=eello6_graph1(j,i,l,k,2,.false.)
+ eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
+ eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
+ eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
+ eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
+ else
+ eello6_1=eello6_graph1(i,j,k,l,1,.false.)
+ eello6_2=eello6_graph1(l,k,j,i,2,.true.)
+ eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
+ eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
+ if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
+ eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
+ else
+ eello6_5=0.0d0
+ endif
+ eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
+ endif
+C If turn contributions are considered, they will be handled separately.
+ eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
+cd write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
+cd write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
+cd write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
+cd write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
+cd write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
+cd write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
+cd goto 1112
+ if (calc_grad) then
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+ do ll=1,3
+ ggg1(ll)=eel6*g_contij(ll,1)
+ ggg2(ll)=eel6*g_contij(ll,2)
+cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
+ ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
+ gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
+ gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
+ gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
+ ghalf=0.5d0*ggg2(ll)
+cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
+cd ghalf=0.0d0
+ gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
+ gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
+ gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
+ gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
+ enddo
+cd goto 1112
+ do m=i+1,j-1
+ do ll=1,3
+cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
+ gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
+ enddo
+ enddo
+ do m=k+1,l-1
+ do ll=1,3
+cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
+ gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
+ enddo
+ enddo
+1112 continue
+ do m=i+2,j2
+ do ll=1,3
+ gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
+ enddo
+ enddo
+ do m=k+2,l2
+ do ll=1,3
+ gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
+ enddo
+ enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,g_corr6_loc(iii)
+cd enddo
+ endif
+ eello6=ekont*eel6
+cd write (2,*) 'ekont',ekont
+cd write (iout,*) 'eello6',ekont*eel6
+ return
+ end
+c--------------------------------------------------------------------------
+ double precision function eello6_graph1(i,j,k,l,imat,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
+ logical swap
+ logical lprn
+ common /kutas/ lprn
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ /j\ C
+C / \ / \ C
+C /| o | | o |\ C
+C \ j|/k\| / \ |/k\|l / C
+C \ / \ / \ / \ / C
+C o o o o C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+ itk=itortyp(itype(k))
+ s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
+ s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
+ s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
+ call transpose2(EUgC(1,1,k),auxmat(1,1))
+ call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
+ vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
+ vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
+ s5=scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
+ eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
+ if (.not. calc_grad) return
+ if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
+ & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
+ & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
+ & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
+ & +scalar2(vv(1),Dtobr2der(1,i)))
+ call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
+ vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
+ if (l.eq.j+1) then
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)
+ & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
+ & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
+ & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
+ else
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)
+ & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
+ & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
+ & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
+ endif
+ call transpose2(EUgCder(1,1,k),auxmat(1,1))
+ call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
+ & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
+ & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
+ do iii=1,2
+ if (swap) then
+ ind=3-iii
+ else
+ ind=iii
+ endif
+ do kkk=1,5
+ do lll=1,3
+ s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
+ s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
+ s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
+ call transpose2(EUgC(1,1,k),auxmat(1,1))
+ call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
+ & pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
+ vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
+ & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
+ vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
+ & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
+ s5=scalar2(vv(1),Dtobr2(1,i))
+ derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
+ enddo
+ enddo
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ logical swap
+ double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
+ logical lprn
+ common /kutas/ lprn
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C \ /l\ /j\ / C
+C \ / \ / \ / C
+C o| o | | o |o C
+C \ j|/k\| \ |/k\|l C
+C \ / \ \ / \ C
+C o o C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
+C AL 7/4/01 s1 would occur in the sixth-order moment,
+C but not in a cluster cumulant
+#ifdef MOMENT
+ s1=dip(1,jj,i)*dip(1,kk,k)
+#endif
+ call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ eello6_graph2=-(s1+s2+s3+s4)
+#else
+ eello6_graph2=-(s2+s3+s4)
+#endif
+c eello6_graph2=-s3
+ if (.not. calc_grad) return
+C Derivatives in gamma(i-1)
+ if (i.gt.1) then
+#ifdef MOMENT
+ s1=dipderg(1,jj,i)*dip(1,kk,k)
+#endif
+ s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
+ call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
+ s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
+#ifdef MOMENT
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
+#endif
+c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
+ endif
+C Derivatives in gamma(k-1)
+#ifdef MOMENT
+ s1=dip(1,jj,i)*dipderg(1,kk,k)
+#endif
+ call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
+ call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
+ call transpose2(EUgder(1,1,k),auxmat1(1,1))
+ call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+#ifdef MOMENT
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
+#endif
+c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
+C Derivatives in gamma(j-1) or gamma(l-1)
+ if (j.gt.1) then
+#ifdef MOMENT
+ s1=dipderg(3,jj,i)*dip(1,kk,k)
+#endif
+ call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
+ call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+#ifdef MOMENT
+ if (swap) then
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
+ else
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
+ endif
+#endif
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
+c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
+ endif
+C Derivatives in gamma(l-1) or gamma(j-1)
+ if (l.gt.1) then
+#ifdef MOMENT
+ s1=dip(1,jj,i)*dipderg(3,kk,k)
+#endif
+ call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
+ call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
+ call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+#ifdef MOMENT
+ if (swap) then
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
+ else
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
+ endif
+#endif
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
+c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
+ endif
+C Cartesian derivatives.
+ if (lprn) then
+ write (2,*) 'In eello6_graph2'
+ do iii=1,2
+ write (2,*) 'iii=',iii
+ do kkk=1,5
+ write (2,*) 'kkk=',kkk
+ do jjj=1,2
+ write (2,'(3(2f10.5),5x)')
+ & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
+ enddo
+ enddo
+ enddo
+ endif
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ if (iii.eq.1) then
+ s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
+ else
+ s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
+ endif
+#endif
+ call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
+ & auxvec(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
+ & auxvec(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
+#endif
+ if (swap) then
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
+ else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ endif
+ enddo
+ enddo
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
+ logical swap
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ / \ /j\ C
+C / \ / \ / \ C
+C /| o |o o| o |\ C
+C j|/k\| / |/k\|l / C
+C / \ / / \ / C
+C / o / o C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C 4/7/01 AL Component s1 was removed, because it pertains to the respective
+C energy moment and not to the cluster cumulant.
+ iti=itortyp(itype(i))
+c if (j.lt.nres-1) then
+ if (j.lt.nres-1 .and. itype(j+1).le.ntyp) then
+ itj1=itortyp(itype(j+1))
+ else
+ itj1=ntortyp+1
+ endif
+ itk=itortyp(itype(k))
+ itk1=itortyp(itype(k+1))
+c if (l.lt.nres-1) then
+ if (l.lt.nres-1 .and. itype(l+1).le.ntyp) then
+ itl1=itortyp(itype(l+1))
+ else
+ itl1=ntortyp+1
+ endif
+#ifdef MOMENT
+ s1=dip(4,jj,i)*dip(4,kk,k)
+#endif
+ call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
+ s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
+ call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
+ s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
+ call transpose2(EE(1,1,itk),auxmat(1,1))
+ call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
+cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ eello6_graph3=-(s1+s2+s3+s4)
+#else
+ eello6_graph3=-(s2+s3+s4)
+#endif
+c eello6_graph3=-s4
+ if (.not. calc_grad) return
+C Derivatives in gamma(k-1)
+ call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
+ s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
+ s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
+C Derivatives in gamma(l-1)
+ call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
+ s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
+ call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
+C Cartesian derivatives.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ if (iii.eq.1) then
+ s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
+ else
+ s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
+ endif
+#endif
+ call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
+ & auxvec(1))
+ s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
+ call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
+ & auxvec(1))
+ s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
+ call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
+#ifdef MOMENT
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
+#endif
+ if (swap) then
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
+ else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ endif
+c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
+ enddo
+ enddo
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
+ & auxvec1(2),auxmat1(2,2)
+ logical swap
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ / \ /j\ C
+C / \ / \ / \ C
+C /| o |o o| o |\ C
+C \ j|/k\| \ |/k\|l C
+C \ / \ \ / \ C
+C o \ o \ C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C 4/7/01 AL Component s1 was removed, because it pertains to the respective
+C energy moment and not to the cluster cumulant.
+cd write (2,*) 'eello_graph4: wturn6',wturn6
+ iti=itortyp(itype(i))
+ itj=itortyp(itype(j))
+c if (j.lt.nres-1) then
+ if (j.lt.nres-1 .and. itype(j+1).le.ntyp) then
+ itj1=itortyp(itype(j+1))
+ else
+ itj1=ntortyp+1
+ endif
+ itk=itortyp(itype(k))
+c if (k.lt.nres-1) then
+ if (k.lt.nres-1 .and. itype(k+1).le.ntyp) then
+ itk1=itortyp(itype(k+1))
+ else
+ itk1=ntortyp+1
+ endif
+ itl=itortyp(itype(l))
+ if (l.lt.nres-1) then
+ itl1=itortyp(itype(l+1))
+ else
+ itl1=ntortyp+1
+ endif
+cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
+cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
+cd & ' itl',itl,' itl1',itl1
+#ifdef MOMENT
+ if (imat.eq.1) then
+ s1=dip(3,jj,i)*dip(3,kk,k)
+ else
+ s1=dip(2,jj,j)*dip(2,kk,l)
+ endif
+#endif
+ call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
+ else
+ call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
+ endif
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ eello6_graph4=-(s1+s2+s3+s4)
+#else
+ eello6_graph4=-(s2+s3+s4)
+#endif
+ if (.not. calc_grad) return
+C Derivatives in gamma(i-1)
+ if (i.gt.1) then
+#ifdef MOMENT
+ if (imat.eq.1) then
+ s1=dipderg(2,jj,i)*dip(3,kk,k)
+ else
+ s1=dipderg(4,jj,j)*dip(2,kk,l)
+ endif
+#endif
+ s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
+ else
+ call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
+ endif
+ s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+cd write (2,*) 'turn6 derivatives'
+#ifdef MOMENT
+ gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
+#else
+ gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
+#endif
+ else
+#ifdef MOMENT
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
+#endif
+ endif
+ endif
+C Derivatives in gamma(k-1)
+#ifdef MOMENT
+ if (imat.eq.1) then
+ s1=dip(3,jj,i)*dipderg(2,kk,k)
+ else
+ s1=dip(2,jj,j)*dipderg(4,kk,l)
+ endif
+#endif
+ call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
+ else
+ call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
+ endif
+ call transpose2(EUgder(1,1,k),auxmat1(1,1))
+ call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+#ifdef MOMENT
+ gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
+#else
+ gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
+#endif
+ else
+#ifdef MOMENT
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
+#endif
+ endif
+C Derivatives in gamma(j-1) or gamma(l-1)
+ if (l.eq.j+1 .and. l.gt.1) then
+ call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
+ else if (j.gt.1) then
+ call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+ gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
+ else
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
+ endif
+ endif
+C Cartesian derivatives.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ if (iii.eq.1) then
+ if (imat.eq.1) then
+ s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
+ else
+ s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
+ endif
+ else
+ if (imat.eq.1) then
+ s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
+ else
+ s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
+ endif
+ endif
+#endif
+ call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
+ & auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
+ & b1(1,itj1),auxvec(1))
+ s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
+ else
+ call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
+ & b1(1,itl1),auxvec(1))
+ s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
+ endif
+ call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ if (swap) then
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+#ifdef MOMENT
+ derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
+ & -(s1+s2+s4)
+#else
+ derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
+ & -(s2+s4)
+#endif
+ derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
+ else
+#ifdef MOMENT
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
+#endif
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ endif
+ else
+#ifdef MOMENT
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
+#endif
+ if (l.eq.j+1) then
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ else
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
+ endif
+ endif
+ enddo
+ enddo
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello_turn6(i,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'sizesclu.dat'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
+ & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
+ & ggg1(3),ggg2(3)
+ double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
+ & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
+C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
+C the respective energy moment and not to the cluster cumulant.
+ eello_turn6=0.0d0
+ j=i+4
+ k=i+1
+ l=i+3
+ iti=itortyp(itype(i))
+ itk=itortyp(itype(k))
+ itk1=itortyp(itype(k+1))
+ itl=itortyp(itype(l))
+ itj=itortyp(itype(j))
+cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
+cd write (2,*) 'i',i,' k',k,' j',j,' l',l
+cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
+cd eello6=0.0d0
+cd return
+cd endif
+cd write (iout,*)
+cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+cd call checkint_turn6(i,jj,kk,eel_turn6_num)
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx_turn(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd eij=1.0d0
+cd ekl=1.0d0
+cd ekont=1.0d0
+ eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
+cd eello6_5=0.0d0
+cd write (2,*) 'eello6_5',eello6_5
+#ifdef MOMENT
+ call transpose2(AEA(1,1,1),auxmat(1,1))
+ call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
+ ss1=scalar2(Ub2(1,i+2),b1(1,itl))
+ s1 = (auxmat(1,1)+auxmat(2,2))*ss1
+#else
+ s1 = 0.0d0
+#endif
+ call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
+ call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
+ s2 = scalar2(b1(1,itk),vtemp1(1))
+#ifdef MOMENT
+ call transpose2(AEA(1,1,2),atemp(1,1))
+ call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
+ call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
+ s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
+#else
+ s8=0.0d0
+#endif
+ call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
+ s12 = scalar2(Ub2(1,i+2),vtemp3(1))
+#ifdef MOMENT
+ call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
+ call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
+ call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
+ call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
+ ss13 = scalar2(b1(1,itk),vtemp4(1))
+ s13 = (gtemp(1,1)+gtemp(2,2))*ss13
+#else
+ s13=0.0d0
+#endif
+c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
+c s1=0.0d0
+c s2=0.0d0
+c s8=0.0d0
+c s12=0.0d0
+c s13=0.0d0
+ eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
+ if (calc_grad) then
+C Derivatives in gamma(i+2)
+#ifdef MOMENT
+ call transpose2(AEA(1,1,1),auxmatd(1,1))
+ call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
+ call transpose2(AEAderg(1,1,2),atempd(1,1))
+ call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
+ s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
+#else
+ s8d=0.0d0
+#endif
+ call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
+ call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+ gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
+C Derivatives in gamma(i+3)
+#ifdef MOMENT
+ call transpose2(AEA(1,1,1),auxmatd(1,1))
+ call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
+#else
+ s1d=0.0d0
+#endif
+ call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
+ call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
+ s2d = scalar2(b1(1,itk),vtemp1d(1))
+#ifdef MOMENT
+ call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
+ s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
+#endif
+ s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
+#ifdef MOMENT
+ call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
+ call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
+ s13d = (gtempd(1,1)+gtempd(2,2))*ss13
+#else
+ s13d=0.0d0
+#endif
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
+ & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
+#else
+ gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
+ & -0.5d0*ekont*(s2d+s12d)
+#endif
+C Derivatives in gamma(i+4)
+ call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
+ call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+#ifdef MOMENT
+ call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
+ call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
+ s13d = (gtempd(1,1)+gtempd(2,2))*ss13
+#else
+ s13d = 0.0d0
+#endif
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+C s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
+#else
+ gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
+#endif
+C Derivatives in gamma(i+5)
+#ifdef MOMENT
+ call transpose2(AEAderg(1,1,1),auxmatd(1,1))
+ call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
+#else
+ s1d = 0.0d0
+#endif
+ call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
+ call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
+ s2d = scalar2(b1(1,itk),vtemp1d(1))
+#ifdef MOMENT
+ call transpose2(AEA(1,1,2),atempd(1,1))
+ call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
+ s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
+#else
+ s8d = 0.0d0
+#endif
+ call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+#ifdef MOMENT
+ call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
+ ss13d = scalar2(b1(1,itk),vtemp4d(1))
+ s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
+#else
+ s13d = 0.0d0
+#endif
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
+ & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
+#else
+ gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
+ & -0.5d0*ekont*(s2d+s12d)
+#endif
+C Cartesian derivatives
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
+ call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
+#else
+ s1d = 0.0d0
+#endif
+ call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
+ & vtemp1d(1))
+ s2d = scalar2(b1(1,itk),vtemp1d(1))
+#ifdef MOMENT
+ call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
+ call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
+ s8d = -(atempd(1,1)+atempd(2,2))*
+ & scalar2(cc(1,1,itl),vtemp2(1))
+#else
+ s8d = 0.0d0
+#endif
+ call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
+ & auxmatd(1,1))
+ call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
+ & - 0.5d0*(s1d+s2d)
+#else
+ derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
+ & - 0.5d0*s2d
+#endif
+#ifdef MOMENT
+ derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
+ & - 0.5d0*(s8d+s12d)
+#else
+ derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
+ & - 0.5d0*s12d
+#endif
+ enddo
+ enddo
+ enddo
+#ifdef MOMENT
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
+ & achuj_tempd(1,1))
+ call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
+ call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
+ s13d=(gtempd(1,1)+gtempd(2,2))*ss13
+ derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
+ call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
+ & vtemp4d(1))
+ ss13d = scalar2(b1(1,itk),vtemp4d(1))
+ s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
+ derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
+ enddo
+ enddo
+#endif
+cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
+cd & 16*eel_turn6_num
+cd goto 1112
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+ do ll=1,3
+ ggg1(ll)=eel_turn6*g_contij(ll,1)
+ ggg2(ll)=eel_turn6*g_contij(ll,2)
+ ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
+ & +ekont*derx_turn(ll,2,1)
+ gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
+ gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
+ & +ekont*derx_turn(ll,4,1)
+ gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
+ ghalf=0.5d0*ggg2(ll)
+cd ghalf=0.0d0
+ gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
+ & +ekont*derx_turn(ll,2,2)
+ gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
+ gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
+ & +ekont*derx_turn(ll,4,2)
+ gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
+ enddo
+cd goto 1112
+ do m=i+1,j-1
+ do ll=1,3
+ gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
+ enddo
+ enddo
+ do m=k+1,l-1
+ do ll=1,3
+ gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
+ enddo
+ enddo
+1112 continue
+ do m=i+2,j2
+ do ll=1,3
+ gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
+ enddo
+ enddo
+ do m=k+2,l2
+ do ll=1,3
+ gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
+ enddo
+ enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,g_corr6_loc(iii)
+cd enddo
+ endif
+ eello_turn6=ekont*eel_turn6
+cd write (2,*) 'ekont',ekont
+cd write (2,*) 'eel_turn6',ekont*eel_turn6
+ return
+ end
+crc-------------------------------------------------
+ SUBROUTINE MATVEC2(A1,V1,V2)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A1(2,2),V1(2),V2(2)
+c DO 1 I=1,2
+c VI=0.0
+c DO 3 K=1,2
+c 3 VI=VI+A1(I,K)*V1(K)
+c Vaux(I)=VI
+c 1 CONTINUE
+
+ vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
+ vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
+
+ v2(1)=vaux1
+ v2(2)=vaux2
+ END
+C---------------------------------------
+ SUBROUTINE MATMAT2(A1,A2,A3)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A1(2,2),A2(2,2),A3(2,2)
+c DIMENSION AI3(2,2)
+c DO J=1,2
+c A3IJ=0.0
+c DO K=1,2
+c A3IJ=A3IJ+A1(I,K)*A2(K,J)
+c enddo
+c A3(I,J)=A3IJ
+c enddo
+c enddo
+
+ ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
+ ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
+ ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
+ ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
+
+ A3(1,1)=AI3_11
+ A3(2,1)=AI3_21
+ A3(1,2)=AI3_12
+ A3(2,2)=AI3_22
+ END
+
+c-------------------------------------------------------------------------
+ double precision function scalar2(u,v)
+ implicit none
+ double precision u(2),v(2)
+ double precision sc
+ integer i
+ scalar2=u(1)*v(1)+u(2)*v(2)
+ return
+ end
+
+C-----------------------------------------------------------------------------
+
+ subroutine transpose2(a,at)
+ implicit none
+ double precision a(2,2),at(2,2)
+ at(1,1)=a(1,1)
+ at(1,2)=a(2,1)
+ at(2,1)=a(1,2)
+ at(2,2)=a(2,2)
+ return
+ end
+c--------------------------------------------------------------------------
+ subroutine transpose(n,a,at)
+ implicit none
+ integer n,i,j
+ double precision a(n,n),at(n,n)
+ do i=1,n
+ do j=1,n
+ at(j,i)=a(i,j)
+ enddo
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine prodmat3(a1,a2,kk,transp,prod)
+ implicit none
+ integer i,j
+ double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
+ logical transp
+crc double precision auxmat(2,2),prod_(2,2)
+
+ if (transp) then
+crc call transpose2(kk(1,1),auxmat(1,1))
+crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
+crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
+
+ prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
+ & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
+ prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
+ & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
+ prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
+ & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
+ prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
+ & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
+
+ else
+crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
+crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
+
+ prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
+ & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
+ prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
+ & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
+ prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
+ & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
+ prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
+ & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
+
+ endif
+c call transpose2(a2(1,1),a2t(1,1))
+
+crc print *,transp
+crc print *,((prod_(i,j),i=1,2),j=1,2)
+crc print *,((prod(i,j),i=1,2),j=1,2)
+
+ return
+ end
+C-----------------------------------------------------------------------------
+ double precision function scalar(u,v)
+ implicit none
+ double precision u(3),v(3)
+ double precision sc
+ integer i
+ sc=0.0d0
+ do i=1,3
+ sc=sc+u(i)*v(i)
+ enddo
+ scalar=sc
+ return
+ end
+C-----------------------------------------------------------------------
+ double precision function sscale(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ if(r.lt.r_cut-rlamb) then
+ sscale=1.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscale=1.0d0+gamm*gamm*(2*gamm-3.0d0)
+ else
+ sscale=0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+C-----------------------------------------------------------------------
+ double precision function sscagrad(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ if(r.lt.r_cut-rlamb) then
+ sscagrad=0.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscagrad=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscagrad=0.0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+C first for shielding is setting of function of side-chains
+ subroutine set_shield_fac2
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SHIELD'
+ include 'COMMON.INTERACT'
+C this is the squar root 77 devided by 81 the epislion in lipid (in protein)
+ double precision div77_81/0.974996043d0/,
+ &div4_81/0.2222222222d0/,sh_frac_dist_grad(3)
+
+C the vector between center of side_chain and peptide group
+ double precision pep_side(3),long,side_calf(3),
+ &pept_group(3),costhet_grad(3),cosphi_grad_long(3),
+ &cosphi_grad_loc(3),pep_side_norm(3),side_calf_norm(3)
+C the line belowe needs to be changed for FGPROC>1
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.itype(i+1).eq.ntyp1) cycle
+ ishield_list(i)=0
+Cif there two consequtive dummy atoms there is no peptide group between them
+C the line below has to be changed for FGPROC>1
+ VolumeTotal=0.0
+ do k=1,nres
+ if ((itype(k).eq.ntyp1).or.(itype(k).eq.10)) cycle
+ dist_pep_side=0.0
+ dist_side_calf=0.0
+ do j=1,3
+C first lets set vector conecting the ithe side-chain with kth side-chain
+ pep_side(j)=c(j,k+nres)-(c(j,i)+c(j,i+1))/2.0d0
+C pep_side(j)=2.0d0
+C and vector conecting the side-chain with its proper calfa
+ side_calf(j)=c(j,k+nres)-c(j,k)
+C side_calf(j)=2.0d0
+ pept_group(j)=c(j,i)-c(j,i+1)
+C lets have their lenght
+ dist_pep_side=pep_side(j)**2+dist_pep_side
+ dist_side_calf=dist_side_calf+side_calf(j)**2
+ dist_pept_group=dist_pept_group+pept_group(j)**2
+ enddo
+ dist_pep_side=dsqrt(dist_pep_side)
+ dist_pept_group=dsqrt(dist_pept_group)
+ dist_side_calf=dsqrt(dist_side_calf)
+ do j=1,3
+ pep_side_norm(j)=pep_side(j)/dist_pep_side
+ side_calf_norm(j)=dist_side_calf
+ enddo
+C now sscale fraction
+ sh_frac_dist=-(dist_pep_side-rpp(1,1)-buff_shield)/buff_shield
+C print *,buff_shield,"buff"
+C now sscale
+ if (sh_frac_dist.le.0.0) cycle
+C If we reach here it means that this side chain reaches the shielding sphere
+C Lets add him to the list for gradient
+ ishield_list(i)=ishield_list(i)+1
+C ishield_list is a list of non 0 side-chain that contribute to factor gradient
+C this list is essential otherwise problem would be O3
+ shield_list(ishield_list(i),i)=k
+C Lets have the sscale value
+ if (sh_frac_dist.gt.1.0) then
+ scale_fac_dist=1.0d0
+ do j=1,3
+ sh_frac_dist_grad(j)=0.0d0
+ enddo
+ else
+ scale_fac_dist=-sh_frac_dist*sh_frac_dist
+ & *(2.0d0*sh_frac_dist-3.0d0)
+ fac_help_scale=6.0d0*(sh_frac_dist-sh_frac_dist**2)
+ & /dist_pep_side/buff_shield*0.5d0
+C remember for the final gradient multiply sh_frac_dist_grad(j)
+C for side_chain by factor -2 !
+ do j=1,3
+ sh_frac_dist_grad(j)=fac_help_scale*pep_side(j)
+C sh_frac_dist_grad(j)=0.0d0
+C scale_fac_dist=1.0d0
+C print *,"jestem",scale_fac_dist,fac_help_scale,
+C & sh_frac_dist_grad(j)
+ enddo
+ endif
+C this is what is now we have the distance scaling now volume...
+ short=short_r_sidechain(itype(k))
+ long=long_r_sidechain(itype(k))
+ costhet=1.0d0/dsqrt(1.0d0+short**2/dist_pep_side**2)
+ sinthet=short/dist_pep_side*costhet
+C now costhet_grad
+C costhet=0.6d0
+C sinthet=0.8
+ costhet_fac=costhet**3*short**2*(-0.5d0)/dist_pep_side**4
+C sinthet_fac=costhet**2*0.5d0*(short**3/dist_pep_side**4*costhet
+C & -short/dist_pep_side**2/costhet)
+C costhet_fac=0.0d0
+ do j=1,3
+ costhet_grad(j)=costhet_fac*pep_side(j)
+ enddo
+C remember for the final gradient multiply costhet_grad(j)
+C for side_chain by factor -2 !
+C fac alfa is angle between CB_k,CA_k, CA_i,CA_i+1
+C pep_side0pept_group is vector multiplication
+ pep_side0pept_group=0.0d0
+ do j=1,3
+ pep_side0pept_group=pep_side0pept_group+pep_side(j)*side_calf(j)
+ enddo
+ cosalfa=(pep_side0pept_group/
+ & (dist_pep_side*dist_side_calf))
+ fac_alfa_sin=1.0d0-cosalfa**2
+ fac_alfa_sin=dsqrt(fac_alfa_sin)
+ rkprim=fac_alfa_sin*(long-short)+short
+C rkprim=short
+
+C now costhet_grad
+ cosphi=1.0d0/dsqrt(1.0d0+rkprim**2/dist_pep_side**2)
+C cosphi=0.6
+ cosphi_fac=cosphi**3*rkprim**2*(-0.5d0)/dist_pep_side**4
+ sinphi=rkprim/dist_pep_side/dsqrt(1.0d0+rkprim**2/
+ & dist_pep_side**2)
+C sinphi=0.8
+ do j=1,3
+ cosphi_grad_long(j)=cosphi_fac*pep_side(j)
+ &+cosphi**3*0.5d0/dist_pep_side**2*(-rkprim)
+ &*(long-short)/fac_alfa_sin*cosalfa/
+ &((dist_pep_side*dist_side_calf))*
+ &((side_calf(j))-cosalfa*
+ &((pep_side(j)/dist_pep_side)*dist_side_calf))
+C cosphi_grad_long(j)=0.0d0
+ cosphi_grad_loc(j)=cosphi**3*0.5d0/dist_pep_side**2*(-rkprim)
+ &*(long-short)/fac_alfa_sin*cosalfa
+ &/((dist_pep_side*dist_side_calf))*
+ &(pep_side(j)-
+ &cosalfa*side_calf(j)/dist_side_calf*dist_pep_side)
+C cosphi_grad_loc(j)=0.0d0
+ enddo
+C print *,sinphi,sinthet
+ VofOverlap=VSolvSphere/2.0d0*(1.0d0-dsqrt(1.0d0-sinphi*sinthet))
+ & /VSolvSphere_div
+C & *wshield
+C now the gradient...
+ do j=1,3
+ grad_shield(j,i)=grad_shield(j,i)
+C gradient po skalowaniu
+ & +(sh_frac_dist_grad(j)*VofOverlap
+C gradient po costhet
+ & +scale_fac_dist*VSolvSphere/VSolvSphere_div/4.0d0*
+ &(1.0d0/(-dsqrt(1.0d0-sinphi*sinthet))*(
+ & sinphi/sinthet*costhet*costhet_grad(j)
+ & +sinthet/sinphi*cosphi*cosphi_grad_long(j)))
+ & )*wshield
+C grad_shield_side is Cbeta sidechain gradient
+ grad_shield_side(j,ishield_list(i),i)=
+ & (sh_frac_dist_grad(j)*-2.0d0
+ & *VofOverlap
+ & -scale_fac_dist*VSolvSphere/VSolvSphere_div/2.0d0*
+ &(1.0d0/(-dsqrt(1.0d0-sinphi*sinthet))*(
+ & sinphi/sinthet*costhet*costhet_grad(j)
+ & +sinthet/sinphi*cosphi*cosphi_grad_long(j)))
+ & )*wshield
+
+ grad_shield_loc(j,ishield_list(i),i)=
+ & scale_fac_dist*VSolvSphere/VSolvSphere_div/2.0d0*
+ &(1.0d0/(dsqrt(1.0d0-sinphi*sinthet))*(
+ & sinthet/sinphi*cosphi*cosphi_grad_loc(j)
+ & ))
+ & *wshield
+ enddo
+ VolumeTotal=VolumeTotal+VofOverlap*scale_fac_dist
+ enddo
+ fac_shield(i)=VolumeTotal*wshield+(1.0d0-wshield)
+C write(2,*) "TOTAL VOLUME",i,VolumeTotal,fac_shield(i)
+ enddo
+ return
+ end
+C first for shielding is setting of function of side-chains
+ subroutine set_shield_fac
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SHIELD'
+ include 'COMMON.INTERACT'
+C this is the squar root 77 devided by 81 the epislion in lipid (in protein)
+ double precision div77_81/0.974996043d0/,
+ &div4_81/0.2222222222d0/,sh_frac_dist_grad(3)
+
+C the vector between center of side_chain and peptide group
+ double precision pep_side(3),long,side_calf(3),
+ &pept_group(3),costhet_grad(3),cosphi_grad_long(3),
+ &cosphi_grad_loc(3),pep_side_norm(3),side_calf_norm(3)
+C the line belowe needs to be changed for FGPROC>1
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.itype(i+1).eq.ntyp1) cycle
+ ishield_list(i)=0
+Cif there two consequtive dummy atoms there is no peptide group between them
+C the line below has to be changed for FGPROC>1
+ VolumeTotal=0.0
+ do k=1,nres
+ if ((itype(k).eq.ntyp1).or.(itype(k).eq.10)) cycle
+ dist_pep_side=0.0
+ dist_side_calf=0.0
+ do j=1,3
+C first lets set vector conecting the ithe side-chain with kth side-chain
+ pep_side(j)=c(j,k+nres)-(c(j,i)+c(j,i+1))/2.0d0
+C pep_side(j)=2.0d0
+C and vector conecting the side-chain with its proper calfa
+ side_calf(j)=c(j,k+nres)-c(j,k)
+C side_calf(j)=2.0d0
+ pept_group(j)=c(j,i)-c(j,i+1)
+C lets have their lenght
+ dist_pep_side=pep_side(j)**2+dist_pep_side
+ dist_side_calf=dist_side_calf+side_calf(j)**2
+ dist_pept_group=dist_pept_group+pept_group(j)**2
+ enddo
+ dist_pep_side=dsqrt(dist_pep_side)
+ dist_pept_group=dsqrt(dist_pept_group)
+ dist_side_calf=dsqrt(dist_side_calf)
+ do j=1,3
+ pep_side_norm(j)=pep_side(j)/dist_pep_side
+ side_calf_norm(j)=dist_side_calf
+ enddo
+C now sscale fraction
+ sh_frac_dist=-(dist_pep_side-rpp(1,1)-buff_shield)/buff_shield
+C print *,buff_shield,"buff"
+C now sscale
+ if (sh_frac_dist.le.0.0) cycle
+C If we reach here it means that this side chain reaches the shielding sphere
+C Lets add him to the list for gradient
+ ishield_list(i)=ishield_list(i)+1
+C ishield_list is a list of non 0 side-chain that contribute to factor gradient
+C this list is essential otherwise problem would be O3
+ shield_list(ishield_list(i),i)=k
+C Lets have the sscale value
+ if (sh_frac_dist.gt.1.0) then
+ scale_fac_dist=1.0d0
+ do j=1,3
+ sh_frac_dist_grad(j)=0.0d0
+ enddo
+ else
+ scale_fac_dist=-sh_frac_dist*sh_frac_dist
+ & *(2.0*sh_frac_dist-3.0d0)
+ fac_help_scale=6.0*(sh_frac_dist-sh_frac_dist**2)
+ & /dist_pep_side/buff_shield*0.5
+C remember for the final gradient multiply sh_frac_dist_grad(j)
+C for side_chain by factor -2 !
+ do j=1,3
+ sh_frac_dist_grad(j)=fac_help_scale*pep_side(j)
+C print *,"jestem",scale_fac_dist,fac_help_scale,
+C & sh_frac_dist_grad(j)
+ enddo
+ endif
+C if ((i.eq.3).and.(k.eq.2)) then
+C print *,i,sh_frac_dist,dist_pep,fac_help_scale,scale_fac_dist
+C & ,"TU"
+C endif
+
+C this is what is now we have the distance scaling now volume...
+ short=short_r_sidechain(itype(k))
+ long=long_r_sidechain(itype(k))
+ costhet=1.0d0/dsqrt(1.0+short**2/dist_pep_side**2)
+C now costhet_grad
+C costhet=0.0d0
+ costhet_fac=costhet**3*short**2*(-0.5)/dist_pep_side**4
+C costhet_fac=0.0d0
+ do j=1,3
+ costhet_grad(j)=costhet_fac*pep_side(j)
+ enddo
+C remember for the final gradient multiply costhet_grad(j)
+C for side_chain by factor -2 !
+C fac alfa is angle between CB_k,CA_k, CA_i,CA_i+1
+C pep_side0pept_group is vector multiplication
+ pep_side0pept_group=0.0
+ do j=1,3
+ pep_side0pept_group=pep_side0pept_group+pep_side(j)*side_calf(j)
+ enddo
+ cosalfa=(pep_side0pept_group/
+ & (dist_pep_side*dist_side_calf))
+ fac_alfa_sin=1.0-cosalfa**2
+ fac_alfa_sin=dsqrt(fac_alfa_sin)
+ rkprim=fac_alfa_sin*(long-short)+short
+C now costhet_grad
+ cosphi=1.0d0/dsqrt(1.0+rkprim**2/dist_pep_side**2)
+ cosphi_fac=cosphi**3*rkprim**2*(-0.5)/dist_pep_side**4
+
+ do j=1,3
+ cosphi_grad_long(j)=cosphi_fac*pep_side(j)
+ &+cosphi**3*0.5/dist_pep_side**2*(-rkprim)
+ &*(long-short)/fac_alfa_sin*cosalfa/
+ &((dist_pep_side*dist_side_calf))*
+ &((side_calf(j))-cosalfa*
+ &((pep_side(j)/dist_pep_side)*dist_side_calf))
+
+ cosphi_grad_loc(j)=cosphi**3*0.5/dist_pep_side**2*(-rkprim)
+ &*(long-short)/fac_alfa_sin*cosalfa
+ &/((dist_pep_side*dist_side_calf))*
+ &(pep_side(j)-
+ &cosalfa*side_calf(j)/dist_side_calf*dist_pep_side)
+ enddo
+
+ VofOverlap=VSolvSphere/2.0d0*(1.0-costhet)*(1.0-cosphi)
+ & /VSolvSphere_div
+ & *wshield
+C now the gradient...
+C grad_shield is gradient of Calfa for peptide groups
+C write(iout,*) "shield_compon",i,k,VSolvSphere,scale_fac_dist,
+C & costhet,cosphi
+C write(iout,*) "cosphi_compon",i,k,pep_side0pept_group,
+C & dist_pep_side,dist_side_calf,c(1,k+nres),c(1,k),itype(k)
+ do j=1,3
+ grad_shield(j,i)=grad_shield(j,i)
+C gradient po skalowaniu
+ & +(sh_frac_dist_grad(j)
+C gradient po costhet
+ &-scale_fac_dist*costhet_grad(j)/(1.0-costhet)
+ &-scale_fac_dist*(cosphi_grad_long(j))
+ &/(1.0-cosphi) )*div77_81
+ &*VofOverlap
+C grad_shield_side is Cbeta sidechain gradient
+ grad_shield_side(j,ishield_list(i),i)=
+ & (sh_frac_dist_grad(j)*-2.0d0
+ & +scale_fac_dist*costhet_grad(j)*2.0d0/(1.0-costhet)
+ & +scale_fac_dist*(cosphi_grad_long(j))
+ & *2.0d0/(1.0-cosphi))
+ & *div77_81*VofOverlap
+
+ grad_shield_loc(j,ishield_list(i),i)=
+ & scale_fac_dist*cosphi_grad_loc(j)
+ & *2.0d0/(1.0-cosphi)
+ & *div77_81*VofOverlap
+ enddo
+ VolumeTotal=VolumeTotal+VofOverlap*scale_fac_dist
+ enddo
+ fac_shield(i)=VolumeTotal*div77_81+div4_81
+C write(2,*) "TOTAL VOLUME",i,VolumeTotal,fac_shield(i)
+ enddo
+ return
+ end
+C--------------------------------------------------------------------------
+C-----------------------------------------------------------------------
+ double precision function sscalelip(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+C if(r.lt.r_cut-rlamb) then
+C sscale=1.0d0
+C else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+C gamm=(r-(r_cut-rlamb))/rlamb
+ sscalelip=1.0d0+r*r*(2*r-3.0d0)
+C else
+C sscale=0d0
+C endif
+ return
+ end
+C-----------------------------------------------------------------------
+ double precision function sscagradlip(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+C if(r.lt.r_cut-rlamb) then
+C sscagrad=0.0d0
+C else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+C gamm=(r-(r_cut-rlamb))/rlamb
+ sscagradlip=r*(6*r-6.0d0)
+C else
+C sscagrad=0.0d0
+C endif
+ return
+ end
+
+C-----------------------------------------------------------------------
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+ subroutine Eliptransfer(eliptran)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SPLITELE'
+ include 'COMMON.SBRIDGE'
+C this is done by Adasko
+C print *,"wchodze"
+C structure of box:
+C water
+C--bordliptop-- buffore starts
+C--bufliptop--- here true lipid starts
+C lipid
+C--buflipbot--- lipid ends buffore starts
+C--bordlipbot--buffore ends
+ eliptran=0.0
+ write(iout,*) "I am in?"
+ do i=1,nres
+C do i=1,1
+ if (itype(i).eq.ntyp1) cycle
+
+ positi=(mod(((c(3,i)+c(3,i+1))/2.0d0),boxzsize))
+ if (positi.le.0) positi=positi+boxzsize
+C print *,i
+C first for peptide groups
+c for each residue check if it is in lipid or lipid water border area
+ if ((positi.gt.bordlipbot)
+ &.and.(positi.lt.bordliptop)) then
+C the energy transfer exist
+ if (positi.lt.buflipbot) then
+C what fraction I am in
+ fracinbuf=1.0d0-
+ & ((positi-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslip=sscalelip(fracinbuf)
+ ssgradlip=-sscagradlip(fracinbuf)/lipbufthick
+ eliptran=eliptran+sslip*pepliptran
+ gliptranc(3,i)=gliptranc(3,i)+ssgradlip*pepliptran/2.0d0
+ gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
+C gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
+ elseif (positi.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
+ sslip=sscalelip(fracinbuf)
+ ssgradlip=sscagradlip(fracinbuf)/lipbufthick
+ eliptran=eliptran+sslip*pepliptran
+ gliptranc(3,i)=gliptranc(3,i)+ssgradlip*pepliptran/2.0d0
+ gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
+C gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
+C print *, "doing sscalefor top part"
+C print *,i,sslip,fracinbuf,ssgradlip
+ else
+ eliptran=eliptran+pepliptran
+C print *,"I am in true lipid"
+ endif
+C else
+C eliptran=elpitran+0.0 ! I am in water
+ endif
+ enddo
+C print *, "nic nie bylo w lipidzie?"
+C now multiply all by the peptide group transfer factor
+C eliptran=eliptran*pepliptran
+C now the same for side chains
+CV do i=1,1
+ do i=1,nres
+ if (itype(i).eq.ntyp1) cycle
+ positi=(mod(c(3,i+nres),boxzsize))
+ if (positi.le.0) positi=positi+boxzsize
+C print *,mod(c(3,i+nres),boxzsize),bordlipbot,bordliptop
+c for each residue check if it is in lipid or lipid water border area
+C respos=mod(c(3,i+nres),boxzsize)
+C print *,positi,bordlipbot,buflipbot
+ if ((positi.gt.bordlipbot)
+ & .and.(positi.lt.bordliptop)) then
+C the energy transfer exist
+ if (positi.lt.buflipbot) then
+ fracinbuf=1.0d0-
+ & ((positi-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslip=sscalelip(fracinbuf)
+ ssgradlip=-sscagradlip(fracinbuf)/lipbufthick
+ eliptran=eliptran+sslip*liptranene(itype(i))
+ gliptranx(3,i)=gliptranx(3,i)
+ &+ssgradlip*liptranene(itype(i))
+ gliptranc(3,i-1)= gliptranc(3,i-1)
+ &+ssgradlip*liptranene(itype(i))
+C print *,"doing sccale for lower part"
+ elseif (positi.gt.bufliptop) then
+ fracinbuf=1.0d0-
+ &((bordliptop-positi)/lipbufthick)
+ sslip=sscalelip(fracinbuf)
+ ssgradlip=sscagradlip(fracinbuf)/lipbufthick
+ eliptran=eliptran+sslip*liptranene(itype(i))
+ gliptranx(3,i)=gliptranx(3,i)
+ &+ssgradlip*liptranene(itype(i))
+ gliptranc(3,i-1)= gliptranc(3,i-1)
+ &+ssgradlip*liptranene(itype(i))
+C print *, "doing sscalefor top part",sslip,fracinbuf
+ else
+ eliptran=eliptran+liptranene(itype(i))
+C print *,"I am in true lipid"
+ endif
+ endif ! if in lipid or buffor
+C else
+C eliptran=elpitran+0.0 ! I am in water
+ enddo
+ return
+ end
+C-------------------------------------------------------------------------------------
projects / unres.git / commitdiff