1 subroutine etotal(energia)
2 implicit real*8 (a-h,o-z)
7 cMS$ATTRIBUTES C :: proc_proc
12 double precision weights_(n_ene)
14 include 'COMMON.SETUP'
15 include 'COMMON.IOUNITS'
16 double precision energia(0:n_ene)
17 include 'COMMON.LOCAL'
18 include 'COMMON.FFIELD'
19 include 'COMMON.DERIV'
20 include 'COMMON.INTERACT'
21 include 'COMMON.SBRIDGE'
22 include 'COMMON.CHAIN'
25 include 'COMMON.CONTROL'
26 include 'COMMON.TIME1'
28 c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
29 c & " nfgtasks",nfgtasks
31 if (nfgtasks.gt.1) then
37 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
38 if (fg_rank.eq.0) then
39 call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
40 c print *,"Processor",myrank," BROADCAST iorder"
41 C FG master sets up the WEIGHTS_ array which will be broadcast to the
42 C FG slaves as WEIGHTS array.
63 C FG Master broadcasts the WEIGHTS_ array
64 call MPI_Bcast(weights_(1),n_ene,
65 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
67 C FG slaves receive the WEIGHTS array
68 call MPI_Bcast(weights(1),n_ene,
69 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
91 time_Bcast=time_Bcast+MPI_Wtime()-time00
92 time_Bcastw=time_Bcastw+MPI_Wtime()-time00
93 c call chainbuild_cart
95 c write(iout,*) 'Processor',myrank,' calling etotal ipot=',ipot
96 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
98 c if (modecalc.eq.12.or.modecalc.eq.14) then
99 c call int_from_cart1(.false.)
116 C Compute the side-chain and electrostatic interaction energy
118 goto (101,102,103,104,105,106) ipot
119 C Lennard-Jones potential.
120 101 call elj(evdw,evdw_p,evdw_m)
121 cd print '(a)','Exit ELJ'
123 C Lennard-Jones-Kihara potential (shifted).
124 102 call eljk(evdw,evdw_p,evdw_m)
126 C Berne-Pechukas potential (dilated LJ, angular dependence).
127 103 call ebp(evdw,evdw_p,evdw_m)
129 C Gay-Berne potential (shifted LJ, angular dependence).
130 104 call egb(evdw,evdw_p,evdw_m)
132 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
133 105 call egbv(evdw,evdw_p,evdw_m)
135 C Soft-sphere potential
136 106 call e_softsphere(evdw)
138 C Calculate electrostatic (H-bonding) energy of the main chain.
142 C BARTEK for dfa test!
143 if (wdfa_dist.gt.0) then
148 c print*, 'edfad is finished!', edfadis
149 if (wdfa_tor.gt.0) then
154 c print*, 'edfat is finished!', edfator
155 if (wdfa_nei.gt.0) then
160 c print*, 'edfan is finished!', edfanei
161 if (wdfa_beta.gt.0) then
167 c print*, 'edfab is finished!', edfabet
169 cmc Sep-06: egb takes care of dynamic ss bonds too
171 c if (dyn_ss) call dyn_set_nss
173 c print *,"Processor",myrank," computed USCSC"
184 time_vec=time_vec+MPI_Wtime()-time01
186 time_vec=time_vec+tcpu()-time01
189 c print *,"Processor",myrank," left VEC_AND_DERIV"
192 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
193 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
194 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
195 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
197 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
198 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
199 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
200 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
202 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
211 c write (iout,*) "Soft-spheer ELEC potential"
212 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
215 c print *,"Processor",myrank," computed UELEC"
217 C Calculate excluded-volume interaction energy between peptide groups
222 call escp(evdw2,evdw2_14)
228 c write (iout,*) "Soft-sphere SCP potential"
229 call escp_soft_sphere(evdw2,evdw2_14)
232 c Calculate the bond-stretching energy
236 C Calculate the disulfide-bridge and other energy and the contributions
237 C from other distance constraints.
238 cd print *,'Calling EHPB'
240 cd print *,'EHPB exitted succesfully.'
242 C Calculate the virtual-bond-angle energy.
244 if (wang.gt.0d0) then
249 c print *,"Processor",myrank," computed UB"
251 C Calculate the SC local energy.
254 c print *,"Processor",myrank," computed USC"
256 C Calculate the virtual-bond torsional energy.
258 cd print *,'nterm=',nterm
260 call etor(etors,edihcnstr)
266 if (constr_homology.ge.1) then
267 call e_modeller(ehomology_constr)
268 c print *,'iset=',iset,'me=',me,ehomology_constr,
269 c & 'Processor',fg_rank,' CG group',kolor,
270 c & ' absolute rank',MyRank
272 ehomology_constr=0.0d0
276 c write(iout,*) ehomology_constr
277 c print *,"Processor",myrank," computed Utor"
279 C 6/23/01 Calculate double-torsional energy
281 if (wtor_d.gt.0) then
286 c print *,"Processor",myrank," computed Utord"
288 C 21/5/07 Calculate local sicdechain correlation energy
290 if (wsccor.gt.0.0d0) then
291 call eback_sc_corr(esccor)
295 c print *,"Processor",myrank," computed Usccorr"
297 C 12/1/95 Multi-body terms
301 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
302 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
303 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
304 cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
305 cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
312 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
313 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
314 cd write (iout,*) "multibody_hb ecorr",ecorr
316 c print *,"Processor",myrank," computed Ucorr"
318 C If performing constraint dynamics, call the constraint energy
319 C after the equilibration time
320 if(usampl.and.totT.gt.eq_time) then
321 c write (iout,*) "CALL TO ECONSTR_BACK"
330 time_enecalc=time_enecalc+MPI_Wtime()-time00
332 time_enecalc=time_enecalc+tcpu()-time00
335 c print *,"Processor",myrank," computed Uconstr"
348 energia(2)=evdw2-evdw2_14
365 energia(8)=eello_turn3
366 energia(9)=eello_turn4
373 energia(19)=edihcnstr
375 energia(20)=Uconst+Uconst_back
379 energia(24)=ehomology_constr
384 c print *," Processor",myrank," calls SUM_ENERGY"
385 call sum_energy(energia,.true.)
386 if (dyn_ss) call dyn_set_nss
387 c print *," Processor",myrank," left SUM_ENERGY"
390 time_sumene=time_sumene+MPI_Wtime()-time00
392 time_sumene=time_sumene+tcpu()-time00
397 c-------------------------------------------------------------------------------
398 subroutine sum_energy(energia,reduce)
399 implicit real*8 (a-h,o-z)
404 cMS$ATTRIBUTES C :: proc_proc
410 include 'COMMON.SETUP'
411 include 'COMMON.IOUNITS'
412 double precision energia(0:n_ene),enebuff(0:n_ene+1)
413 include 'COMMON.FFIELD'
414 include 'COMMON.DERIV'
415 include 'COMMON.INTERACT'
416 include 'COMMON.SBRIDGE'
417 include 'COMMON.CHAIN'
419 include 'COMMON.CONTROL'
420 include 'COMMON.TIME1'
423 if (nfgtasks.gt.1 .and. reduce) then
425 write (iout,*) "energies before REDUCE"
426 call enerprint(energia)
430 enebuff(i)=energia(i)
433 call MPI_Barrier(FG_COMM,IERR)
434 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
436 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
437 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
439 write (iout,*) "energies after REDUCE"
440 call enerprint(energia)
443 time_Reduce=time_Reduce+MPI_Wtime()-time00
445 if (fg_rank.eq.0) then
448 evdw=energia(22)+wsct*energia(23)
453 evdw2=energia(2)+energia(18)
469 eello_turn3=energia(8)
470 eello_turn4=energia(9)
477 edihcnstr=energia(19)
481 ehomology_constr=energia(24)
487 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
488 & +wang*ebe+wtor*etors+wscloc*escloc
489 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
490 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
491 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
492 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
493 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
496 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
497 & +wang*ebe+wtor*etors+wscloc*escloc
498 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
499 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
500 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
501 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
502 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
509 if (isnan(etot).ne.0) energia(0)=1.0d+99
511 if (isnan(etot)) energia(0)=1.0d+99
516 idumm=proc_proc(etot,i)
518 call proc_proc(etot,i)
520 if(i.eq.1)energia(0)=1.0d+99
527 c-------------------------------------------------------------------------------
528 subroutine sum_gradient
529 implicit real*8 (a-h,o-z)
534 cMS$ATTRIBUTES C :: proc_proc
540 double precision gradbufc(3,maxres),gradbufx(3,maxres),
541 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
542 include 'COMMON.SETUP'
543 include 'COMMON.IOUNITS'
544 include 'COMMON.FFIELD'
545 include 'COMMON.DERIV'
546 include 'COMMON.INTERACT'
547 include 'COMMON.SBRIDGE'
548 include 'COMMON.CHAIN'
550 include 'COMMON.CONTROL'
551 include 'COMMON.TIME1'
552 include 'COMMON.MAXGRAD'
553 include 'COMMON.SCCOR'
563 write (iout,*) "sum_gradient gvdwc, gvdwx"
565 write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
566 & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
567 & (gvdwcT(j,i),j=1,3)
572 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
573 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
574 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
577 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
578 C in virtual-bond-vector coordinates
581 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
583 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
584 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
586 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
588 c write (iout,'(i5,3f10.5,2x,f10.5)')
589 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
591 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
593 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
594 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
603 gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
604 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
605 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
606 & wel_loc*gel_loc_long(j,i)+
607 & wcorr*gradcorr_long(j,i)+
608 & wcorr5*gradcorr5_long(j,i)+
609 & wcorr6*gradcorr6_long(j,i)+
610 & wturn6*gcorr6_turn_long(j,i)+
611 & wstrain*ghpbc(j,i)+
612 & wdfa_dist*gdfad(j,i)+
613 & wdfa_tor*gdfat(j,i)+
614 & wdfa_nei*gdfan(j,i)+
615 & wdfa_beta*gdfab(j,i)
621 gradbufc(j,i)=wsc*gvdwc(j,i)+
622 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
623 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
624 & wel_loc*gel_loc_long(j,i)+
625 & wcorr*gradcorr_long(j,i)+
626 & wcorr5*gradcorr5_long(j,i)+
627 & wcorr6*gradcorr6_long(j,i)+
628 & wturn6*gcorr6_turn_long(j,i)+
629 & wstrain*ghpbc(j,i)+
630 & wdfa_dist*gdfad(j,i)+
631 & wdfa_tor*gdfat(j,i)+
632 & wdfa_nei*gdfan(j,i)+
633 & wdfa_beta*gdfab(j,i)
640 gradbufc(j,i)=wsc*gvdwc(j,i)+
641 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
642 & welec*gelc_long(j,i)+
644 & wel_loc*gel_loc_long(j,i)+
645 & wcorr*gradcorr_long(j,i)+
646 & wcorr5*gradcorr5_long(j,i)+
647 & wcorr6*gradcorr6_long(j,i)+
648 & wturn6*gcorr6_turn_long(j,i)+
649 & wstrain*ghpbc(j,i)+
650 & wdfa_dist*gdfad(j,i)+
651 & wdfa_tor*gdfat(j,i)+
652 & wdfa_nei*gdfan(j,i)+
653 & wdfa_beta*gdfab(j,i)
658 if (nfgtasks.gt.1) then
661 write (iout,*) "gradbufc before allreduce"
663 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
669 gradbufc_sum(j,i)=gradbufc(j,i)
672 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
673 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
674 c time_reduce=time_reduce+MPI_Wtime()-time00
676 c write (iout,*) "gradbufc_sum after allreduce"
678 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
683 c time_allreduce=time_allreduce+MPI_Wtime()-time00
691 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
692 write (iout,*) (i," jgrad_start",jgrad_start(i),
693 & " jgrad_end ",jgrad_end(i),
694 & i=igrad_start,igrad_end)
697 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
698 c do not parallelize this part.
700 c do i=igrad_start,igrad_end
701 c do j=jgrad_start(i),jgrad_end(i)
703 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
708 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
712 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
716 write (iout,*) "gradbufc after summing"
718 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
725 write (iout,*) "gradbufc"
727 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
733 gradbufc_sum(j,i)=gradbufc(j,i)
738 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
742 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
747 c gradbufc(k,i)=0.0d0
751 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
756 write (iout,*) "gradbufc after summing"
758 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
766 gradbufc(k,nres)=0.0d0
771 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
772 & wel_loc*gel_loc(j,i)+
773 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
774 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
775 & wel_loc*gel_loc_long(j,i)+
776 & wcorr*gradcorr_long(j,i)+
777 & wcorr5*gradcorr5_long(j,i)+
778 & wcorr6*gradcorr6_long(j,i)+
779 & wturn6*gcorr6_turn_long(j,i))+
781 & wcorr*gradcorr(j,i)+
782 & wturn3*gcorr3_turn(j,i)+
783 & wturn4*gcorr4_turn(j,i)+
784 & wcorr5*gradcorr5(j,i)+
785 & wcorr6*gradcorr6(j,i)+
786 & wturn6*gcorr6_turn(j,i)+
787 & wsccor*gsccorc(j,i)
788 & +wscloc*gscloc(j,i)
790 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
791 & wel_loc*gel_loc(j,i)+
792 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
793 & welec*gelc_long(j,i)+
794 & wel_loc*gel_loc_long(j,i)+
795 & wcorr*gcorr_long(j,i)+
796 & wcorr5*gradcorr5_long(j,i)+
797 & wcorr6*gradcorr6_long(j,i)+
798 & wturn6*gcorr6_turn_long(j,i))+
800 & wcorr*gradcorr(j,i)+
801 & wturn3*gcorr3_turn(j,i)+
802 & wturn4*gcorr4_turn(j,i)+
803 & wcorr5*gradcorr5(j,i)+
804 & wcorr6*gradcorr6(j,i)+
805 & wturn6*gcorr6_turn(j,i)+
806 & wsccor*gsccorc(j,i)
807 & +wscloc*gscloc(j,i)
810 gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
811 & wscp*gradx_scp(j,i)+
813 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
814 & wsccor*gsccorx(j,i)
815 & +wscloc*gsclocx(j,i)
817 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
819 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
820 & wsccor*gsccorx(j,i)
821 & +wscloc*gsclocx(j,i)
825 if (constr_homology.gt.0) then
828 gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
829 gradx(j,i,icg)=gradx(j,i,icg)+duscdiffx(j,i)
834 write (iout,*) "gloc before adding corr"
836 write (iout,*) i,gloc(i,icg)
840 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
841 & +wcorr5*g_corr5_loc(i)
842 & +wcorr6*g_corr6_loc(i)
843 & +wturn4*gel_loc_turn4(i)
844 & +wturn3*gel_loc_turn3(i)
845 & +wturn6*gel_loc_turn6(i)
846 & +wel_loc*gel_loc_loc(i)
849 write (iout,*) "gloc after adding corr"
851 write (iout,*) i,gloc(i,icg)
855 if (nfgtasks.gt.1) then
858 gradbufc(j,i)=gradc(j,i,icg)
859 gradbufx(j,i)=gradx(j,i,icg)
863 glocbuf(i)=gloc(i,icg)
866 write (iout,*) "gloc_sc before reduce"
869 write (iout,*) i,j,gloc_sc(j,i,icg)
875 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
879 call MPI_Barrier(FG_COMM,IERR)
880 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
882 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
883 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
884 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
885 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
886 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
887 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
888 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
889 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
890 time_reduce=time_reduce+MPI_Wtime()-time00
892 write (iout,*) "gloc_sc after reduce"
895 write (iout,*) i,j,gloc_sc(j,i,icg)
900 write (iout,*) "gloc after reduce"
902 write (iout,*) i,gloc(i,icg)
907 if (gnorm_check) then
909 c Compute the maximum elements of the gradient
919 gcorr3_turn_max=0.0d0
920 gcorr4_turn_max=0.0d0
923 gcorr6_turn_max=0.0d0
933 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
934 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
936 gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
937 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
939 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
940 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
941 & gvdwc_scp_max=gvdwc_scp_norm
942 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
943 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
944 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
945 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
946 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
947 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
948 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
949 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
950 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
951 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
952 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
953 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
954 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
956 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
957 & gcorr3_turn_max=gcorr3_turn_norm
958 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
960 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
961 & gcorr4_turn_max=gcorr4_turn_norm
962 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
963 if (gradcorr5_norm.gt.gradcorr5_max)
964 & gradcorr5_max=gradcorr5_norm
965 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
966 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
967 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
969 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
970 & gcorr6_turn_max=gcorr6_turn_norm
971 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
972 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
973 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
974 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
975 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
976 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
978 gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
979 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
981 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
982 if (gradx_scp_norm.gt.gradx_scp_max)
983 & gradx_scp_max=gradx_scp_norm
984 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
985 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
986 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
987 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
988 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
989 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
990 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
991 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
995 open(istat,file=statname,position="append")
997 open(istat,file=statname,access="append")
999 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
1000 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
1001 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
1002 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
1003 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
1004 & gsccorx_max,gsclocx_max
1006 if (gvdwc_max.gt.1.0d4) then
1007 write (iout,*) "gvdwc gvdwx gradb gradbx"
1009 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
1010 & gradb(j,i),gradbx(j,i),j=1,3)
1012 call pdbout(0.0d0,'cipiszcze',iout)
1018 write (iout,*) "gradc gradx gloc"
1020 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
1021 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
1026 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
1028 time_sumgradient=time_sumgradient+tcpu()-time01
1033 c-------------------------------------------------------------------------------
1034 subroutine rescale_weights(t_bath)
1035 implicit real*8 (a-h,o-z)
1036 include 'DIMENSIONS'
1037 include 'COMMON.IOUNITS'
1038 include 'COMMON.FFIELD'
1039 include 'COMMON.SBRIDGE'
1040 double precision kfac /2.4d0/
1041 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
1043 c facT=2*temp0/(t_bath+temp0)
1044 if (rescale_mode.eq.0) then
1050 else if (rescale_mode.eq.1) then
1051 facT=kfac/(kfac-1.0d0+t_bath/temp0)
1052 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
1053 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
1054 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
1055 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
1056 else if (rescale_mode.eq.2) then
1062 facT=licznik/dlog(dexp(x)+dexp(-x))
1063 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
1064 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
1065 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
1066 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
1068 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
1069 write (*,*) "Wrong RESCALE_MODE",rescale_mode
1071 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1075 welec=weights(3)*fact
1076 wcorr=weights(4)*fact3
1077 wcorr5=weights(5)*fact4
1078 wcorr6=weights(6)*fact5
1079 wel_loc=weights(7)*fact2
1080 wturn3=weights(8)*fact2
1081 wturn4=weights(9)*fact3
1082 wturn6=weights(10)*fact5
1083 wtor=weights(13)*fact
1084 wtor_d=weights(14)*fact2
1085 wsccor=weights(21)*fact
1088 wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1092 C------------------------------------------------------------------------
1093 subroutine enerprint(energia)
1094 implicit real*8 (a-h,o-z)
1095 include 'DIMENSIONS'
1096 include 'COMMON.IOUNITS'
1097 include 'COMMON.FFIELD'
1098 include 'COMMON.SBRIDGE'
1100 double precision energia(0:n_ene)
1103 evdw=energia(22)+wsct*energia(23)
1109 evdw2=energia(2)+energia(18)
1121 eello_turn3=energia(8)
1122 eello_turn4=energia(9)
1123 eello_turn6=energia(10)
1129 edihcnstr=energia(19)
1133 ehomology_constr=energia(24)
1135 edfadis = energia(25)
1136 edfator = energia(26)
1137 edfanei = energia(27)
1138 edfabet = energia(28)
1141 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1142 & estr,wbond,ebe,wang,
1143 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1145 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1146 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1147 & edihcnstr,ehomology_constr, ebr*nss,
1148 & Uconst,edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
1149 & edfabet,wdfa_beta,etot
1150 10 format (/'Virtual-chain energies:'//
1151 & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
1152 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
1153 & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
1154 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
1155 & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
1156 & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
1157 & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
1158 & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
1159 & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
1160 & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
1161 & ' (SS bridges & dist. cnstr.)'/
1162 & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1163 & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1164 & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1165 & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
1166 & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
1167 & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
1168 & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
1169 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
1170 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1171 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1172 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1173 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1174 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
1175 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
1176 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA NCa energy)'/
1177 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA Beta energy)'/
1178 & 'ETOT= ',1pE16.6,' (total)')
1180 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1181 & estr,wbond,ebe,wang,
1182 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1184 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1185 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1186 & ehomology_constr,ebr*nss,Uconst,edfadis,wdfa_dist,edfator,
1187 & wdfa_tor,edfanei,wdfa_nei,edfabet,wdfa_beta,
1189 10 format (/'Virtual-chain energies:'//
1190 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1191 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1192 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1193 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1194 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1195 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1196 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1197 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1198 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1199 & ' (SS bridges & dist. cnstr.)'/
1200 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1201 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1202 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1203 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1204 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1205 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1206 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1207 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1208 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1209 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1210 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1211 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1212 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA distance energy)'/
1213 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA torsion energy)'/
1214 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA NCa energy)'/
1215 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA Beta energy)'/
1216 & 'ETOT= ',1pE16.6,' (total)')
1220 C-----------------------------------------------------------------------
1221 subroutine elj(evdw,evdw_p,evdw_m)
1223 C This subroutine calculates the interaction energy of nonbonded side chains
1224 C assuming the LJ potential of interaction.
1226 implicit real*8 (a-h,o-z)
1227 include 'DIMENSIONS'
1228 parameter (accur=1.0d-10)
1229 include 'COMMON.GEO'
1230 include 'COMMON.VAR'
1231 include 'COMMON.LOCAL'
1232 include 'COMMON.CHAIN'
1233 include 'COMMON.DERIV'
1234 include 'COMMON.INTERACT'
1235 include 'COMMON.TORSION'
1236 include 'COMMON.SBRIDGE'
1237 include 'COMMON.NAMES'
1238 include 'COMMON.IOUNITS'
1239 include 'COMMON.CONTACTS'
1241 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1243 do i=iatsc_s,iatsc_e
1252 C Calculate SC interaction energy.
1254 do iint=1,nint_gr(i)
1255 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1256 cd & 'iend=',iend(i,iint)
1257 do j=istart(i,iint),iend(i,iint)
1262 C Change 12/1/95 to calculate four-body interactions
1263 rij=xj*xj+yj*yj+zj*zj
1265 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1266 eps0ij=eps(itypi,itypj)
1268 e1=fac*fac*aa(itypi,itypj)
1269 e2=fac*bb(itypi,itypj)
1271 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1272 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1273 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1274 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1275 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1276 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1278 if (bb(itypi,itypj).gt.0) then
1279 evdw_p=evdw_p+evdwij
1281 evdw_m=evdw_m+evdwij
1287 C Calculate the components of the gradient in DC and X
1289 fac=-rrij*(e1+evdwij)
1294 if (bb(itypi,itypj).gt.0.0d0) then
1296 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1297 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1298 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1299 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1303 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1304 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1305 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1306 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1311 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1312 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1313 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1314 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1319 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1323 C 12/1/95, revised on 5/20/97
1325 C Calculate the contact function. The ith column of the array JCONT will
1326 C contain the numbers of atoms that make contacts with the atom I (of numbers
1327 C greater than I). The arrays FACONT and GACONT will contain the values of
1328 C the contact function and its derivative.
1330 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1331 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1332 C Uncomment next line, if the correlation interactions are contact function only
1333 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1335 sigij=sigma(itypi,itypj)
1336 r0ij=rs0(itypi,itypj)
1338 C Check whether the SC's are not too far to make a contact.
1341 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1342 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1344 if (fcont.gt.0.0D0) then
1345 C If the SC-SC distance if close to sigma, apply spline.
1346 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1347 cAdam & fcont1,fprimcont1)
1348 cAdam fcont1=1.0d0-fcont1
1349 cAdam if (fcont1.gt.0.0d0) then
1350 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1351 cAdam fcont=fcont*fcont1
1353 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1354 cga eps0ij=1.0d0/dsqrt(eps0ij)
1356 cga gg(k)=gg(k)*eps0ij
1358 cga eps0ij=-evdwij*eps0ij
1359 C Uncomment for AL's type of SC correlation interactions.
1360 cadam eps0ij=-evdwij
1361 num_conti=num_conti+1
1362 jcont(num_conti,i)=j
1363 facont(num_conti,i)=fcont*eps0ij
1364 fprimcont=eps0ij*fprimcont/rij
1366 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1367 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1368 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1369 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1370 gacont(1,num_conti,i)=-fprimcont*xj
1371 gacont(2,num_conti,i)=-fprimcont*yj
1372 gacont(3,num_conti,i)=-fprimcont*zj
1373 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1374 cd write (iout,'(2i3,3f10.5)')
1375 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1381 num_cont(i)=num_conti
1385 gvdwc(j,i)=expon*gvdwc(j,i)
1386 gvdwx(j,i)=expon*gvdwx(j,i)
1389 C******************************************************************************
1393 C To save time, the factor of EXPON has been extracted from ALL components
1394 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1397 C******************************************************************************
1400 C-----------------------------------------------------------------------------
1401 subroutine eljk(evdw,evdw_p,evdw_m)
1403 C This subroutine calculates the interaction energy of nonbonded side chains
1404 C assuming the LJK potential of interaction.
1406 implicit real*8 (a-h,o-z)
1407 include 'DIMENSIONS'
1408 include 'COMMON.GEO'
1409 include 'COMMON.VAR'
1410 include 'COMMON.LOCAL'
1411 include 'COMMON.CHAIN'
1412 include 'COMMON.DERIV'
1413 include 'COMMON.INTERACT'
1414 include 'COMMON.IOUNITS'
1415 include 'COMMON.NAMES'
1418 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1420 do i=iatsc_s,iatsc_e
1427 C Calculate SC interaction energy.
1429 do iint=1,nint_gr(i)
1430 do j=istart(i,iint),iend(i,iint)
1435 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1436 fac_augm=rrij**expon
1437 e_augm=augm(itypi,itypj)*fac_augm
1438 r_inv_ij=dsqrt(rrij)
1440 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1441 fac=r_shift_inv**expon
1442 e1=fac*fac*aa(itypi,itypj)
1443 e2=fac*bb(itypi,itypj)
1445 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1446 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1447 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1448 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1449 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1450 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1451 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1453 if (bb(itypi,itypj).gt.0) then
1454 evdw_p=evdw_p+evdwij
1456 evdw_m=evdw_m+evdwij
1462 C Calculate the components of the gradient in DC and X
1464 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1469 if (bb(itypi,itypj).gt.0.0d0) then
1471 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1472 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1473 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1474 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1478 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1479 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1480 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1481 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1486 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1487 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1488 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1489 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1494 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1502 gvdwc(j,i)=expon*gvdwc(j,i)
1503 gvdwx(j,i)=expon*gvdwx(j,i)
1508 C-----------------------------------------------------------------------------
1509 subroutine ebp(evdw,evdw_p,evdw_m)
1511 C This subroutine calculates the interaction energy of nonbonded side chains
1512 C assuming the Berne-Pechukas potential of interaction.
1514 implicit real*8 (a-h,o-z)
1515 include 'DIMENSIONS'
1516 include 'COMMON.GEO'
1517 include 'COMMON.VAR'
1518 include 'COMMON.LOCAL'
1519 include 'COMMON.CHAIN'
1520 include 'COMMON.DERIV'
1521 include 'COMMON.NAMES'
1522 include 'COMMON.INTERACT'
1523 include 'COMMON.IOUNITS'
1524 include 'COMMON.CALC'
1525 common /srutu/ icall
1526 c double precision rrsave(maxdim)
1529 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1531 c if (icall.eq.0) then
1537 do i=iatsc_s,iatsc_e
1543 dxi=dc_norm(1,nres+i)
1544 dyi=dc_norm(2,nres+i)
1545 dzi=dc_norm(3,nres+i)
1546 c dsci_inv=dsc_inv(itypi)
1547 dsci_inv=vbld_inv(i+nres)
1549 C Calculate SC interaction energy.
1551 do iint=1,nint_gr(i)
1552 do j=istart(i,iint),iend(i,iint)
1555 c dscj_inv=dsc_inv(itypj)
1556 dscj_inv=vbld_inv(j+nres)
1557 chi1=chi(itypi,itypj)
1558 chi2=chi(itypj,itypi)
1565 alf12=0.5D0*(alf1+alf2)
1566 C For diagnostics only!!!
1579 dxj=dc_norm(1,nres+j)
1580 dyj=dc_norm(2,nres+j)
1581 dzj=dc_norm(3,nres+j)
1582 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1583 cd if (icall.eq.0) then
1589 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1591 C Calculate whole angle-dependent part of epsilon and contributions
1592 C to its derivatives
1593 fac=(rrij*sigsq)**expon2
1594 e1=fac*fac*aa(itypi,itypj)
1595 e2=fac*bb(itypi,itypj)
1596 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1597 eps2der=evdwij*eps3rt
1598 eps3der=evdwij*eps2rt
1599 evdwij=evdwij*eps2rt*eps3rt
1601 if (bb(itypi,itypj).gt.0) then
1602 evdw_p=evdw_p+evdwij
1604 evdw_m=evdw_m+evdwij
1610 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1611 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1612 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1613 cd & restyp(itypi),i,restyp(itypj),j,
1614 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1615 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1616 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1619 C Calculate gradient components.
1620 e1=e1*eps1*eps2rt**2*eps3rt**2
1621 fac=-expon*(e1+evdwij)
1624 C Calculate radial part of the gradient
1628 C Calculate the angular part of the gradient and sum add the contributions
1629 C to the appropriate components of the Cartesian gradient.
1631 if (bb(itypi,itypj).gt.0) then
1645 C-----------------------------------------------------------------------------
1646 subroutine egb(evdw,evdw_p,evdw_m)
1648 C This subroutine calculates the interaction energy of nonbonded side chains
1649 C assuming the Gay-Berne potential of interaction.
1651 implicit real*8 (a-h,o-z)
1652 include 'DIMENSIONS'
1653 include 'COMMON.GEO'
1654 include 'COMMON.VAR'
1655 include 'COMMON.LOCAL'
1656 include 'COMMON.CHAIN'
1657 include 'COMMON.DERIV'
1658 include 'COMMON.NAMES'
1659 include 'COMMON.INTERACT'
1660 include 'COMMON.IOUNITS'
1661 include 'COMMON.CALC'
1662 include 'COMMON.CONTROL'
1663 include 'COMMON.SBRIDGE'
1666 ccccc energy_dec=.false.
1667 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1672 c if (icall.eq.0) lprn=.false.
1674 do i=iatsc_s,iatsc_e
1680 dxi=dc_norm(1,nres+i)
1681 dyi=dc_norm(2,nres+i)
1682 dzi=dc_norm(3,nres+i)
1683 c dsci_inv=dsc_inv(itypi)
1684 dsci_inv=vbld_inv(i+nres)
1685 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1686 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1688 C Calculate SC interaction energy.
1690 do iint=1,nint_gr(i)
1691 do j=istart(i,iint),iend(i,iint)
1692 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1693 call dyn_ssbond_ene(i,j,evdwij)
1695 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
1696 & 'evdw',i,j,evdwij,' ss'
1700 c dscj_inv=dsc_inv(itypj)
1701 dscj_inv=vbld_inv(j+nres)
1702 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1703 c & 1.0d0/vbld(j+nres)
1704 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1705 sig0ij=sigma(itypi,itypj)
1706 chi1=chi(itypi,itypj)
1707 chi2=chi(itypj,itypi)
1714 alf12=0.5D0*(alf1+alf2)
1715 C For diagnostics only!!!
1728 dxj=dc_norm(1,nres+j)
1729 dyj=dc_norm(2,nres+j)
1730 dzj=dc_norm(3,nres+j)
1731 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1732 c write (iout,*) "j",j," dc_norm",
1733 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1734 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1736 C Calculate angle-dependent terms of energy and contributions to their
1740 sig=sig0ij*dsqrt(sigsq)
1741 rij_shift=1.0D0/rij-sig+sig0ij
1742 c for diagnostics; uncomment
1743 c rij_shift=1.2*sig0ij
1744 C I hate to put IF's in the loops, but here don't have another choice!!!!
1745 if (rij_shift.le.0.0D0) then
1747 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1748 cd & restyp(itypi),i,restyp(itypj),j,
1749 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1753 c---------------------------------------------------------------
1754 rij_shift=1.0D0/rij_shift
1755 fac=rij_shift**expon
1756 e1=fac*fac*aa(itypi,itypj)
1757 e2=fac*bb(itypi,itypj)
1758 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1759 eps2der=evdwij*eps3rt
1760 eps3der=evdwij*eps2rt
1761 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1762 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1763 evdwij=evdwij*eps2rt*eps3rt
1765 if (bb(itypi,itypj).gt.0) then
1766 evdw_p=evdw_p+evdwij
1768 evdw_m=evdw_m+evdwij
1774 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1775 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1776 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1777 & restyp(itypi),i,restyp(itypj),j,
1778 & epsi,sigm,chi1,chi2,chip1,chip2,
1779 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1780 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1784 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1787 C Calculate gradient components.
1788 e1=e1*eps1*eps2rt**2*eps3rt**2
1789 fac=-expon*(e1+evdwij)*rij_shift
1793 C Calculate the radial part of the gradient
1797 C Calculate angular part of the gradient.
1799 if (bb(itypi,itypj).gt.0) then
1811 c write (iout,*) "Number of loop steps in EGB:",ind
1812 cccc energy_dec=.false.
1815 C-----------------------------------------------------------------------------
1816 subroutine egbv(evdw,evdw_p,evdw_m)
1818 C This subroutine calculates the interaction energy of nonbonded side chains
1819 C assuming the Gay-Berne-Vorobjev potential of interaction.
1821 implicit real*8 (a-h,o-z)
1822 include 'DIMENSIONS'
1823 include 'COMMON.GEO'
1824 include 'COMMON.VAR'
1825 include 'COMMON.LOCAL'
1826 include 'COMMON.CHAIN'
1827 include 'COMMON.DERIV'
1828 include 'COMMON.NAMES'
1829 include 'COMMON.INTERACT'
1830 include 'COMMON.IOUNITS'
1831 include 'COMMON.CALC'
1832 common /srutu/ icall
1835 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1838 c if (icall.eq.0) lprn=.true.
1840 do i=iatsc_s,iatsc_e
1846 dxi=dc_norm(1,nres+i)
1847 dyi=dc_norm(2,nres+i)
1848 dzi=dc_norm(3,nres+i)
1849 c dsci_inv=dsc_inv(itypi)
1850 dsci_inv=vbld_inv(i+nres)
1852 C Calculate SC interaction energy.
1854 do iint=1,nint_gr(i)
1855 do j=istart(i,iint),iend(i,iint)
1858 c dscj_inv=dsc_inv(itypj)
1859 dscj_inv=vbld_inv(j+nres)
1860 sig0ij=sigma(itypi,itypj)
1861 r0ij=r0(itypi,itypj)
1862 chi1=chi(itypi,itypj)
1863 chi2=chi(itypj,itypi)
1870 alf12=0.5D0*(alf1+alf2)
1871 C For diagnostics only!!!
1884 dxj=dc_norm(1,nres+j)
1885 dyj=dc_norm(2,nres+j)
1886 dzj=dc_norm(3,nres+j)
1887 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1889 C Calculate angle-dependent terms of energy and contributions to their
1893 sig=sig0ij*dsqrt(sigsq)
1894 rij_shift=1.0D0/rij-sig+r0ij
1895 C I hate to put IF's in the loops, but here don't have another choice!!!!
1896 if (rij_shift.le.0.0D0) then
1901 c---------------------------------------------------------------
1902 rij_shift=1.0D0/rij_shift
1903 fac=rij_shift**expon
1904 e1=fac*fac*aa(itypi,itypj)
1905 e2=fac*bb(itypi,itypj)
1906 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1907 eps2der=evdwij*eps3rt
1908 eps3der=evdwij*eps2rt
1909 fac_augm=rrij**expon
1910 e_augm=augm(itypi,itypj)*fac_augm
1911 evdwij=evdwij*eps2rt*eps3rt
1913 if (bb(itypi,itypj).gt.0) then
1914 evdw_p=evdw_p+evdwij+e_augm
1916 evdw_m=evdw_m+evdwij+e_augm
1919 evdw=evdw+evdwij+e_augm
1922 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1923 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1924 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1925 & restyp(itypi),i,restyp(itypj),j,
1926 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1927 & chi1,chi2,chip1,chip2,
1928 & eps1,eps2rt**2,eps3rt**2,
1929 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1932 C Calculate gradient components.
1933 e1=e1*eps1*eps2rt**2*eps3rt**2
1934 fac=-expon*(e1+evdwij)*rij_shift
1936 fac=rij*fac-2*expon*rrij*e_augm
1937 C Calculate the radial part of the gradient
1941 C Calculate angular part of the gradient.
1943 if (bb(itypi,itypj).gt.0) then
1955 C-----------------------------------------------------------------------------
1956 subroutine sc_angular
1957 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1958 C om12. Called by ebp, egb, and egbv.
1960 include 'COMMON.CALC'
1961 include 'COMMON.IOUNITS'
1965 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1966 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1967 om12=dxi*dxj+dyi*dyj+dzi*dzj
1969 C Calculate eps1(om12) and its derivative in om12
1970 faceps1=1.0D0-om12*chiom12
1971 faceps1_inv=1.0D0/faceps1
1972 eps1=dsqrt(faceps1_inv)
1973 C Following variable is eps1*deps1/dom12
1974 eps1_om12=faceps1_inv*chiom12
1979 c write (iout,*) "om12",om12," eps1",eps1
1980 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1985 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1986 sigsq=1.0D0-facsig*faceps1_inv
1987 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1988 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1989 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1995 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1996 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1998 C Calculate eps2 and its derivatives in om1, om2, and om12.
2001 chipom12=chip12*om12
2002 facp=1.0D0-om12*chipom12
2004 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
2005 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
2006 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
2007 C Following variable is the square root of eps2
2008 eps2rt=1.0D0-facp1*facp_inv
2009 C Following three variables are the derivatives of the square root of eps
2010 C in om1, om2, and om12.
2011 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
2012 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
2013 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
2014 C Evaluate the "asymmetric" factor in the VDW constant, eps3
2015 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
2016 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
2017 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
2018 c & " eps2rt_om12",eps2rt_om12
2019 C Calculate whole angle-dependent part of epsilon and contributions
2020 C to its derivatives
2024 C----------------------------------------------------------------------------
2025 subroutine sc_grad_T
2026 implicit real*8 (a-h,o-z)
2027 include 'DIMENSIONS'
2028 include 'COMMON.CHAIN'
2029 include 'COMMON.DERIV'
2030 include 'COMMON.CALC'
2031 include 'COMMON.IOUNITS'
2032 double precision dcosom1(3),dcosom2(3)
2033 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2034 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2035 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2036 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2040 c eom12=evdwij*eps1_om12
2042 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2043 c & " sigder",sigder
2044 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2045 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2047 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2048 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2051 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2053 c write (iout,*) "gg",(gg(k),k=1,3)
2055 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
2056 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2057 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2058 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
2059 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2060 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2061 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2062 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2063 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2064 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2067 C Calculate the components of the gradient in DC and X
2071 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2075 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
2076 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
2081 C----------------------------------------------------------------------------
2083 implicit real*8 (a-h,o-z)
2084 include 'DIMENSIONS'
2085 include 'COMMON.CHAIN'
2086 include 'COMMON.DERIV'
2087 include 'COMMON.CALC'
2088 include 'COMMON.IOUNITS'
2089 double precision dcosom1(3),dcosom2(3)
2090 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2091 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2092 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2093 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2097 c eom12=evdwij*eps1_om12
2099 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2100 c & " sigder",sigder
2101 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2102 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2104 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2105 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2108 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2110 c write (iout,*) "gg",(gg(k),k=1,3)
2112 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2113 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2114 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2115 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2116 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2117 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2118 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2119 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2120 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2121 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2124 C Calculate the components of the gradient in DC and X
2128 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2132 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2133 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2137 C-----------------------------------------------------------------------
2138 subroutine e_softsphere(evdw)
2140 C This subroutine calculates the interaction energy of nonbonded side chains
2141 C assuming the LJ potential of interaction.
2143 implicit real*8 (a-h,o-z)
2144 include 'DIMENSIONS'
2145 parameter (accur=1.0d-10)
2146 include 'COMMON.GEO'
2147 include 'COMMON.VAR'
2148 include 'COMMON.LOCAL'
2149 include 'COMMON.CHAIN'
2150 include 'COMMON.DERIV'
2151 include 'COMMON.INTERACT'
2152 include 'COMMON.TORSION'
2153 include 'COMMON.SBRIDGE'
2154 include 'COMMON.NAMES'
2155 include 'COMMON.IOUNITS'
2156 include 'COMMON.CONTACTS'
2158 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2160 do i=iatsc_s,iatsc_e
2167 C Calculate SC interaction energy.
2169 do iint=1,nint_gr(i)
2170 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2171 cd & 'iend=',iend(i,iint)
2172 do j=istart(i,iint),iend(i,iint)
2177 rij=xj*xj+yj*yj+zj*zj
2178 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2179 r0ij=r0(itypi,itypj)
2181 c print *,i,j,r0ij,dsqrt(rij)
2182 if (rij.lt.r0ijsq) then
2183 evdwij=0.25d0*(rij-r0ijsq)**2
2191 C Calculate the components of the gradient in DC and X
2197 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2198 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2199 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2200 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2204 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2212 C--------------------------------------------------------------------------
2213 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2216 C Soft-sphere potential of p-p interaction
2218 implicit real*8 (a-h,o-z)
2219 include 'DIMENSIONS'
2220 include 'COMMON.CONTROL'
2221 include 'COMMON.IOUNITS'
2222 include 'COMMON.GEO'
2223 include 'COMMON.VAR'
2224 include 'COMMON.LOCAL'
2225 include 'COMMON.CHAIN'
2226 include 'COMMON.DERIV'
2227 include 'COMMON.INTERACT'
2228 include 'COMMON.CONTACTS'
2229 include 'COMMON.TORSION'
2230 include 'COMMON.VECTORS'
2231 include 'COMMON.FFIELD'
2233 cd write(iout,*) 'In EELEC_soft_sphere'
2240 do i=iatel_s,iatel_e
2244 xmedi=c(1,i)+0.5d0*dxi
2245 ymedi=c(2,i)+0.5d0*dyi
2246 zmedi=c(3,i)+0.5d0*dzi
2248 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2249 do j=ielstart(i),ielend(i)
2253 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2254 r0ij=rpp(iteli,itelj)
2259 xj=c(1,j)+0.5D0*dxj-xmedi
2260 yj=c(2,j)+0.5D0*dyj-ymedi
2261 zj=c(3,j)+0.5D0*dzj-zmedi
2262 rij=xj*xj+yj*yj+zj*zj
2263 if (rij.lt.r0ijsq) then
2264 evdw1ij=0.25d0*(rij-r0ijsq)**2
2272 C Calculate contributions to the Cartesian gradient.
2278 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2279 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2282 * Loop over residues i+1 thru j-1.
2286 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2291 cgrad do i=nnt,nct-1
2293 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2295 cgrad do j=i+1,nct-1
2297 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2303 c------------------------------------------------------------------------------
2304 subroutine vec_and_deriv
2305 implicit real*8 (a-h,o-z)
2306 include 'DIMENSIONS'
2310 include 'COMMON.IOUNITS'
2311 include 'COMMON.GEO'
2312 include 'COMMON.VAR'
2313 include 'COMMON.LOCAL'
2314 include 'COMMON.CHAIN'
2315 include 'COMMON.VECTORS'
2316 include 'COMMON.SETUP'
2317 include 'COMMON.TIME1'
2318 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2319 C Compute the local reference systems. For reference system (i), the
2320 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2321 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2323 do i=ivec_start,ivec_end
2327 if (i.eq.nres-1) then
2328 C Case of the last full residue
2329 C Compute the Z-axis
2330 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2331 costh=dcos(pi-theta(nres))
2332 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2336 C Compute the derivatives of uz
2338 uzder(2,1,1)=-dc_norm(3,i-1)
2339 uzder(3,1,1)= dc_norm(2,i-1)
2340 uzder(1,2,1)= dc_norm(3,i-1)
2342 uzder(3,2,1)=-dc_norm(1,i-1)
2343 uzder(1,3,1)=-dc_norm(2,i-1)
2344 uzder(2,3,1)= dc_norm(1,i-1)
2347 uzder(2,1,2)= dc_norm(3,i)
2348 uzder(3,1,2)=-dc_norm(2,i)
2349 uzder(1,2,2)=-dc_norm(3,i)
2351 uzder(3,2,2)= dc_norm(1,i)
2352 uzder(1,3,2)= dc_norm(2,i)
2353 uzder(2,3,2)=-dc_norm(1,i)
2355 C Compute the Y-axis
2358 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2360 C Compute the derivatives of uy
2363 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2364 & -dc_norm(k,i)*dc_norm(j,i-1)
2365 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2367 uyder(j,j,1)=uyder(j,j,1)-costh
2368 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2373 uygrad(l,k,j,i)=uyder(l,k,j)
2374 uzgrad(l,k,j,i)=uzder(l,k,j)
2378 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2379 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2380 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2381 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2384 C Compute the Z-axis
2385 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2386 costh=dcos(pi-theta(i+2))
2387 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2391 C Compute the derivatives of uz
2393 uzder(2,1,1)=-dc_norm(3,i+1)
2394 uzder(3,1,1)= dc_norm(2,i+1)
2395 uzder(1,2,1)= dc_norm(3,i+1)
2397 uzder(3,2,1)=-dc_norm(1,i+1)
2398 uzder(1,3,1)=-dc_norm(2,i+1)
2399 uzder(2,3,1)= dc_norm(1,i+1)
2402 uzder(2,1,2)= dc_norm(3,i)
2403 uzder(3,1,2)=-dc_norm(2,i)
2404 uzder(1,2,2)=-dc_norm(3,i)
2406 uzder(3,2,2)= dc_norm(1,i)
2407 uzder(1,3,2)= dc_norm(2,i)
2408 uzder(2,3,2)=-dc_norm(1,i)
2410 C Compute the Y-axis
2413 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2415 C Compute the derivatives of uy
2418 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2419 & -dc_norm(k,i)*dc_norm(j,i+1)
2420 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2422 uyder(j,j,1)=uyder(j,j,1)-costh
2423 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2428 uygrad(l,k,j,i)=uyder(l,k,j)
2429 uzgrad(l,k,j,i)=uzder(l,k,j)
2433 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2434 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2435 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2436 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2440 vbld_inv_temp(1)=vbld_inv(i+1)
2441 if (i.lt.nres-1) then
2442 vbld_inv_temp(2)=vbld_inv(i+2)
2444 vbld_inv_temp(2)=vbld_inv(i)
2449 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2450 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2455 #if defined(PARVEC) && defined(MPI)
2456 if (nfgtasks1.gt.1) then
2458 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2459 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2460 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2461 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2462 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2464 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2465 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2467 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2468 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2469 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2470 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2471 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2472 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2473 time_gather=time_gather+MPI_Wtime()-time00
2475 c if (fg_rank.eq.0) then
2476 c write (iout,*) "Arrays UY and UZ"
2478 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2485 C-----------------------------------------------------------------------------
2486 subroutine check_vecgrad
2487 implicit real*8 (a-h,o-z)
2488 include 'DIMENSIONS'
2489 include 'COMMON.IOUNITS'
2490 include 'COMMON.GEO'
2491 include 'COMMON.VAR'
2492 include 'COMMON.LOCAL'
2493 include 'COMMON.CHAIN'
2494 include 'COMMON.VECTORS'
2495 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2496 dimension uyt(3,maxres),uzt(3,maxres)
2497 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2498 double precision delta /1.0d-7/
2501 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2502 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2503 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2504 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2505 cd & (dc_norm(if90,i),if90=1,3)
2506 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2507 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2508 cd write(iout,'(a)')
2514 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2515 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2528 cd write (iout,*) 'i=',i
2530 erij(k)=dc_norm(k,i)
2534 dc_norm(k,i)=erij(k)
2536 dc_norm(j,i)=dc_norm(j,i)+delta
2537 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2539 c dc_norm(k,i)=dc_norm(k,i)/fac
2541 c write (iout,*) (dc_norm(k,i),k=1,3)
2542 c write (iout,*) (erij(k),k=1,3)
2545 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2546 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2547 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2548 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2550 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2551 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2552 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2555 dc_norm(k,i)=erij(k)
2558 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2559 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2560 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2561 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2562 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2563 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2564 cd write (iout,'(a)')
2569 C--------------------------------------------------------------------------
2570 subroutine set_matrices
2571 implicit real*8 (a-h,o-z)
2572 include 'DIMENSIONS'
2575 include "COMMON.SETUP"
2577 integer status(MPI_STATUS_SIZE)
2579 include 'COMMON.IOUNITS'
2580 include 'COMMON.GEO'
2581 include 'COMMON.VAR'
2582 include 'COMMON.LOCAL'
2583 include 'COMMON.CHAIN'
2584 include 'COMMON.DERIV'
2585 include 'COMMON.INTERACT'
2586 include 'COMMON.CONTACTS'
2587 include 'COMMON.TORSION'
2588 include 'COMMON.VECTORS'
2589 include 'COMMON.FFIELD'
2590 double precision auxvec(2),auxmat(2,2)
2592 C Compute the virtual-bond-torsional-angle dependent quantities needed
2593 C to calculate the el-loc multibody terms of various order.
2596 do i=ivec_start+2,ivec_end+2
2600 if (i .lt. nres+1) then
2637 if (i .gt. 3 .and. i .lt. nres+1) then
2638 obrot_der(1,i-2)=-sin1
2639 obrot_der(2,i-2)= cos1
2640 Ugder(1,1,i-2)= sin1
2641 Ugder(1,2,i-2)=-cos1
2642 Ugder(2,1,i-2)=-cos1
2643 Ugder(2,2,i-2)=-sin1
2646 obrot2_der(1,i-2)=-dwasin2
2647 obrot2_der(2,i-2)= dwacos2
2648 Ug2der(1,1,i-2)= dwasin2
2649 Ug2der(1,2,i-2)=-dwacos2
2650 Ug2der(2,1,i-2)=-dwacos2
2651 Ug2der(2,2,i-2)=-dwasin2
2653 obrot_der(1,i-2)=0.0d0
2654 obrot_der(2,i-2)=0.0d0
2655 Ugder(1,1,i-2)=0.0d0
2656 Ugder(1,2,i-2)=0.0d0
2657 Ugder(2,1,i-2)=0.0d0
2658 Ugder(2,2,i-2)=0.0d0
2659 obrot2_der(1,i-2)=0.0d0
2660 obrot2_der(2,i-2)=0.0d0
2661 Ug2der(1,1,i-2)=0.0d0
2662 Ug2der(1,2,i-2)=0.0d0
2663 Ug2der(2,1,i-2)=0.0d0
2664 Ug2der(2,2,i-2)=0.0d0
2666 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2667 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2668 iti = itortyp(itype(i-2))
2672 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2673 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2674 iti1 = itortyp(itype(i-1))
2678 cd write (iout,*) '*******i',i,' iti1',iti
2679 cd write (iout,*) 'b1',b1(:,iti)
2680 cd write (iout,*) 'b2',b2(:,iti)
2681 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2682 c if (i .gt. iatel_s+2) then
2683 if (i .gt. nnt+2) then
2684 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2685 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2686 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2688 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2689 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2690 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2691 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2692 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2703 DtUg2(l,k,i-2)=0.0d0
2707 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2708 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2710 muder(k,i-2)=Ub2der(k,i-2)
2712 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2713 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2714 iti1 = itortyp(itype(i-1))
2719 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2721 cd write (iout,*) 'mu ',mu(:,i-2)
2722 cd write (iout,*) 'mu1',mu1(:,i-2)
2723 cd write (iout,*) 'mu2',mu2(:,i-2)
2724 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2726 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2727 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2728 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2729 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2730 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2731 C Vectors and matrices dependent on a single virtual-bond dihedral.
2732 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2733 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2734 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2735 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2736 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2737 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2738 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2739 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2740 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2743 C Matrices dependent on two consecutive virtual-bond dihedrals.
2744 C The order of matrices is from left to right.
2745 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2747 c do i=max0(ivec_start,2),ivec_end
2749 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2750 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2751 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2752 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2753 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2754 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2755 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2756 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2759 #if defined(MPI) && defined(PARMAT)
2761 c if (fg_rank.eq.0) then
2762 write (iout,*) "Arrays UG and UGDER before GATHER"
2764 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2765 & ((ug(l,k,i),l=1,2),k=1,2),
2766 & ((ugder(l,k,i),l=1,2),k=1,2)
2768 write (iout,*) "Arrays UG2 and UG2DER"
2770 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2771 & ((ug2(l,k,i),l=1,2),k=1,2),
2772 & ((ug2der(l,k,i),l=1,2),k=1,2)
2774 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2776 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2777 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2778 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2780 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2782 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2783 & costab(i),sintab(i),costab2(i),sintab2(i)
2785 write (iout,*) "Array MUDER"
2787 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2791 if (nfgtasks.gt.1) then
2793 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2794 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2795 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2797 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2798 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2800 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2801 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2803 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2804 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2806 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2807 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2809 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2810 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2812 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2813 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2815 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2816 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2817 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2818 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2819 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2820 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2821 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2822 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2823 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2824 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2825 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2826 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2827 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2829 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2830 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2832 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2833 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2835 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2836 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2838 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2839 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2841 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2842 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2844 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2845 & ivec_count(fg_rank1),
2846 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2848 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2849 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2851 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2852 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2854 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2855 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2857 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2858 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2860 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2861 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2863 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2864 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2866 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2867 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2869 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2870 & ivec_count(fg_rank1),
2871 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2873 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2874 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2876 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2877 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2879 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2880 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2882 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2883 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2885 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2886 & ivec_count(fg_rank1),
2887 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2889 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2890 & ivec_count(fg_rank1),
2891 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2893 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2894 & ivec_count(fg_rank1),
2895 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2896 & MPI_MAT2,FG_COMM1,IERR)
2897 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2898 & ivec_count(fg_rank1),
2899 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2900 & MPI_MAT2,FG_COMM1,IERR)
2903 c Passes matrix info through the ring
2906 if (irecv.lt.0) irecv=nfgtasks1-1
2909 if (inext.ge.nfgtasks1) inext=0
2911 c write (iout,*) "isend",isend," irecv",irecv
2913 lensend=lentyp(isend)
2914 lenrecv=lentyp(irecv)
2915 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2916 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2917 c & MPI_ROTAT1(lensend),inext,2200+isend,
2918 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2919 c & iprev,2200+irecv,FG_COMM,status,IERR)
2920 c write (iout,*) "Gather ROTAT1"
2922 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2923 c & MPI_ROTAT2(lensend),inext,3300+isend,
2924 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2925 c & iprev,3300+irecv,FG_COMM,status,IERR)
2926 c write (iout,*) "Gather ROTAT2"
2928 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2929 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2930 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2931 & iprev,4400+irecv,FG_COMM,status,IERR)
2932 c write (iout,*) "Gather ROTAT_OLD"
2934 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2935 & MPI_PRECOMP11(lensend),inext,5500+isend,
2936 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2937 & iprev,5500+irecv,FG_COMM,status,IERR)
2938 c write (iout,*) "Gather PRECOMP11"
2940 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2941 & MPI_PRECOMP12(lensend),inext,6600+isend,
2942 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2943 & iprev,6600+irecv,FG_COMM,status,IERR)
2944 c write (iout,*) "Gather PRECOMP12"
2946 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2948 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2949 & MPI_ROTAT2(lensend),inext,7700+isend,
2950 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2951 & iprev,7700+irecv,FG_COMM,status,IERR)
2952 c write (iout,*) "Gather PRECOMP21"
2954 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2955 & MPI_PRECOMP22(lensend),inext,8800+isend,
2956 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2957 & iprev,8800+irecv,FG_COMM,status,IERR)
2958 c write (iout,*) "Gather PRECOMP22"
2960 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2961 & MPI_PRECOMP23(lensend),inext,9900+isend,
2962 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2963 & MPI_PRECOMP23(lenrecv),
2964 & iprev,9900+irecv,FG_COMM,status,IERR)
2965 c write (iout,*) "Gather PRECOMP23"
2970 if (irecv.lt.0) irecv=nfgtasks1-1
2973 time_gather=time_gather+MPI_Wtime()-time00
2976 c if (fg_rank.eq.0) then
2977 write (iout,*) "Arrays UG and UGDER"
2979 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2980 & ((ug(l,k,i),l=1,2),k=1,2),
2981 & ((ugder(l,k,i),l=1,2),k=1,2)
2983 write (iout,*) "Arrays UG2 and UG2DER"
2985 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2986 & ((ug2(l,k,i),l=1,2),k=1,2),
2987 & ((ug2der(l,k,i),l=1,2),k=1,2)
2989 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2991 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2992 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2993 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2995 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2997 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2998 & costab(i),sintab(i),costab2(i),sintab2(i)
3000 write (iout,*) "Array MUDER"
3002 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
3008 cd iti = itortyp(itype(i))
3011 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
3012 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
3017 C--------------------------------------------------------------------------
3018 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
3020 C This subroutine calculates the average interaction energy and its gradient
3021 C in the virtual-bond vectors between non-adjacent peptide groups, based on
3022 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
3023 C The potential depends both on the distance of peptide-group centers and on
3024 C the orientation of the CA-CA virtual bonds.
3026 implicit real*8 (a-h,o-z)
3030 include 'DIMENSIONS'
3031 include 'COMMON.CONTROL'
3032 include 'COMMON.SETUP'
3033 include 'COMMON.IOUNITS'
3034 include 'COMMON.GEO'
3035 include 'COMMON.VAR'
3036 include 'COMMON.LOCAL'
3037 include 'COMMON.CHAIN'
3038 include 'COMMON.DERIV'
3039 include 'COMMON.INTERACT'
3040 include 'COMMON.CONTACTS'
3041 include 'COMMON.TORSION'
3042 include 'COMMON.VECTORS'
3043 include 'COMMON.FFIELD'
3044 include 'COMMON.TIME1'
3045 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3046 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3047 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3048 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3049 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3050 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3052 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3054 double precision scal_el /1.0d0/
3056 double precision scal_el /0.5d0/
3059 C 13-go grudnia roku pamietnego...
3060 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3061 & 0.0d0,1.0d0,0.0d0,
3062 & 0.0d0,0.0d0,1.0d0/
3063 cd write(iout,*) 'In EELEC'
3065 cd write(iout,*) 'Type',i
3066 cd write(iout,*) 'B1',B1(:,i)
3067 cd write(iout,*) 'B2',B2(:,i)
3068 cd write(iout,*) 'CC',CC(:,:,i)
3069 cd write(iout,*) 'DD',DD(:,:,i)
3070 cd write(iout,*) 'EE',EE(:,:,i)
3072 cd call check_vecgrad
3074 if (icheckgrad.eq.1) then
3076 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
3078 dc_norm(k,i)=dc(k,i)*fac
3080 c write (iout,*) 'i',i,' fac',fac
3083 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3084 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
3085 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
3086 c call vec_and_deriv
3092 time_mat=time_mat+MPI_Wtime()-time01
3096 cd write (iout,*) 'i=',i
3098 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
3101 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
3102 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3115 cd print '(a)','Enter EELEC'
3116 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3118 gel_loc_loc(i)=0.0d0
3123 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3125 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3127 do i=iturn3_start,iturn3_end
3131 dx_normi=dc_norm(1,i)
3132 dy_normi=dc_norm(2,i)
3133 dz_normi=dc_norm(3,i)
3134 xmedi=c(1,i)+0.5d0*dxi
3135 ymedi=c(2,i)+0.5d0*dyi
3136 zmedi=c(3,i)+0.5d0*dzi
3138 call eelecij(i,i+2,ees,evdw1,eel_loc)
3139 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3140 num_cont_hb(i)=num_conti
3142 do i=iturn4_start,iturn4_end
3146 dx_normi=dc_norm(1,i)
3147 dy_normi=dc_norm(2,i)
3148 dz_normi=dc_norm(3,i)
3149 xmedi=c(1,i)+0.5d0*dxi
3150 ymedi=c(2,i)+0.5d0*dyi
3151 zmedi=c(3,i)+0.5d0*dzi
3152 num_conti=num_cont_hb(i)
3153 call eelecij(i,i+3,ees,evdw1,eel_loc)
3154 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3155 num_cont_hb(i)=num_conti
3158 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3160 do i=iatel_s,iatel_e
3164 dx_normi=dc_norm(1,i)
3165 dy_normi=dc_norm(2,i)
3166 dz_normi=dc_norm(3,i)
3167 xmedi=c(1,i)+0.5d0*dxi
3168 ymedi=c(2,i)+0.5d0*dyi
3169 zmedi=c(3,i)+0.5d0*dzi
3170 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3171 num_conti=num_cont_hb(i)
3172 do j=ielstart(i),ielend(i)
3173 call eelecij(i,j,ees,evdw1,eel_loc)
3175 num_cont_hb(i)=num_conti
3177 c write (iout,*) "Number of loop steps in EELEC:",ind
3179 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3180 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3182 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3183 ccc eel_loc=eel_loc+eello_turn3
3184 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3187 C-------------------------------------------------------------------------------
3188 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3189 implicit real*8 (a-h,o-z)
3190 include 'DIMENSIONS'
3194 include 'COMMON.CONTROL'
3195 include 'COMMON.IOUNITS'
3196 include 'COMMON.GEO'
3197 include 'COMMON.VAR'
3198 include 'COMMON.LOCAL'
3199 include 'COMMON.CHAIN'
3200 include 'COMMON.DERIV'
3201 include 'COMMON.INTERACT'
3202 include 'COMMON.CONTACTS'
3203 include 'COMMON.TORSION'
3204 include 'COMMON.VECTORS'
3205 include 'COMMON.FFIELD'
3206 include 'COMMON.TIME1'
3207 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3208 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3209 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3210 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3211 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3212 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3214 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3216 double precision scal_el /1.0d0/
3218 double precision scal_el /0.5d0/
3221 C 13-go grudnia roku pamietnego...
3222 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3223 & 0.0d0,1.0d0,0.0d0,
3224 & 0.0d0,0.0d0,1.0d0/
3225 c time00=MPI_Wtime()
3226 cd write (iout,*) "eelecij",i,j
3230 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3231 aaa=app(iteli,itelj)
3232 bbb=bpp(iteli,itelj)
3233 ael6i=ael6(iteli,itelj)
3234 ael3i=ael3(iteli,itelj)
3238 dx_normj=dc_norm(1,j)
3239 dy_normj=dc_norm(2,j)
3240 dz_normj=dc_norm(3,j)
3241 xj=c(1,j)+0.5D0*dxj-xmedi
3242 yj=c(2,j)+0.5D0*dyj-ymedi
3243 zj=c(3,j)+0.5D0*dzj-zmedi
3244 rij=xj*xj+yj*yj+zj*zj
3250 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3251 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3252 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3253 fac=cosa-3.0D0*cosb*cosg
3255 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3256 if (j.eq.i+2) ev1=scal_el*ev1
3261 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3264 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3265 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3268 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3269 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3270 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3271 cd & xmedi,ymedi,zmedi,xj,yj,zj
3273 if (energy_dec) then
3274 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3275 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3279 C Calculate contributions to the Cartesian gradient.
3282 facvdw=-6*rrmij*(ev1+evdwij)
3283 facel=-3*rrmij*(el1+eesij)
3289 * Radial derivatives. First process both termini of the fragment (i,j)
3295 c ghalf=0.5D0*ggg(k)
3296 c gelc(k,i)=gelc(k,i)+ghalf
3297 c gelc(k,j)=gelc(k,j)+ghalf
3299 c 9/28/08 AL Gradient compotents will be summed only at the end
3301 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3302 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3305 * Loop over residues i+1 thru j-1.
3309 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3316 c ghalf=0.5D0*ggg(k)
3317 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3318 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3320 c 9/28/08 AL Gradient compotents will be summed only at the end
3322 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3323 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3326 * Loop over residues i+1 thru j-1.
3330 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3337 fac=-3*rrmij*(facvdw+facvdw+facel)
3342 * Radial derivatives. First process both termini of the fragment (i,j)
3348 c ghalf=0.5D0*ggg(k)
3349 c gelc(k,i)=gelc(k,i)+ghalf
3350 c gelc(k,j)=gelc(k,j)+ghalf
3352 c 9/28/08 AL Gradient compotents will be summed only at the end
3354 gelc_long(k,j)=gelc(k,j)+ggg(k)
3355 gelc_long(k,i)=gelc(k,i)-ggg(k)
3358 * Loop over residues i+1 thru j-1.
3362 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3365 c 9/28/08 AL Gradient compotents will be summed only at the end
3370 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3371 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3377 ecosa=2.0D0*fac3*fac1+fac4
3380 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3381 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3383 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3384 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3386 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3387 cd & (dcosg(k),k=1,3)
3389 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3392 c ghalf=0.5D0*ggg(k)
3393 c gelc(k,i)=gelc(k,i)+ghalf
3394 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3395 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3396 c gelc(k,j)=gelc(k,j)+ghalf
3397 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3398 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3402 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3407 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3408 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3410 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3411 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3412 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3413 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3415 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3416 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3417 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3419 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3420 C energy of a peptide unit is assumed in the form of a second-order
3421 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3422 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3423 C are computed for EVERY pair of non-contiguous peptide groups.
3425 if (j.lt.nres-1) then
3436 muij(kkk)=mu(k,i)*mu(l,j)
3439 cd write (iout,*) 'EELEC: i',i,' j',j
3440 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3441 cd write(iout,*) 'muij',muij
3442 ury=scalar(uy(1,i),erij)
3443 urz=scalar(uz(1,i),erij)
3444 vry=scalar(uy(1,j),erij)
3445 vrz=scalar(uz(1,j),erij)
3446 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3447 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3448 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3449 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3450 fac=dsqrt(-ael6i)*r3ij
3455 cd write (iout,'(4i5,4f10.5)')
3456 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3457 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3458 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3459 cd & uy(:,j),uz(:,j)
3460 cd write (iout,'(4f10.5)')
3461 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3462 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3463 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3464 cd write (iout,'(9f10.5/)')
3465 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3466 C Derivatives of the elements of A in virtual-bond vectors
3467 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3469 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3470 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3471 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3472 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3473 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3474 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3475 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3476 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3477 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3478 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3479 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3480 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3482 C Compute radial contributions to the gradient
3500 C Add the contributions coming from er
3503 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3504 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3505 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3506 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3509 C Derivatives in DC(i)
3510 cgrad ghalf1=0.5d0*agg(k,1)
3511 cgrad ghalf2=0.5d0*agg(k,2)
3512 cgrad ghalf3=0.5d0*agg(k,3)
3513 cgrad ghalf4=0.5d0*agg(k,4)
3514 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3515 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3516 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3517 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3518 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3519 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3520 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3521 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3522 C Derivatives in DC(i+1)
3523 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3524 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3525 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3526 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3527 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3528 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3529 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3530 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3531 C Derivatives in DC(j)
3532 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3533 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3534 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3535 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3536 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3537 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3538 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3539 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3540 C Derivatives in DC(j+1) or DC(nres-1)
3541 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3542 & -3.0d0*vryg(k,3)*ury)
3543 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3544 & -3.0d0*vrzg(k,3)*ury)
3545 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3546 & -3.0d0*vryg(k,3)*urz)
3547 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3548 & -3.0d0*vrzg(k,3)*urz)
3549 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3551 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3564 aggi(k,l)=-aggi(k,l)
3565 aggi1(k,l)=-aggi1(k,l)
3566 aggj(k,l)=-aggj(k,l)
3567 aggj1(k,l)=-aggj1(k,l)
3570 if (j.lt.nres-1) then
3576 aggi(k,l)=-aggi(k,l)
3577 aggi1(k,l)=-aggi1(k,l)
3578 aggj(k,l)=-aggj(k,l)
3579 aggj1(k,l)=-aggj1(k,l)
3590 aggi(k,l)=-aggi(k,l)
3591 aggi1(k,l)=-aggi1(k,l)
3592 aggj(k,l)=-aggj(k,l)
3593 aggj1(k,l)=-aggj1(k,l)
3598 IF (wel_loc.gt.0.0d0) THEN
3599 C Contribution to the local-electrostatic energy coming from the i-j pair
3600 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3602 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3604 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3605 & 'eelloc',i,j,eel_loc_ij
3607 eel_loc=eel_loc+eel_loc_ij
3608 C Partial derivatives in virtual-bond dihedral angles gamma
3610 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3611 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3612 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3613 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3614 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3615 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3616 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3618 ggg(l)=agg(l,1)*muij(1)+
3619 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3620 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3621 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3622 cgrad ghalf=0.5d0*ggg(l)
3623 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3624 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3628 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3631 C Remaining derivatives of eello
3633 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3634 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3635 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3636 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3637 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3638 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3639 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3640 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3643 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3644 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3645 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3646 & .and. num_conti.le.maxconts) then
3647 c write (iout,*) i,j," entered corr"
3649 C Calculate the contact function. The ith column of the array JCONT will
3650 C contain the numbers of atoms that make contacts with the atom I (of numbers
3651 C greater than I). The arrays FACONT and GACONT will contain the values of
3652 C the contact function and its derivative.
3653 c r0ij=1.02D0*rpp(iteli,itelj)
3654 c r0ij=1.11D0*rpp(iteli,itelj)
3655 r0ij=2.20D0*rpp(iteli,itelj)
3656 c r0ij=1.55D0*rpp(iteli,itelj)
3657 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3658 if (fcont.gt.0.0D0) then
3659 num_conti=num_conti+1
3660 if (num_conti.gt.maxconts) then
3661 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3662 & ' will skip next contacts for this conf.'
3664 jcont_hb(num_conti,i)=j
3665 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3666 cd & " jcont_hb",jcont_hb(num_conti,i)
3667 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3668 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3669 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3671 d_cont(num_conti,i)=rij
3672 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3673 C --- Electrostatic-interaction matrix ---
3674 a_chuj(1,1,num_conti,i)=a22
3675 a_chuj(1,2,num_conti,i)=a23
3676 a_chuj(2,1,num_conti,i)=a32
3677 a_chuj(2,2,num_conti,i)=a33
3678 C --- Gradient of rij
3680 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3687 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3688 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3689 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3690 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3691 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3696 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3697 C Calculate contact energies
3699 wij=cosa-3.0D0*cosb*cosg
3702 c fac3=dsqrt(-ael6i)/r0ij**3
3703 fac3=dsqrt(-ael6i)*r3ij
3704 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3705 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3706 if (ees0tmp.gt.0) then
3707 ees0pij=dsqrt(ees0tmp)
3711 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3712 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3713 if (ees0tmp.gt.0) then
3714 ees0mij=dsqrt(ees0tmp)
3719 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3720 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3721 C Diagnostics. Comment out or remove after debugging!
3722 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3723 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3724 c ees0m(num_conti,i)=0.0D0
3726 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3727 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3728 C Angular derivatives of the contact function
3729 ees0pij1=fac3/ees0pij
3730 ees0mij1=fac3/ees0mij
3731 fac3p=-3.0D0*fac3*rrmij
3732 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3733 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3735 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3736 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3737 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3738 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3739 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3740 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3741 ecosap=ecosa1+ecosa2
3742 ecosbp=ecosb1+ecosb2
3743 ecosgp=ecosg1+ecosg2
3744 ecosam=ecosa1-ecosa2
3745 ecosbm=ecosb1-ecosb2
3746 ecosgm=ecosg1-ecosg2
3755 facont_hb(num_conti,i)=fcont
3756 fprimcont=fprimcont/rij
3757 cd facont_hb(num_conti,i)=1.0D0
3758 C Following line is for diagnostics.
3761 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3762 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3765 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3766 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3768 gggp(1)=gggp(1)+ees0pijp*xj
3769 gggp(2)=gggp(2)+ees0pijp*yj
3770 gggp(3)=gggp(3)+ees0pijp*zj
3771 gggm(1)=gggm(1)+ees0mijp*xj
3772 gggm(2)=gggm(2)+ees0mijp*yj
3773 gggm(3)=gggm(3)+ees0mijp*zj
3774 C Derivatives due to the contact function
3775 gacont_hbr(1,num_conti,i)=fprimcont*xj
3776 gacont_hbr(2,num_conti,i)=fprimcont*yj
3777 gacont_hbr(3,num_conti,i)=fprimcont*zj
3780 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3781 c following the change of gradient-summation algorithm.
3783 cgrad ghalfp=0.5D0*gggp(k)
3784 cgrad ghalfm=0.5D0*gggm(k)
3785 gacontp_hb1(k,num_conti,i)=!ghalfp
3786 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3787 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3788 gacontp_hb2(k,num_conti,i)=!ghalfp
3789 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3790 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3791 gacontp_hb3(k,num_conti,i)=gggp(k)
3792 gacontm_hb1(k,num_conti,i)=!ghalfm
3793 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3794 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3795 gacontm_hb2(k,num_conti,i)=!ghalfm
3796 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3797 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3798 gacontm_hb3(k,num_conti,i)=gggm(k)
3800 C Diagnostics. Comment out or remove after debugging!
3802 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3803 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3804 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3805 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3806 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3807 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3810 endif ! num_conti.le.maxconts
3813 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3816 ghalf=0.5d0*agg(l,k)
3817 aggi(l,k)=aggi(l,k)+ghalf
3818 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3819 aggj(l,k)=aggj(l,k)+ghalf
3822 if (j.eq.nres-1 .and. i.lt.j-2) then
3825 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3830 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3833 C-----------------------------------------------------------------------------
3834 subroutine eturn3(i,eello_turn3)
3835 C Third- and fourth-order contributions from turns
3836 implicit real*8 (a-h,o-z)
3837 include 'DIMENSIONS'
3838 include 'COMMON.IOUNITS'
3839 include 'COMMON.GEO'
3840 include 'COMMON.VAR'
3841 include 'COMMON.LOCAL'
3842 include 'COMMON.CHAIN'
3843 include 'COMMON.DERIV'
3844 include 'COMMON.INTERACT'
3845 include 'COMMON.CONTACTS'
3846 include 'COMMON.TORSION'
3847 include 'COMMON.VECTORS'
3848 include 'COMMON.FFIELD'
3849 include 'COMMON.CONTROL'
3851 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3852 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3853 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3854 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3855 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3856 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3857 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3860 c write (iout,*) "eturn3",i,j,j1,j2
3865 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3867 C Third-order contributions
3874 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3875 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3876 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3877 call transpose2(auxmat(1,1),auxmat1(1,1))
3878 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3879 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3880 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3881 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3882 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3883 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3884 cd & ' eello_turn3_num',4*eello_turn3_num
3885 C Derivatives in gamma(i)
3886 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3887 call transpose2(auxmat2(1,1),auxmat3(1,1))
3888 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3889 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3890 C Derivatives in gamma(i+1)
3891 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3892 call transpose2(auxmat2(1,1),auxmat3(1,1))
3893 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3894 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3895 & +0.5d0*(pizda(1,1)+pizda(2,2))
3896 C Cartesian derivatives
3898 c ghalf1=0.5d0*agg(l,1)
3899 c ghalf2=0.5d0*agg(l,2)
3900 c ghalf3=0.5d0*agg(l,3)
3901 c ghalf4=0.5d0*agg(l,4)
3902 a_temp(1,1)=aggi(l,1)!+ghalf1
3903 a_temp(1,2)=aggi(l,2)!+ghalf2
3904 a_temp(2,1)=aggi(l,3)!+ghalf3
3905 a_temp(2,2)=aggi(l,4)!+ghalf4
3906 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3907 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3908 & +0.5d0*(pizda(1,1)+pizda(2,2))
3909 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3910 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3911 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3912 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3913 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3914 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3915 & +0.5d0*(pizda(1,1)+pizda(2,2))
3916 a_temp(1,1)=aggj(l,1)!+ghalf1
3917 a_temp(1,2)=aggj(l,2)!+ghalf2
3918 a_temp(2,1)=aggj(l,3)!+ghalf3
3919 a_temp(2,2)=aggj(l,4)!+ghalf4
3920 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3921 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3922 & +0.5d0*(pizda(1,1)+pizda(2,2))
3923 a_temp(1,1)=aggj1(l,1)
3924 a_temp(1,2)=aggj1(l,2)
3925 a_temp(2,1)=aggj1(l,3)
3926 a_temp(2,2)=aggj1(l,4)
3927 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3928 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3929 & +0.5d0*(pizda(1,1)+pizda(2,2))
3933 C-------------------------------------------------------------------------------
3934 subroutine eturn4(i,eello_turn4)
3935 C Third- and fourth-order contributions from turns
3936 implicit real*8 (a-h,o-z)
3937 include 'DIMENSIONS'
3938 include 'COMMON.IOUNITS'
3939 include 'COMMON.GEO'
3940 include 'COMMON.VAR'
3941 include 'COMMON.LOCAL'
3942 include 'COMMON.CHAIN'
3943 include 'COMMON.DERIV'
3944 include 'COMMON.INTERACT'
3945 include 'COMMON.CONTACTS'
3946 include 'COMMON.TORSION'
3947 include 'COMMON.VECTORS'
3948 include 'COMMON.FFIELD'
3949 include 'COMMON.CONTROL'
3951 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3952 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3953 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3954 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3955 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3956 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3957 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3960 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3962 C Fourth-order contributions
3970 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3971 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3972 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3977 iti1=itortyp(itype(i+1))
3978 iti2=itortyp(itype(i+2))
3979 iti3=itortyp(itype(i+3))
3980 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3981 call transpose2(EUg(1,1,i+1),e1t(1,1))
3982 call transpose2(Eug(1,1,i+2),e2t(1,1))
3983 call transpose2(Eug(1,1,i+3),e3t(1,1))
3984 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3985 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3986 s1=scalar2(b1(1,iti2),auxvec(1))
3987 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3988 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3989 s2=scalar2(b1(1,iti1),auxvec(1))
3990 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3991 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3992 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3993 eello_turn4=eello_turn4-(s1+s2+s3)
3994 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3995 & 'eturn4',i,j,-(s1+s2+s3)
3996 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3997 cd & ' eello_turn4_num',8*eello_turn4_num
3998 C Derivatives in gamma(i)
3999 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
4000 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
4001 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
4002 s1=scalar2(b1(1,iti2),auxvec(1))
4003 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
4004 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4005 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
4006 C Derivatives in gamma(i+1)
4007 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
4008 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
4009 s2=scalar2(b1(1,iti1),auxvec(1))
4010 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
4011 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
4012 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4013 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
4014 C Derivatives in gamma(i+2)
4015 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
4016 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
4017 s1=scalar2(b1(1,iti2),auxvec(1))
4018 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
4019 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
4020 s2=scalar2(b1(1,iti1),auxvec(1))
4021 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
4022 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
4023 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4024 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
4025 C Cartesian derivatives
4026 C Derivatives of this turn contributions in DC(i+2)
4027 if (j.lt.nres-1) then
4029 a_temp(1,1)=agg(l,1)
4030 a_temp(1,2)=agg(l,2)
4031 a_temp(2,1)=agg(l,3)
4032 a_temp(2,2)=agg(l,4)
4033 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4034 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4035 s1=scalar2(b1(1,iti2),auxvec(1))
4036 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4037 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4038 s2=scalar2(b1(1,iti1),auxvec(1))
4039 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4040 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4041 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4043 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
4046 C Remaining derivatives of this turn contribution
4048 a_temp(1,1)=aggi(l,1)
4049 a_temp(1,2)=aggi(l,2)
4050 a_temp(2,1)=aggi(l,3)
4051 a_temp(2,2)=aggi(l,4)
4052 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4053 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4054 s1=scalar2(b1(1,iti2),auxvec(1))
4055 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4056 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4057 s2=scalar2(b1(1,iti1),auxvec(1))
4058 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4059 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4060 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4061 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
4062 a_temp(1,1)=aggi1(l,1)
4063 a_temp(1,2)=aggi1(l,2)
4064 a_temp(2,1)=aggi1(l,3)
4065 a_temp(2,2)=aggi1(l,4)
4066 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4067 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4068 s1=scalar2(b1(1,iti2),auxvec(1))
4069 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4070 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4071 s2=scalar2(b1(1,iti1),auxvec(1))
4072 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4073 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4074 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4075 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
4076 a_temp(1,1)=aggj(l,1)
4077 a_temp(1,2)=aggj(l,2)
4078 a_temp(2,1)=aggj(l,3)
4079 a_temp(2,2)=aggj(l,4)
4080 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4081 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4082 s1=scalar2(b1(1,iti2),auxvec(1))
4083 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4084 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4085 s2=scalar2(b1(1,iti1),auxvec(1))
4086 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4087 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4088 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4089 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
4090 a_temp(1,1)=aggj1(l,1)
4091 a_temp(1,2)=aggj1(l,2)
4092 a_temp(2,1)=aggj1(l,3)
4093 a_temp(2,2)=aggj1(l,4)
4094 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4095 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4096 s1=scalar2(b1(1,iti2),auxvec(1))
4097 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4098 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4099 s2=scalar2(b1(1,iti1),auxvec(1))
4100 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4101 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4102 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4103 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4104 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4108 C-----------------------------------------------------------------------------
4109 subroutine vecpr(u,v,w)
4110 implicit real*8(a-h,o-z)
4111 dimension u(3),v(3),w(3)
4112 w(1)=u(2)*v(3)-u(3)*v(2)
4113 w(2)=-u(1)*v(3)+u(3)*v(1)
4114 w(3)=u(1)*v(2)-u(2)*v(1)
4117 C-----------------------------------------------------------------------------
4118 subroutine unormderiv(u,ugrad,unorm,ungrad)
4119 C This subroutine computes the derivatives of a normalized vector u, given
4120 C the derivatives computed without normalization conditions, ugrad. Returns
4123 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4124 double precision vec(3)
4125 double precision scalar
4127 c write (2,*) 'ugrad',ugrad
4130 vec(i)=scalar(ugrad(1,i),u(1))
4132 c write (2,*) 'vec',vec
4135 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4138 c write (2,*) 'ungrad',ungrad
4141 C-----------------------------------------------------------------------------
4142 subroutine escp_soft_sphere(evdw2,evdw2_14)
4144 C This subroutine calculates the excluded-volume interaction energy between
4145 C peptide-group centers and side chains and its gradient in virtual-bond and
4146 C side-chain vectors.
4148 implicit real*8 (a-h,o-z)
4149 include 'DIMENSIONS'
4150 include 'COMMON.GEO'
4151 include 'COMMON.VAR'
4152 include 'COMMON.LOCAL'
4153 include 'COMMON.CHAIN'
4154 include 'COMMON.DERIV'
4155 include 'COMMON.INTERACT'
4156 include 'COMMON.FFIELD'
4157 include 'COMMON.IOUNITS'
4158 include 'COMMON.CONTROL'
4163 cd print '(a)','Enter ESCP'
4164 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4165 do i=iatscp_s,iatscp_e
4167 xi=0.5D0*(c(1,i)+c(1,i+1))
4168 yi=0.5D0*(c(2,i)+c(2,i+1))
4169 zi=0.5D0*(c(3,i)+c(3,i+1))
4171 do iint=1,nscp_gr(i)
4173 do j=iscpstart(i,iint),iscpend(i,iint)
4175 C Uncomment following three lines for SC-p interactions
4179 C Uncomment following three lines for Ca-p interactions
4183 rij=xj*xj+yj*yj+zj*zj
4186 if (rij.lt.r0ijsq) then
4187 evdwij=0.25d0*(rij-r0ijsq)**2
4195 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4200 cgrad if (j.lt.i) then
4201 cd write (iout,*) 'j<i'
4202 C Uncomment following three lines for SC-p interactions
4204 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4207 cd write (iout,*) 'j>i'
4209 cgrad ggg(k)=-ggg(k)
4210 C Uncomment following line for SC-p interactions
4211 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4215 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4217 cgrad kstart=min0(i+1,j)
4218 cgrad kend=max0(i-1,j-1)
4219 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4220 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4221 cgrad do k=kstart,kend
4223 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4227 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4228 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4236 C-----------------------------------------------------------------------------
4237 subroutine escp(evdw2,evdw2_14)
4239 C This subroutine calculates the excluded-volume interaction energy between
4240 C peptide-group centers and side chains and its gradient in virtual-bond and
4241 C side-chain vectors.
4243 implicit real*8 (a-h,o-z)
4244 include 'DIMENSIONS'
4245 include 'COMMON.GEO'
4246 include 'COMMON.VAR'
4247 include 'COMMON.LOCAL'
4248 include 'COMMON.CHAIN'
4249 include 'COMMON.DERIV'
4250 include 'COMMON.INTERACT'
4251 include 'COMMON.FFIELD'
4252 include 'COMMON.IOUNITS'
4253 include 'COMMON.CONTROL'
4257 cd print '(a)','Enter ESCP'
4258 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4259 do i=iatscp_s,iatscp_e
4261 xi=0.5D0*(c(1,i)+c(1,i+1))
4262 yi=0.5D0*(c(2,i)+c(2,i+1))
4263 zi=0.5D0*(c(3,i)+c(3,i+1))
4265 do iint=1,nscp_gr(i)
4267 do j=iscpstart(i,iint),iscpend(i,iint)
4269 C Uncomment following three lines for SC-p interactions
4273 C Uncomment following three lines for Ca-p interactions
4277 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4279 e1=fac*fac*aad(itypj,iteli)
4280 e2=fac*bad(itypj,iteli)
4281 if (iabs(j-i) .le. 2) then
4284 evdw2_14=evdw2_14+e1+e2
4288 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4289 & 'evdw2',i,j,evdwij
4291 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4293 fac=-(evdwij+e1)*rrij
4297 cgrad if (j.lt.i) then
4298 cd write (iout,*) 'j<i'
4299 C Uncomment following three lines for SC-p interactions
4301 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4304 cd write (iout,*) 'j>i'
4306 cgrad ggg(k)=-ggg(k)
4307 C Uncomment following line for SC-p interactions
4308 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4309 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4313 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4315 cgrad kstart=min0(i+1,j)
4316 cgrad kend=max0(i-1,j-1)
4317 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4318 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4319 cgrad do k=kstart,kend
4321 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4325 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4326 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4334 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4335 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4336 gradx_scp(j,i)=expon*gradx_scp(j,i)
4339 C******************************************************************************
4343 C To save time the factor EXPON has been extracted from ALL components
4344 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4347 C******************************************************************************
4350 C--------------------------------------------------------------------------
4351 subroutine edis(ehpb)
4353 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4355 implicit real*8 (a-h,o-z)
4356 include 'DIMENSIONS'
4357 include 'COMMON.SBRIDGE'
4358 include 'COMMON.CHAIN'
4359 include 'COMMON.DERIV'
4360 include 'COMMON.VAR'
4361 include 'COMMON.INTERACT'
4362 include 'COMMON.IOUNITS'
4365 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4366 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4367 if (link_end.eq.0) return
4368 do i=link_start,link_end
4369 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4370 C CA-CA distance used in regularization of structure.
4373 C iii and jjj point to the residues for which the distance is assigned.
4374 if (ii.gt.nres) then
4381 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4382 c & dhpb(i),dhpb1(i),forcon(i)
4383 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4384 C distance and angle dependent SS bond potential.
4385 cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4386 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4387 if (.not.dyn_ss .and. i.le.nss) then
4388 C 15/02/13 CC dynamic SSbond - additional check
4390 & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4391 call ssbond_ene(iii,jjj,eij)
4394 cd write (iout,*) "eij",eij
4395 else if (ii.gt.nres .and. jj.gt.nres) then
4396 c Restraints from contact prediction
4398 if (dhpb1(i).gt.0.0d0) then
4399 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4400 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4401 c write (iout,*) "beta nmr",
4402 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4406 C Get the force constant corresponding to this distance.
4408 C Calculate the contribution to energy.
4409 ehpb=ehpb+waga*rdis*rdis
4410 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4412 C Evaluate gradient.
4417 ggg(j)=fac*(c(j,jj)-c(j,ii))
4420 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4421 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4424 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4425 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4428 C Calculate the distance between the two points and its difference from the
4431 if (dhpb1(i).gt.0.0d0) then
4432 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4433 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4434 c write (iout,*) "alph nmr",
4435 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4438 C Get the force constant corresponding to this distance.
4440 C Calculate the contribution to energy.
4441 ehpb=ehpb+waga*rdis*rdis
4442 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4444 C Evaluate gradient.
4448 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4449 cd & ' waga=',waga,' fac=',fac
4451 ggg(j)=fac*(c(j,jj)-c(j,ii))
4453 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4454 C If this is a SC-SC distance, we need to calculate the contributions to the
4455 C Cartesian gradient in the SC vectors (ghpbx).
4458 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4459 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4462 cgrad do j=iii,jjj-1
4464 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4468 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4469 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4476 C--------------------------------------------------------------------------
4477 subroutine ssbond_ene(i,j,eij)
4479 C Calculate the distance and angle dependent SS-bond potential energy
4480 C using a free-energy function derived based on RHF/6-31G** ab initio
4481 C calculations of diethyl disulfide.
4483 C A. Liwo and U. Kozlowska, 11/24/03
4485 implicit real*8 (a-h,o-z)
4486 include 'DIMENSIONS'
4487 include 'COMMON.SBRIDGE'
4488 include 'COMMON.CHAIN'
4489 include 'COMMON.DERIV'
4490 include 'COMMON.LOCAL'
4491 include 'COMMON.INTERACT'
4492 include 'COMMON.VAR'
4493 include 'COMMON.IOUNITS'
4494 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4499 dxi=dc_norm(1,nres+i)
4500 dyi=dc_norm(2,nres+i)
4501 dzi=dc_norm(3,nres+i)
4502 c dsci_inv=dsc_inv(itypi)
4503 dsci_inv=vbld_inv(nres+i)
4505 c dscj_inv=dsc_inv(itypj)
4506 dscj_inv=vbld_inv(nres+j)
4510 dxj=dc_norm(1,nres+j)
4511 dyj=dc_norm(2,nres+j)
4512 dzj=dc_norm(3,nres+j)
4513 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4518 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4519 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4520 om12=dxi*dxj+dyi*dyj+dzi*dzj
4522 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4523 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4529 deltat12=om2-om1+2.0d0
4531 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4532 & +akct*deltad*deltat12+ebr
4533 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4534 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4535 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4536 c & " deltat12",deltat12," eij",eij
4537 ed=2*akcm*deltad+akct*deltat12
4539 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4540 eom1=-2*akth*deltat1-pom1-om2*pom2
4541 eom2= 2*akth*deltat2+pom1-om1*pom2
4544 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4545 ghpbx(k,i)=ghpbx(k,i)-ggk
4546 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4547 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4548 ghpbx(k,j)=ghpbx(k,j)+ggk
4549 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4550 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4551 ghpbc(k,i)=ghpbc(k,i)-ggk
4552 ghpbc(k,j)=ghpbc(k,j)+ggk
4555 C Calculate the components of the gradient in DC and X
4559 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4564 C--------------------------------------------------------------------------
4565 subroutine ebond(estr)
4567 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4569 implicit real*8 (a-h,o-z)
4570 include 'DIMENSIONS'
4571 include 'COMMON.LOCAL'
4572 include 'COMMON.GEO'
4573 include 'COMMON.INTERACT'
4574 include 'COMMON.DERIV'
4575 include 'COMMON.VAR'
4576 include 'COMMON.CHAIN'
4577 include 'COMMON.IOUNITS'
4578 include 'COMMON.NAMES'
4579 include 'COMMON.FFIELD'
4580 include 'COMMON.CONTROL'
4581 include 'COMMON.SETUP'
4582 double precision u(3),ud(3)
4584 do i=ibondp_start,ibondp_end
4585 diff = vbld(i)-vbldp0
4586 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4589 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4591 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4595 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4597 do i=ibond_start,ibond_end
4602 diff=vbld(i+nres)-vbldsc0(1,iti)
4603 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4604 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4605 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4607 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4611 diff=vbld(i+nres)-vbldsc0(j,iti)
4612 ud(j)=aksc(j,iti)*diff
4613 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4627 uprod2=uprod2*u(k)*u(k)
4631 usumsqder=usumsqder+ud(j)*uprod2
4633 estr=estr+uprod/usum
4635 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4643 C--------------------------------------------------------------------------
4644 subroutine ebend(etheta)
4646 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4647 C angles gamma and its derivatives in consecutive thetas and gammas.
4649 implicit real*8 (a-h,o-z)
4650 include 'DIMENSIONS'
4651 include 'COMMON.LOCAL'
4652 include 'COMMON.GEO'
4653 include 'COMMON.INTERACT'
4654 include 'COMMON.DERIV'
4655 include 'COMMON.VAR'
4656 include 'COMMON.CHAIN'
4657 include 'COMMON.IOUNITS'
4658 include 'COMMON.NAMES'
4659 include 'COMMON.FFIELD'
4660 include 'COMMON.CONTROL'
4661 common /calcthet/ term1,term2,termm,diffak,ratak,
4662 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4663 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4664 double precision y(2),z(2)
4666 c time11=dexp(-2*time)
4669 c write (*,'(a,i2)') 'EBEND ICG=',icg
4670 do i=ithet_start,ithet_end
4671 C Zero the energy function and its derivative at 0 or pi.
4672 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4677 if (phii.ne.phii) phii=150.0
4690 if (phii1.ne.phii1) phii1=150.0
4702 C Calculate the "mean" value of theta from the part of the distribution
4703 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4704 C In following comments this theta will be referred to as t_c.
4705 thet_pred_mean=0.0d0
4709 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4711 dthett=thet_pred_mean*ssd
4712 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4713 C Derivatives of the "mean" values in gamma1 and gamma2.
4714 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4715 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4716 if (theta(i).gt.pi-delta) then
4717 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4719 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4720 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4721 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4723 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4725 else if (theta(i).lt.delta) then
4726 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4727 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4728 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4730 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4731 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4734 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4737 etheta=etheta+ethetai
4738 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4740 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4741 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4742 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
4744 C Ufff.... We've done all this!!!
4747 C---------------------------------------------------------------------------
4748 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4750 implicit real*8 (a-h,o-z)
4751 include 'DIMENSIONS'
4752 include 'COMMON.LOCAL'
4753 include 'COMMON.IOUNITS'
4754 common /calcthet/ term1,term2,termm,diffak,ratak,
4755 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4756 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4757 C Calculate the contributions to both Gaussian lobes.
4758 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4759 C The "polynomial part" of the "standard deviation" of this part of
4763 sig=sig*thet_pred_mean+polthet(j,it)
4765 C Derivative of the "interior part" of the "standard deviation of the"
4766 C gamma-dependent Gaussian lobe in t_c.
4767 sigtc=3*polthet(3,it)
4769 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4772 C Set the parameters of both Gaussian lobes of the distribution.
4773 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4774 fac=sig*sig+sigc0(it)
4777 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4778 sigsqtc=-4.0D0*sigcsq*sigtc
4779 c print *,i,sig,sigtc,sigsqtc
4780 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4781 sigtc=-sigtc/(fac*fac)
4782 C Following variable is sigma(t_c)**(-2)
4783 sigcsq=sigcsq*sigcsq
4785 sig0inv=1.0D0/sig0i**2
4786 delthec=thetai-thet_pred_mean
4787 delthe0=thetai-theta0i
4788 term1=-0.5D0*sigcsq*delthec*delthec
4789 term2=-0.5D0*sig0inv*delthe0*delthe0
4790 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4791 C NaNs in taking the logarithm. We extract the largest exponent which is added
4792 C to the energy (this being the log of the distribution) at the end of energy
4793 C term evaluation for this virtual-bond angle.
4794 if (term1.gt.term2) then
4796 term2=dexp(term2-termm)
4800 term1=dexp(term1-termm)
4803 C The ratio between the gamma-independent and gamma-dependent lobes of
4804 C the distribution is a Gaussian function of thet_pred_mean too.
4805 diffak=gthet(2,it)-thet_pred_mean
4806 ratak=diffak/gthet(3,it)**2
4807 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4808 C Let's differentiate it in thet_pred_mean NOW.
4810 C Now put together the distribution terms to make complete distribution.
4811 termexp=term1+ak*term2
4812 termpre=sigc+ak*sig0i
4813 C Contribution of the bending energy from this theta is just the -log of
4814 C the sum of the contributions from the two lobes and the pre-exponential
4815 C factor. Simple enough, isn't it?
4816 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4817 C NOW the derivatives!!!
4818 C 6/6/97 Take into account the deformation.
4819 E_theta=(delthec*sigcsq*term1
4820 & +ak*delthe0*sig0inv*term2)/termexp
4821 E_tc=((sigtc+aktc*sig0i)/termpre
4822 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4823 & aktc*term2)/termexp)
4826 c-----------------------------------------------------------------------------
4827 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4828 implicit real*8 (a-h,o-z)
4829 include 'DIMENSIONS'
4830 include 'COMMON.LOCAL'
4831 include 'COMMON.IOUNITS'
4832 common /calcthet/ term1,term2,termm,diffak,ratak,
4833 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4834 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4835 delthec=thetai-thet_pred_mean
4836 delthe0=thetai-theta0i
4837 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4838 t3 = thetai-thet_pred_mean
4842 t14 = t12+t6*sigsqtc
4844 t21 = thetai-theta0i
4850 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4851 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4852 & *(-t12*t9-ak*sig0inv*t27)
4856 C--------------------------------------------------------------------------
4857 subroutine ebend(etheta)
4859 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4860 C angles gamma and its derivatives in consecutive thetas and gammas.
4861 C ab initio-derived potentials from
4862 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4864 implicit real*8 (a-h,o-z)
4865 include 'DIMENSIONS'
4866 include 'COMMON.LOCAL'
4867 include 'COMMON.GEO'
4868 include 'COMMON.INTERACT'
4869 include 'COMMON.DERIV'
4870 include 'COMMON.VAR'
4871 include 'COMMON.CHAIN'
4872 include 'COMMON.IOUNITS'
4873 include 'COMMON.NAMES'
4874 include 'COMMON.FFIELD'
4875 include 'COMMON.CONTROL'
4876 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4877 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4878 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4879 & sinph1ph2(maxdouble,maxdouble)
4880 logical lprn /.false./, lprn1 /.false./
4882 c write (iout,*) "EBEND ithet_start",ithet_start,
4883 c & " ithet_end",ithet_end
4884 do i=ithet_start,ithet_end
4885 if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4886 &(itype(i).eq.ntyp1)) cycle
4890 theti2=0.5d0*theta(i)
4891 ityp2=ithetyp(itype(i-1))
4893 coskt(k)=dcos(k*theti2)
4894 sinkt(k)=dsin(k*theti2)
4897 if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
4900 if (phii.ne.phii) phii=150.0
4904 ityp1=ithetyp(itype(i-2))
4906 cosph1(k)=dcos(k*phii)
4907 sinph1(k)=dsin(k*phii)
4911 ityp1=ithetyp(itype(i-2))
4917 if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
4920 if (phii1.ne.phii1) phii1=150.0
4925 ityp3=ithetyp(itype(i))
4927 cosph2(k)=dcos(k*phii1)
4928 sinph2(k)=dsin(k*phii1)
4932 ityp3=ithetyp(itype(i))
4938 ethetai=aa0thet(ityp1,ityp2,ityp3)
4941 ccl=cosph1(l)*cosph2(k-l)
4942 ssl=sinph1(l)*sinph2(k-l)
4943 scl=sinph1(l)*cosph2(k-l)
4944 csl=cosph1(l)*sinph2(k-l)
4945 cosph1ph2(l,k)=ccl-ssl
4946 cosph1ph2(k,l)=ccl+ssl
4947 sinph1ph2(l,k)=scl+csl
4948 sinph1ph2(k,l)=scl-csl
4952 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4953 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4954 write (iout,*) "coskt and sinkt"
4956 write (iout,*) k,coskt(k),sinkt(k)
4960 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4961 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4964 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4965 & " ethetai",ethetai
4968 write (iout,*) "cosph and sinph"
4970 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4972 write (iout,*) "cosph1ph2 and sinph2ph2"
4975 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4976 & sinph1ph2(l,k),sinph1ph2(k,l)
4979 write(iout,*) "ethetai",ethetai
4983 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4984 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4985 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4986 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4987 ethetai=ethetai+sinkt(m)*aux
4988 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4989 dephii=dephii+k*sinkt(m)*(
4990 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4991 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4992 dephii1=dephii1+k*sinkt(m)*(
4993 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4994 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4996 & write (iout,*) "m",m," k",k," bbthet",
4997 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4998 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4999 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
5000 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5004 & write(iout,*) "ethetai",ethetai
5008 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5009 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
5010 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5011 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
5012 ethetai=ethetai+sinkt(m)*aux
5013 dethetai=dethetai+0.5d0*m*coskt(m)*aux
5014 dephii=dephii+l*sinkt(m)*(
5015 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
5016 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5017 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5018 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5019 dephii1=dephii1+(k-l)*sinkt(m)*(
5020 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5021 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5022 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
5023 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5025 write (iout,*) "m",m," k",k," l",l," ffthet",
5026 & ffthet(l,k,m,ityp1,ityp2,ityp3),
5027 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
5028 & ggthet(l,k,m,ityp1,ityp2,ityp3),
5029 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5030 write (iout,*) cosph1ph2(l,k)*sinkt(m),
5031 & cosph1ph2(k,l)*sinkt(m),
5032 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
5039 if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
5040 & 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
5041 & phii1*rad2deg,ethetai
5043 etheta=etheta+ethetai
5044 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
5045 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
5046 gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
5052 c-----------------------------------------------------------------------------
5053 subroutine esc(escloc)
5054 C Calculate the local energy of a side chain and its derivatives in the
5055 C corresponding virtual-bond valence angles THETA and the spherical angles
5057 implicit real*8 (a-h,o-z)
5058 include 'DIMENSIONS'
5059 include 'COMMON.GEO'
5060 include 'COMMON.LOCAL'
5061 include 'COMMON.VAR'
5062 include 'COMMON.INTERACT'
5063 include 'COMMON.DERIV'
5064 include 'COMMON.CHAIN'
5065 include 'COMMON.IOUNITS'
5066 include 'COMMON.NAMES'
5067 include 'COMMON.FFIELD'
5068 include 'COMMON.CONTROL'
5069 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
5070 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
5071 common /sccalc/ time11,time12,time112,theti,it,nlobit
5074 c write (iout,'(a)') 'ESC'
5075 do i=loc_start,loc_end
5077 if (it.eq.10) goto 1
5079 c print *,'i=',i,' it=',it,' nlobit=',nlobit
5080 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
5081 theti=theta(i+1)-pipol
5086 if (x(2).gt.pi-delta) then
5090 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5092 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5093 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
5095 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5096 & ddersc0(1),dersc(1))
5097 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
5098 & ddersc0(3),dersc(3))
5100 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5102 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5103 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5104 & dersc0(2),esclocbi,dersc02)
5105 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5107 call splinthet(x(2),0.5d0*delta,ss,ssd)
5112 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5114 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5115 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5117 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5119 c write (iout,*) escloci
5120 else if (x(2).lt.delta) then
5124 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5126 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5127 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5129 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5130 & ddersc0(1),dersc(1))
5131 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5132 & ddersc0(3),dersc(3))
5134 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5136 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5137 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5138 & dersc0(2),esclocbi,dersc02)
5139 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5144 call splinthet(x(2),0.5d0*delta,ss,ssd)
5146 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5148 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5149 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5151 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5152 c write (iout,*) escloci
5154 call enesc(x,escloci,dersc,ddummy,.false.)
5157 escloc=escloc+escloci
5158 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5159 & 'escloc',i,escloci
5160 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5162 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5164 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5165 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5170 C---------------------------------------------------------------------------
5171 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5172 implicit real*8 (a-h,o-z)
5173 include 'DIMENSIONS'
5174 include 'COMMON.GEO'
5175 include 'COMMON.LOCAL'
5176 include 'COMMON.IOUNITS'
5177 common /sccalc/ time11,time12,time112,theti,it,nlobit
5178 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5179 double precision contr(maxlob,-1:1)
5181 c write (iout,*) 'it=',it,' nlobit=',nlobit
5185 if (mixed) ddersc(j)=0.0d0
5189 C Because of periodicity of the dependence of the SC energy in omega we have
5190 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5191 C To avoid underflows, first compute & store the exponents.
5199 z(k)=x(k)-censc(k,j,it)
5204 Axk=Axk+gaussc(l,k,j,it)*z(l)
5210 expfac=expfac+Ax(k,j,iii)*z(k)
5218 C As in the case of ebend, we want to avoid underflows in exponentiation and
5219 C subsequent NaNs and INFs in energy calculation.
5220 C Find the largest exponent
5224 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5228 cd print *,'it=',it,' emin=',emin
5230 C Compute the contribution to SC energy and derivatives
5235 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5236 if(adexp.ne.adexp) adexp=1.0
5239 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5241 cd print *,'j=',j,' expfac=',expfac
5242 escloc_i=escloc_i+expfac
5244 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5248 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5249 & +gaussc(k,2,j,it))*expfac
5256 dersc(1)=dersc(1)/cos(theti)**2
5257 ddersc(1)=ddersc(1)/cos(theti)**2
5260 escloci=-(dlog(escloc_i)-emin)
5262 dersc(j)=dersc(j)/escloc_i
5266 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5271 C------------------------------------------------------------------------------
5272 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5273 implicit real*8 (a-h,o-z)
5274 include 'DIMENSIONS'
5275 include 'COMMON.GEO'
5276 include 'COMMON.LOCAL'
5277 include 'COMMON.IOUNITS'
5278 common /sccalc/ time11,time12,time112,theti,it,nlobit
5279 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5280 double precision contr(maxlob)
5291 z(k)=x(k)-censc(k,j,it)
5297 Axk=Axk+gaussc(l,k,j,it)*z(l)
5303 expfac=expfac+Ax(k,j)*z(k)
5308 C As in the case of ebend, we want to avoid underflows in exponentiation and
5309 C subsequent NaNs and INFs in energy calculation.
5310 C Find the largest exponent
5313 if (emin.gt.contr(j)) emin=contr(j)
5317 C Compute the contribution to SC energy and derivatives
5321 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5322 escloc_i=escloc_i+expfac
5324 dersc(k)=dersc(k)+Ax(k,j)*expfac
5326 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5327 & +gaussc(1,2,j,it))*expfac
5331 dersc(1)=dersc(1)/cos(theti)**2
5332 dersc12=dersc12/cos(theti)**2
5333 escloci=-(dlog(escloc_i)-emin)
5335 dersc(j)=dersc(j)/escloc_i
5337 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5341 c----------------------------------------------------------------------------------
5342 subroutine esc(escloc)
5343 C Calculate the local energy of a side chain and its derivatives in the
5344 C corresponding virtual-bond valence angles THETA and the spherical angles
5345 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5346 C added by Urszula Kozlowska. 07/11/2007
5348 implicit real*8 (a-h,o-z)
5349 include 'DIMENSIONS'
5350 include 'COMMON.GEO'
5351 include 'COMMON.LOCAL'
5352 include 'COMMON.VAR'
5353 include 'COMMON.SCROT'
5354 include 'COMMON.INTERACT'
5355 include 'COMMON.DERIV'
5356 include 'COMMON.CHAIN'
5357 include 'COMMON.IOUNITS'
5358 include 'COMMON.NAMES'
5359 include 'COMMON.FFIELD'
5360 include 'COMMON.CONTROL'
5361 include 'COMMON.VECTORS'
5362 double precision x_prime(3),y_prime(3),z_prime(3)
5363 & , sumene,dsc_i,dp2_i,x(65),
5364 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5365 & de_dxx,de_dyy,de_dzz,de_dt
5366 double precision s1_t,s1_6_t,s2_t,s2_6_t
5368 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5369 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5370 & dt_dCi(3),dt_dCi1(3)
5371 common /sccalc/ time11,time12,time112,theti,it,nlobit
5374 c write(iout,*) "ESC: loc_start",loc_start," loc_end",loc_end
5375 do i=loc_start,loc_end
5376 costtab(i+1) =dcos(theta(i+1))
5377 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5378 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5379 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5380 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5381 cosfac=dsqrt(cosfac2)
5382 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5383 sinfac=dsqrt(sinfac2)
5385 if (it.eq.10) goto 1
5387 C Compute the axes of tghe local cartesian coordinates system; store in
5388 c x_prime, y_prime and z_prime
5395 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5396 C & dc_norm(3,i+nres)
5398 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5399 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5402 z_prime(j) = -uz(j,i-1)
5405 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5406 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5407 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5408 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5409 c & " xy",scalar(x_prime(1),y_prime(1)),
5410 c & " xz",scalar(x_prime(1),z_prime(1)),
5411 c & " yy",scalar(y_prime(1),y_prime(1)),
5412 c & " yz",scalar(y_prime(1),z_prime(1)),
5413 c & " zz",scalar(z_prime(1),z_prime(1))
5415 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5416 C to local coordinate system. Store in xx, yy, zz.
5422 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5423 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5424 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5431 C Compute the energy of the ith side cbain
5433 c write (2,*) "xx",xx," yy",yy," zz",zz
5436 x(j) = sc_parmin(j,it)
5439 Cc diagnostics - remove later
5441 yy1 = dsin(alph(2))*dcos(omeg(2))
5442 zz1 = -dsin(alph(2))*dsin(omeg(2))
5443 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5444 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5446 C," --- ", xx_w,yy_w,zz_w
5449 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5450 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5452 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5453 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5455 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5456 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5457 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5458 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5459 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5461 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5462 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5463 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5464 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5465 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5467 dsc_i = 0.743d0+x(61)
5469 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5470 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5471 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5472 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5473 s1=(1+x(63))/(0.1d0 + dscp1)
5474 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5475 s2=(1+x(65))/(0.1d0 + dscp2)
5476 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5477 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5478 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5479 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5481 c & dscp1,dscp2,sumene
5482 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5483 escloc = escloc + sumene
5484 c write (2,*) "i",i," escloc",sumene,escloc
5487 C This section to check the numerical derivatives of the energy of ith side
5488 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5489 C #define DEBUG in the code to turn it on.
5491 write (2,*) "sumene =",sumene
5495 write (2,*) xx,yy,zz
5496 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5497 de_dxx_num=(sumenep-sumene)/aincr
5499 write (2,*) "xx+ sumene from enesc=",sumenep
5502 write (2,*) xx,yy,zz
5503 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5504 de_dyy_num=(sumenep-sumene)/aincr
5506 write (2,*) "yy+ sumene from enesc=",sumenep
5509 write (2,*) xx,yy,zz
5510 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5511 de_dzz_num=(sumenep-sumene)/aincr
5513 write (2,*) "zz+ sumene from enesc=",sumenep
5514 costsave=cost2tab(i+1)
5515 sintsave=sint2tab(i+1)
5516 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5517 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5518 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5519 de_dt_num=(sumenep-sumene)/aincr
5520 write (2,*) " t+ sumene from enesc=",sumenep
5521 cost2tab(i+1)=costsave
5522 sint2tab(i+1)=sintsave
5523 C End of diagnostics section.
5526 C Compute the gradient of esc
5528 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5529 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5530 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5531 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5532 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5533 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5534 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5535 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5536 pom1=(sumene3*sint2tab(i+1)+sumene1)
5537 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5538 pom2=(sumene4*cost2tab(i+1)+sumene2)
5539 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5540 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5541 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5542 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5544 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5545 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5546 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5548 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5549 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5550 & +(pom1+pom2)*pom_dx
5552 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5555 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5556 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5557 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5559 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5560 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5561 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5562 & +x(59)*zz**2 +x(60)*xx*zz
5563 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5564 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5565 & +(pom1-pom2)*pom_dy
5567 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5570 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5571 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5572 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5573 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5574 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5575 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5576 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5577 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5579 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5582 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5583 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5584 & +pom1*pom_dt1+pom2*pom_dt2
5586 write(2,*), "de_dt = ", de_dt,de_dt_num
5590 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5591 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5592 cosfac2xx=cosfac2*xx
5593 sinfac2yy=sinfac2*yy
5595 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5597 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5599 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5600 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5601 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5602 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5603 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5604 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5605 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5606 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5607 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5608 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5612 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5613 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5616 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5617 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5618 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5620 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5621 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5625 dXX_Ctab(k,i)=dXX_Ci(k)
5626 dXX_C1tab(k,i)=dXX_Ci1(k)
5627 dYY_Ctab(k,i)=dYY_Ci(k)
5628 dYY_C1tab(k,i)=dYY_Ci1(k)
5629 dZZ_Ctab(k,i)=dZZ_Ci(k)
5630 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5631 dXX_XYZtab(k,i)=dXX_XYZ(k)
5632 dYY_XYZtab(k,i)=dYY_XYZ(k)
5633 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5637 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5638 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5639 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5640 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5641 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5643 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5644 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5645 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5646 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5647 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5648 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5649 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5650 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5652 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5653 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5655 C to check gradient call subroutine check_grad
5661 c------------------------------------------------------------------------------
5662 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5664 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5665 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5666 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5667 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5669 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5670 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5672 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5673 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5674 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5675 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5676 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5678 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5679 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5680 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5681 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5682 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5684 dsc_i = 0.743d0+x(61)
5686 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5687 & *(xx*cost2+yy*sint2))
5688 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5689 & *(xx*cost2-yy*sint2))
5690 s1=(1+x(63))/(0.1d0 + dscp1)
5691 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5692 s2=(1+x(65))/(0.1d0 + dscp2)
5693 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5694 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5695 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5700 c------------------------------------------------------------------------------
5701 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5703 C This procedure calculates two-body contact function g(rij) and its derivative:
5706 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5709 C where x=(rij-r0ij)/delta
5711 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5714 double precision rij,r0ij,eps0ij,fcont,fprimcont
5715 double precision x,x2,x4,delta
5719 if (x.lt.-1.0D0) then
5722 else if (x.le.1.0D0) then
5725 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5726 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5733 c------------------------------------------------------------------------------
5734 subroutine splinthet(theti,delta,ss,ssder)
5735 implicit real*8 (a-h,o-z)
5736 include 'DIMENSIONS'
5737 include 'COMMON.VAR'
5738 include 'COMMON.GEO'
5741 if (theti.gt.pipol) then
5742 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5744 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5749 c------------------------------------------------------------------------------
5750 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5752 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5753 double precision ksi,ksi2,ksi3,a1,a2,a3
5754 a1=fprim0*delta/(f1-f0)
5760 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5761 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5764 c------------------------------------------------------------------------------
5765 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5767 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5768 double precision ksi,ksi2,ksi3,a1,a2,a3
5773 a2=3*(f1x-f0x)-2*fprim0x*delta
5774 a3=fprim0x*delta-2*(f1x-f0x)
5775 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5778 C-----------------------------------------------------------------------------
5780 C-----------------------------------------------------------------------------
5781 subroutine etor(etors,edihcnstr)
5782 implicit real*8 (a-h,o-z)
5783 include 'DIMENSIONS'
5784 include 'COMMON.VAR'
5785 include 'COMMON.GEO'
5786 include 'COMMON.LOCAL'
5787 include 'COMMON.TORSION'
5788 include 'COMMON.INTERACT'
5789 include 'COMMON.DERIV'
5790 include 'COMMON.CHAIN'
5791 include 'COMMON.NAMES'
5792 include 'COMMON.IOUNITS'
5793 include 'COMMON.FFIELD'
5794 include 'COMMON.TORCNSTR'
5795 include 'COMMON.CONTROL'
5797 C Set lprn=.true. for debugging
5801 do i=iphi_start,iphi_end
5803 itori=itortyp(itype(i-2))
5804 itori1=itortyp(itype(i-1))
5807 C Proline-Proline pair is a special case...
5808 if (itori.eq.3 .and. itori1.eq.3) then
5809 if (phii.gt.-dwapi3) then
5811 fac=1.0D0/(1.0D0-cosphi)
5812 etorsi=v1(1,3,3)*fac
5813 etorsi=etorsi+etorsi
5814 etors=etors+etorsi-v1(1,3,3)
5815 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5816 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5819 v1ij=v1(j+1,itori,itori1)
5820 v2ij=v2(j+1,itori,itori1)
5823 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5824 if (energy_dec) etors_ii=etors_ii+
5825 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5826 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5830 v1ij=v1(j,itori,itori1)
5831 v2ij=v2(j,itori,itori1)
5834 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5835 if (energy_dec) etors_ii=etors_ii+
5836 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5837 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5840 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5843 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5844 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5845 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5846 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5847 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5849 ! 6/20/98 - dihedral angle constraints
5852 itori=idih_constr(i)
5855 if (difi.gt.drange(i)) then
5857 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5858 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5859 else if (difi.lt.-drange(i)) then
5861 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5862 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5864 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5865 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5867 ! write (iout,*) 'edihcnstr',edihcnstr
5870 c------------------------------------------------------------------------------
5871 c LICZENIE WIEZOW Z ROWNANIA ENERGII MODELLERA
5872 subroutine e_modeller(ehomology_constr)
5873 ehomology_constr=0.0d0
5874 write (iout,*) "!!!!!UWAGA, JESTEM W DZIWNEJ PETLI, TEST!!!!!"
5877 C !!!!!!!! NIE CZYTANE !!!!!!!!!!!
5879 c------------------------------------------------------------------------------
5880 subroutine etor_d(etors_d)
5884 c----------------------------------------------------------------------------
5886 subroutine etor(etors,edihcnstr)
5887 implicit real*8 (a-h,o-z)
5888 include 'DIMENSIONS'
5889 include 'COMMON.VAR'
5890 include 'COMMON.GEO'
5891 include 'COMMON.LOCAL'
5892 include 'COMMON.TORSION'
5893 include 'COMMON.INTERACT'
5894 include 'COMMON.DERIV'
5895 include 'COMMON.CHAIN'
5896 include 'COMMON.NAMES'
5897 include 'COMMON.IOUNITS'
5898 include 'COMMON.FFIELD'
5899 include 'COMMON.TORCNSTR'
5900 include 'COMMON.CONTROL'
5902 C Set lprn=.true. for debugging
5906 do i=iphi_start,iphi_end
5908 itori=itortyp(itype(i-2))
5909 itori1=itortyp(itype(i-1))
5912 C Regular cosine and sine terms
5913 do j=1,nterm(itori,itori1)
5914 v1ij=v1(j,itori,itori1)
5915 v2ij=v2(j,itori,itori1)
5918 etors=etors+v1ij*cosphi+v2ij*sinphi
5919 if (energy_dec) etors_ii=etors_ii+
5920 & v1ij*cosphi+v2ij*sinphi
5921 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5925 C E = SUM ----------------------------------- - v1
5926 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5928 cosphi=dcos(0.5d0*phii)
5929 sinphi=dsin(0.5d0*phii)
5930 do j=1,nlor(itori,itori1)
5931 vl1ij=vlor1(j,itori,itori1)
5932 vl2ij=vlor2(j,itori,itori1)
5933 vl3ij=vlor3(j,itori,itori1)
5934 pom=vl2ij*cosphi+vl3ij*sinphi
5935 pom1=1.0d0/(pom*pom+1.0d0)
5936 etors=etors+vl1ij*pom1
5937 if (energy_dec) etors_ii=etors_ii+
5940 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5942 C Subtract the constant term
5943 etors=etors-v0(itori,itori1)
5944 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5945 & 'etor',i,etors_ii-v0(itori,itori1)
5947 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5948 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5949 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5950 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5951 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5953 ! 6/20/98 - dihedral angle constraints
5955 c do i=1,ndih_constr
5956 do i=idihconstr_start,idihconstr_end
5957 itori=idih_constr(i)
5959 difi=pinorm(phii-phi0(i))
5960 if (difi.gt.drange(i)) then
5962 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5963 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5964 else if (difi.lt.-drange(i)) then
5966 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5967 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5971 c write (iout,*) "gloci", gloc(i-3,icg)
5972 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5973 cd & rad2deg*phi0(i), rad2deg*drange(i),
5974 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5976 cd write (iout,*) 'edihcnstr',edihcnstr
5979 c----------------------------------------------------------------------------
5980 c MODELLER restraint function
5981 subroutine e_modeller(ehomology_constr)
5982 implicit real*8 (a-h,o-z)
5983 include 'DIMENSIONS'
5985 integer nnn, i, j, k, ki, irec, l
5986 integer katy, odleglosci, test7
5987 real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
5989 real*8 distance(max_template),distancek(max_template),
5990 & min_odl,godl(max_template),dih_diff(max_template)
5993 c FP - 30/10/2014 Temporary specifications for homology restraints
5995 double precision utheta_i,gutheta_i,sum_gtheta,sum_sgtheta,
5997 double precision, dimension (maxres) :: guscdiff,usc_diff
5998 double precision, dimension (max_template) ::
5999 & gtheta,dscdiff,uscdiffk,guscdiff2,guscdiff3,
6003 include 'COMMON.SBRIDGE'
6004 include 'COMMON.CHAIN'
6005 include 'COMMON.GEO'
6006 include 'COMMON.DERIV'
6007 include 'COMMON.LOCAL'
6008 include 'COMMON.INTERACT'
6009 include 'COMMON.VAR'
6010 include 'COMMON.IOUNITS'
6012 include 'COMMON.CONTROL'
6014 c From subroutine Econstr_back
6016 include 'COMMON.NAMES'
6017 include 'COMMON.TIME1'
6022 distancek(i)=9999999.9
6028 c Pseudo-energy and gradient from homology restraints (MODELLER-like
6030 C AL 5/2/14 - Introduce list of restraints
6031 c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
6033 write(iout,*) "------- dist restrs start -------"
6035 do ii = link_start_homo,link_end_homo
6039 c write (iout,*) "dij(",i,j,") =",dij
6040 do k=1,constr_homology
6041 c write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
6042 if(.not.l_homo(k,ii)) cycle
6043 distance(k)=odl(k,ii)-dij
6044 c write (iout,*) "distance(",k,") =",distance(k)
6046 c For Gaussian-type Urestr
6048 distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument
6049 c write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii)
6050 c write (iout,*) "distancek(",k,") =",distancek(k)
6051 c distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
6053 c For Lorentzian-type Urestr
6055 if (waga_dist.lt.0.0d0) then
6056 sigma_odlir(k,ii)=dsqrt(1/sigma_odl(k,ii))
6057 distancek(k)=distance(k)**2/(sigma_odlir(k,ii)*
6058 & (distance(k)**2+sigma_odlir(k,ii)**2))
6062 min_odl=minval(distancek)
6063 c write (iout,* )"min_odl",min_odl
6065 write (iout,*) "ij dij",i,j,dij
6066 write (iout,*) "distance",(distance(k),k=1,constr_homology)
6067 write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
6068 write (iout,* )"min_odl",min_odl
6071 do k=1,constr_homology
6072 c Nie wiem po co to liczycie jeszcze raz!
6073 c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
6074 c & (2*(sigma_odl(i,j,k))**2))
6075 if(.not.l_homo(k,ii)) cycle
6076 if (waga_dist.ge.0.0d0) then
6078 c For Gaussian-type Urestr
6080 godl(k)=dexp(-distancek(k)+min_odl)
6081 odleg2=odleg2+godl(k)
6083 c For Lorentzian-type Urestr
6086 odleg2=odleg2+distancek(k)
6089 ccc write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3,
6090 ccc & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=",
6091 ccc & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1),
6092 ccc & "sigma_odl(i,j,k)=", sigma_odl(i,j,k)
6095 c write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6096 c write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6098 write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6099 write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6101 if (waga_dist.ge.0.0d0) then
6103 c For Gaussian-type Urestr
6105 odleg=odleg-dLOG(odleg2/constr_homology)+min_odl
6107 c For Lorentzian-type Urestr
6110 odleg=odleg+odleg2/constr_homology
6113 c write (iout,*) "odleg",odleg ! sum of -ln-s
6116 c For Gaussian-type Urestr
6118 if (waga_dist.ge.0.0d0) sum_godl=odleg2
6120 do k=1,constr_homology
6121 c godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6122 c & *waga_dist)+min_odl
6123 c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
6125 if(.not.l_homo(k,ii)) cycle
6126 if (waga_dist.ge.0.0d0) then
6127 c For Gaussian-type Urestr
6129 sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd
6131 c For Lorentzian-type Urestr
6134 sgodl=-2*sigma_odlir(k,ii)*(distance(k)/(distance(k)**2+
6135 & sigma_odlir(k,ii)**2)**2)
6137 sum_sgodl=sum_sgodl+sgodl
6139 c sgodl2=sgodl2+sgodl
6140 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1"
6141 c write(iout,*) "constr_homology=",constr_homology
6142 c write(iout,*) i, j, k, "TEST K"
6144 if (waga_dist.ge.0.0d0) then
6146 c For Gaussian-type Urestr
6148 grad_odl3=waga_homology(iset)*waga_dist
6149 & *sum_sgodl/(sum_godl*dij)
6151 c For Lorentzian-type Urestr
6154 c Original grad expr modified by analogy w Gaussian-type Urestr grad
6155 c grad_odl3=-waga_homology(iset)*waga_dist*sum_sgodl
6156 grad_odl3=-waga_homology(iset)*waga_dist*
6157 & sum_sgodl/(constr_homology*dij)
6160 c grad_odl3=sum_sgodl/(sum_godl*dij)
6163 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2"
6164 c write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2),
6165 c & (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6167 ccc write(iout,*) godl, sgodl, grad_odl3
6169 c grad_odl=grad_odl+grad_odl3
6172 ggodl=grad_odl3*(c(jik,i)-c(jik,j))
6173 ccc write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1))
6174 ccc write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl,
6175 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6176 ghpbc(jik,i)=ghpbc(jik,i)+ggodl
6177 ghpbc(jik,j)=ghpbc(jik,j)-ggodl
6178 ccc write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl,
6179 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6180 c if (i.eq.25.and.j.eq.27) then
6181 c write(iout,*) "jik",jik,"i",i,"j",j
6182 c write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl
6183 c write(iout,*) "grad_odl3",grad_odl3
6184 c write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j)
6185 c write(iout,*) "ggodl",ggodl
6186 c write(iout,*) "ghpbc(",jik,i,")",
6187 c & ghpbc(jik,i),"ghpbc(",jik,j,")",
6191 ccc write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=",
6192 ccc & dLOG(odleg2),"-odleg=", -odleg
6194 enddo ! ii-loop for dist
6196 write(iout,*) "------- dist restrs end -------"
6197 c if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or.
6198 c & waga_d.eq.1.0d0) call sum_gradient
6200 c Pseudo-energy and gradient from dihedral-angle restraints from
6201 c homology templates
6202 c write (iout,*) "End of distance loop"
6205 c write (iout,*) idihconstr_start_homo,idihconstr_end_homo
6207 write(iout,*) "------- dih restrs start -------"
6208 do i=idihconstr_start_homo,idihconstr_end_homo
6209 write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg)
6212 do i=idihconstr_start_homo,idihconstr_end_homo
6214 c betai=beta(i,i+1,i+2,i+3)
6216 c write (iout,*) "betai =",betai
6217 do k=1,constr_homology
6218 dih_diff(k)=pinorm(dih(k,i)-betai)
6219 c write (iout,*) "dih_diff(",k,") =",dih_diff(k)
6220 c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
6221 c & -(6.28318-dih_diff(i,k))
6222 c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
6223 c & 6.28318+dih_diff(i,k)
6225 kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
6226 c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
6229 c write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
6232 c write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
6233 c write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
6235 write (iout,*) "i",i," betai",betai," kat2",kat2
6236 write (iout,*) "gdih",(gdih(k),k=1,constr_homology)
6238 if (kat2.le.1.0d-14) cycle
6239 kat=kat-dLOG(kat2/constr_homology)
6240 c write (iout,*) "kat",kat ! sum of -ln-s
6242 ccc write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=",
6243 ccc & dLOG(kat2), "-kat=", -kat
6245 c ----------------------------------------------------------------------
6247 c ----------------------------------------------------------------------
6251 do k=1,constr_homology
6252 sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd
6253 c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
6254 sum_sgdih=sum_sgdih+sgdih
6256 c grad_dih3=sum_sgdih/sum_gdih
6257 grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
6259 c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
6260 ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
6261 ccc & gloc(nphi+i-3,icg)
6262 gloc(i,icg)=gloc(i,icg)+grad_dih3
6264 c write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
6266 ccc write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3,
6267 ccc & gloc(nphi+i-3,icg)
6269 enddo ! i-loop for dih
6271 write(iout,*) "------- dih restrs end -------"
6274 c Pseudo-energy and gradient for theta angle restraints from
6275 c homology templates
6276 c FP 01/15 - inserted from econstr_local_test.F, loop structure
6280 c For constr_homology reference structures (FP)
6282 c Uconst_back_tot=0.0d0
6285 c Econstr_back legacy
6287 c do i=ithet_start,ithet_end
6290 c do i=loc_start,loc_end
6293 duscdiffx(j,i)=0.0d0
6298 c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
6299 c write (iout,*) "waga_theta",waga_theta
6300 if (waga_theta.gt.0.0d0) then
6302 write (iout,*) "usampl",usampl
6303 write(iout,*) "------- theta restrs start -------"
6304 c do i=ithet_start,ithet_end
6305 c write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg)
6308 c write (iout,*) "maxres",maxres,"nres",nres
6310 do i=ithet_start,ithet_end
6313 c ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
6315 c Deviation of theta angles wrt constr_homology ref structures
6317 utheta_i=0.0d0 ! argument of Gaussian for single k
6318 gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6319 c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
6320 c over residues in a fragment
6321 c write (iout,*) "theta(",i,")=",theta(i)
6322 do k=1,constr_homology
6324 c dtheta_i=theta(j)-thetaref(j,iref)
6325 c dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
6326 theta_diff(k)=thetatpl(k,i)-theta(i)
6328 utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
6329 c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
6330 gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
6331 gutheta_i=gutheta_i+dexp(utheta_i) ! Sum of Gaussians (pk)
6332 c Gradient for single Gaussian restraint in subr Econstr_back
6333 c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
6336 c write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps
6337 c write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps
6340 c Gradient for multiple Gaussian restraint
6341 sum_gtheta=gutheta_i
6343 do k=1,constr_homology
6344 c New generalized expr for multiple Gaussian from Econstr_back
6345 sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd
6347 c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
6348 sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
6350 c Final value of gradient using same var as in Econstr_back
6351 gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
6352 & +sum_sgtheta/sum_gtheta*waga_theta
6353 & *waga_homology(iset)
6354 c dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
6355 c & *waga_homology(iset)
6356 c dutheta(i)=sum_sgtheta/sum_gtheta
6358 c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
6359 Eval=Eval-dLOG(gutheta_i/constr_homology)
6360 c write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps
6361 c write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s
6362 c Uconst_back=Uconst_back+utheta(i)
6363 enddo ! (i-loop for theta)
6365 write(iout,*) "------- theta restrs end -------"
6369 c Deviation of local SC geometry
6371 c Separation of two i-loops (instructed by AL - 11/3/2014)
6373 c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
6374 c write (iout,*) "waga_d",waga_d
6377 write(iout,*) "------- SC restrs start -------"
6378 write (iout,*) "Initial duscdiff,duscdiffx"
6379 do i=loc_start,loc_end
6380 write (iout,*) i,(duscdiff(jik,i),jik=1,3),
6381 & (duscdiffx(jik,i),jik=1,3)
6384 do i=loc_start,loc_end
6385 usc_diff_i=0.0d0 ! argument of Gaussian for single k
6386 guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6387 c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
6388 c write(iout,*) "xxtab, yytab, zztab"
6389 c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
6390 do k=1,constr_homology
6392 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6393 c Original sign inverted for calc of gradients (s. Econstr_back)
6394 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6395 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6396 c write(iout,*) "dxx, dyy, dzz"
6397 c write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6399 usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d rmvd from Gaussian argument
6400 c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
6401 c uscdiffk(k)=usc_diff(i)
6402 guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
6403 guscdiff(i)=guscdiff(i)+dexp(usc_diff_i) !Sum of Gaussians (pk)
6404 c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
6405 c & xxref(j),yyref(j),zzref(j)
6410 c Generalized expression for multiple Gaussian acc to that for a single
6411 c Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014)
6413 c Original implementation
6414 c sum_guscdiff=guscdiff(i)
6416 c sum_sguscdiff=0.0d0
6417 c do k=1,constr_homology
6418 c sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d?
6419 c sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff
6420 c sum_sguscdiff=sum_sguscdiff+sguscdiff
6423 c Implementation of new expressions for gradient (Jan. 2015)
6425 c grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !?
6426 do k=1,constr_homology
6428 c New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong
6429 c before. Now the drivatives should be correct
6431 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6432 c Original sign inverted for calc of gradients (s. Econstr_back)
6433 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6434 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6436 c New implementation
6438 sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong!
6439 & sigma_d(k,i) ! for the grad wrt r'
6440 c sum_sguscdiff=sum_sguscdiff+sum_guscdiff
6443 c New implementation
6444 sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
6446 duscdiff(jik,i-1)=duscdiff(jik,i-1)+
6447 & sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
6448 & dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i)
6449 duscdiff(jik,i)=duscdiff(jik,i)+
6450 & sum_guscdiff*(dXX_Ctab(jik,i)*dxx+
6451 & dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i)
6452 duscdiffx(jik,i)=duscdiffx(jik,i)+
6453 & sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+
6454 & dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i)
6457 write(iout,*) "jik",jik,"i",i
6458 write(iout,*) "dxx, dyy, dzz"
6459 write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6460 write(iout,*) "guscdiff2(",k,")",guscdiff2(k)
6461 c write(iout,*) "sum_sguscdiff",sum_sguscdiff
6462 cc write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i)
6463 c write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i)
6464 c write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i)
6465 c write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i)
6466 c write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i)
6467 c write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i)
6468 c write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i)
6469 c write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i)
6470 c write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i)
6471 c write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1)
6472 c write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i)
6473 c write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i)
6479 c uscdiff(i)=-dLOG(guscdiff(i)/(ii-1)) ! Weighting by (ii-1) required?
6480 c usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ?
6482 c write (iout,*) i," uscdiff",uscdiff(i)
6484 c Put together deviations from local geometry
6486 c Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
6487 c & wfrag_back(3,i,iset)*uscdiff(i)
6488 Erot=Erot-dLOG(guscdiff(i)/constr_homology)
6489 c write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps
6490 c write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s
6491 c Uconst_back=Uconst_back+usc_diff(i)
6493 c Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?)
6495 c New implment: multiplied by sum_sguscdiff
6498 enddo ! (i-loop for dscdiff)
6503 write(iout,*) "------- SC restrs end -------"
6504 write (iout,*) "------ After SC loop in e_modeller ------"
6505 do i=loc_start,loc_end
6506 write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
6507 write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
6509 if (waga_theta.eq.1.0d0) then
6510 write (iout,*) "in e_modeller after SC restr end: dutheta"
6511 do i=ithet_start,ithet_end
6512 write (iout,*) i,dutheta(i)
6515 if (waga_d.eq.1.0d0) then
6516 write (iout,*) "e_modeller after SC loop: duscdiff/x"
6518 write (iout,*) i,(duscdiff(j,i),j=1,3)
6519 write (iout,*) i,(duscdiffx(j,i),j=1,3)
6524 c Total energy from homology restraints
6526 write (iout,*) "odleg",odleg," kat",kat
6529 c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
6531 c ehomology_constr=odleg+kat
6533 c For Lorentzian-type Urestr
6536 if (waga_dist.ge.0.0d0) then
6538 c For Gaussian-type Urestr
6540 ehomology_constr=(waga_dist*odleg+waga_angle*kat+
6541 & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6542 c write (iout,*) "ehomology_constr=",ehomology_constr
6545 c For Lorentzian-type Urestr
6547 ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
6548 & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6549 c write (iout,*) "ehomology_constr=",ehomology_constr
6552 write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
6553 & "Eval",waga_theta,eval,
6554 & "Erot",waga_d,Erot
6555 write (iout,*) "ehomology_constr",ehomology_constr
6561 748 format(a8,f12.3,a6,f12.3,a7,f12.3)
6562 747 format(a12,i4,i4,i4,f8.3,f8.3)
6563 746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3)
6564 778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3)
6565 779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X,
6566 & f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3)
6569 c------------------------------------------------------------------------------
6570 subroutine etor_d(etors_d)
6571 C 6/23/01 Compute double torsional energy
6572 implicit real*8 (a-h,o-z)
6573 include 'DIMENSIONS'
6574 include 'COMMON.VAR'
6575 include 'COMMON.GEO'
6576 include 'COMMON.LOCAL'
6577 include 'COMMON.TORSION'
6578 include 'COMMON.INTERACT'
6579 include 'COMMON.DERIV'
6580 include 'COMMON.CHAIN'
6581 include 'COMMON.NAMES'
6582 include 'COMMON.IOUNITS'
6583 include 'COMMON.FFIELD'
6584 include 'COMMON.TORCNSTR'
6586 C Set lprn=.true. for debugging
6590 do i=iphid_start,iphid_end
6591 itori=itortyp(itype(i-2))
6592 itori1=itortyp(itype(i-1))
6593 itori2=itortyp(itype(i))
6598 do j=1,ntermd_1(itori,itori1,itori2)
6599 v1cij=v1c(1,j,itori,itori1,itori2)
6600 v1sij=v1s(1,j,itori,itori1,itori2)
6601 v2cij=v1c(2,j,itori,itori1,itori2)
6602 v2sij=v1s(2,j,itori,itori1,itori2)
6603 cosphi1=dcos(j*phii)
6604 sinphi1=dsin(j*phii)
6605 cosphi2=dcos(j*phii1)
6606 sinphi2=dsin(j*phii1)
6607 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
6608 & v2cij*cosphi2+v2sij*sinphi2
6609 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
6610 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
6612 do k=2,ntermd_2(itori,itori1,itori2)
6614 v1cdij = v2c(k,l,itori,itori1,itori2)
6615 v2cdij = v2c(l,k,itori,itori1,itori2)
6616 v1sdij = v2s(k,l,itori,itori1,itori2)
6617 v2sdij = v2s(l,k,itori,itori1,itori2)
6618 cosphi1p2=dcos(l*phii+(k-l)*phii1)
6619 cosphi1m2=dcos(l*phii-(k-l)*phii1)
6620 sinphi1p2=dsin(l*phii+(k-l)*phii1)
6621 sinphi1m2=dsin(l*phii-(k-l)*phii1)
6622 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6623 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
6624 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
6625 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
6626 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
6627 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
6630 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
6631 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
6632 c write (iout,*) "gloci", gloc(i-3,icg)
6637 c------------------------------------------------------------------------------
6638 subroutine eback_sc_corr(esccor)
6639 c 7/21/2007 Correlations between the backbone-local and side-chain-local
6640 c conformational states; temporarily implemented as differences
6641 c between UNRES torsional potentials (dependent on three types of
6642 c residues) and the torsional potentials dependent on all 20 types
6643 c of residues computed from AM1 energy surfaces of terminally-blocked
6644 c amino-acid residues.
6645 implicit real*8 (a-h,o-z)
6646 include 'DIMENSIONS'
6647 include 'COMMON.VAR'
6648 include 'COMMON.GEO'
6649 include 'COMMON.LOCAL'
6650 include 'COMMON.TORSION'
6651 include 'COMMON.SCCOR'
6652 include 'COMMON.INTERACT'
6653 include 'COMMON.DERIV'
6654 include 'COMMON.CHAIN'
6655 include 'COMMON.NAMES'
6656 include 'COMMON.IOUNITS'
6657 include 'COMMON.FFIELD'
6658 include 'COMMON.CONTROL'
6660 C Set lprn=.true. for debugging
6663 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
6665 do i=itau_start,itau_end
6667 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
6668 isccori=isccortyp(itype(i-2))
6669 isccori1=isccortyp(itype(i-1))
6671 cccc Added 9 May 2012
6672 cc Tauangle is torsional engle depending on the value of first digit
6673 c(see comment below)
6674 cc Omicron is flat angle depending on the value of first digit
6675 c(see comment below)
6678 do intertyp=1,3 !intertyp
6679 cc Added 09 May 2012 (Adasko)
6680 cc Intertyp means interaction type of backbone mainchain correlation:
6681 c 1 = SC...Ca...Ca...Ca
6682 c 2 = Ca...Ca...Ca...SC
6683 c 3 = SC...Ca...Ca...SCi
6685 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
6686 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
6687 & (itype(i-1).eq.21)))
6688 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
6689 & .or.(itype(i-2).eq.21)))
6690 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6691 & (itype(i-1).eq.21)))) cycle
6692 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
6693 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
6695 do j=1,nterm_sccor(isccori,isccori1)
6696 v1ij=v1sccor(j,intertyp,isccori,isccori1)
6697 v2ij=v2sccor(j,intertyp,isccori,isccori1)
6698 cosphi=dcos(j*tauangle(intertyp,i))
6699 sinphi=dsin(j*tauangle(intertyp,i))
6700 esccor=esccor+v1ij*cosphi+v2ij*sinphi
6701 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6703 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6704 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6705 c &gloc_sc(intertyp,i-3,icg)
6707 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6708 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6709 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
6710 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6711 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6715 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6719 c----------------------------------------------------------------------------
6720 subroutine multibody(ecorr)
6721 C This subroutine calculates multi-body contributions to energy following
6722 C the idea of Skolnick et al. If side chains I and J make a contact and
6723 C at the same time side chains I+1 and J+1 make a contact, an extra
6724 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6725 implicit real*8 (a-h,o-z)
6726 include 'DIMENSIONS'
6727 include 'COMMON.IOUNITS'
6728 include 'COMMON.DERIV'
6729 include 'COMMON.INTERACT'
6730 include 'COMMON.CONTACTS'
6731 double precision gx(3),gx1(3)
6734 C Set lprn=.true. for debugging
6738 write (iout,'(a)') 'Contact function values:'
6740 write (iout,'(i2,20(1x,i2,f10.5))')
6741 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6756 num_conti=num_cont(i)
6757 num_conti1=num_cont(i1)
6762 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6763 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6764 cd & ' ishift=',ishift
6765 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6766 C The system gains extra energy.
6767 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6768 endif ! j1==j+-ishift
6777 c------------------------------------------------------------------------------
6778 double precision function esccorr(i,j,k,l,jj,kk)
6779 implicit real*8 (a-h,o-z)
6780 include 'DIMENSIONS'
6781 include 'COMMON.IOUNITS'
6782 include 'COMMON.DERIV'
6783 include 'COMMON.INTERACT'
6784 include 'COMMON.CONTACTS'
6785 double precision gx(3),gx1(3)
6790 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6791 C Calculate the multi-body contribution to energy.
6792 C Calculate multi-body contributions to the gradient.
6793 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6794 cd & k,l,(gacont(m,kk,k),m=1,3)
6796 gx(m) =ekl*gacont(m,jj,i)
6797 gx1(m)=eij*gacont(m,kk,k)
6798 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6799 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6800 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6801 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6805 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6810 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6816 c------------------------------------------------------------------------------
6817 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6818 C This subroutine calculates multi-body contributions to hydrogen-bonding
6819 implicit real*8 (a-h,o-z)
6820 include 'DIMENSIONS'
6821 include 'COMMON.IOUNITS'
6824 parameter (max_cont=maxconts)
6825 parameter (max_dim=26)
6826 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6827 double precision zapas(max_dim,maxconts,max_fg_procs),
6828 & zapas_recv(max_dim,maxconts,max_fg_procs)
6829 common /przechowalnia/ zapas
6830 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6831 & status_array(MPI_STATUS_SIZE,maxconts*2)
6833 include 'COMMON.SETUP'
6834 include 'COMMON.FFIELD'
6835 include 'COMMON.DERIV'
6836 include 'COMMON.INTERACT'
6837 include 'COMMON.CONTACTS'
6838 include 'COMMON.CONTROL'
6839 include 'COMMON.LOCAL'
6840 double precision gx(3),gx1(3),time00
6843 C Set lprn=.true. for debugging
6848 if (nfgtasks.le.1) goto 30
6850 write (iout,'(a)') 'Contact function values before RECEIVE:'
6852 write (iout,'(2i3,50(1x,i2,f5.2))')
6853 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6854 & j=1,num_cont_hb(i))
6858 do i=1,ntask_cont_from
6861 do i=1,ntask_cont_to
6864 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6866 C Make the list of contacts to send to send to other procesors
6867 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6869 do i=iturn3_start,iturn3_end
6870 c write (iout,*) "make contact list turn3",i," num_cont",
6872 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6874 do i=iturn4_start,iturn4_end
6875 c write (iout,*) "make contact list turn4",i," num_cont",
6877 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6881 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6883 do j=1,num_cont_hb(i)
6886 iproc=iint_sent_local(k,jjc,ii)
6887 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6888 if (iproc.gt.0) then
6889 ncont_sent(iproc)=ncont_sent(iproc)+1
6890 nn=ncont_sent(iproc)
6892 zapas(2,nn,iproc)=jjc
6893 zapas(3,nn,iproc)=facont_hb(j,i)
6894 zapas(4,nn,iproc)=ees0p(j,i)
6895 zapas(5,nn,iproc)=ees0m(j,i)
6896 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6897 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6898 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6899 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6900 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6901 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6902 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6903 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6904 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6905 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6906 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6907 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6908 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6909 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6910 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6911 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6912 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6913 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6914 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6915 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6916 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6923 & "Numbers of contacts to be sent to other processors",
6924 & (ncont_sent(i),i=1,ntask_cont_to)
6925 write (iout,*) "Contacts sent"
6926 do ii=1,ntask_cont_to
6928 iproc=itask_cont_to(ii)
6929 write (iout,*) nn," contacts to processor",iproc,
6930 & " of CONT_TO_COMM group"
6932 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6940 CorrelID1=nfgtasks+fg_rank+1
6942 C Receive the numbers of needed contacts from other processors
6943 do ii=1,ntask_cont_from
6944 iproc=itask_cont_from(ii)
6946 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6947 & FG_COMM,req(ireq),IERR)
6949 c write (iout,*) "IRECV ended"
6951 C Send the number of contacts needed by other processors
6952 do ii=1,ntask_cont_to
6953 iproc=itask_cont_to(ii)
6955 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6956 & FG_COMM,req(ireq),IERR)
6958 c write (iout,*) "ISEND ended"
6959 c write (iout,*) "number of requests (nn)",ireq
6962 & call MPI_Waitall(ireq,req,status_array,ierr)
6964 c & "Numbers of contacts to be received from other processors",
6965 c & (ncont_recv(i),i=1,ntask_cont_from)
6969 do ii=1,ntask_cont_from
6970 iproc=itask_cont_from(ii)
6972 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6973 c & " of CONT_TO_COMM group"
6977 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6978 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6979 c write (iout,*) "ireq,req",ireq,req(ireq)
6982 C Send the contacts to processors that need them
6983 do ii=1,ntask_cont_to
6984 iproc=itask_cont_to(ii)
6986 c write (iout,*) nn," contacts to processor",iproc,
6987 c & " of CONT_TO_COMM group"
6990 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6991 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6992 c write (iout,*) "ireq,req",ireq,req(ireq)
6994 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6998 c write (iout,*) "number of requests (contacts)",ireq
6999 c write (iout,*) "req",(req(i),i=1,4)
7002 & call MPI_Waitall(ireq,req,status_array,ierr)
7003 do iii=1,ntask_cont_from
7004 iproc=itask_cont_from(iii)
7007 write (iout,*) "Received",nn," contacts from processor",iproc,
7008 & " of CONT_FROM_COMM group"
7011 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
7016 ii=zapas_recv(1,i,iii)
7017 c Flag the received contacts to prevent double-counting
7018 jj=-zapas_recv(2,i,iii)
7019 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7021 nnn=num_cont_hb(ii)+1
7024 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
7025 ees0p(nnn,ii)=zapas_recv(4,i,iii)
7026 ees0m(nnn,ii)=zapas_recv(5,i,iii)
7027 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
7028 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
7029 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
7030 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
7031 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
7032 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
7033 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
7034 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
7035 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
7036 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
7037 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
7038 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
7039 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
7040 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
7041 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
7042 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
7043 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
7044 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
7045 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
7046 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
7047 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
7052 write (iout,'(a)') 'Contact function values after receive:'
7054 write (iout,'(2i3,50(1x,i3,f5.2))')
7055 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7056 & j=1,num_cont_hb(i))
7063 write (iout,'(a)') 'Contact function values:'
7065 write (iout,'(2i3,50(1x,i3,f5.2))')
7066 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7067 & j=1,num_cont_hb(i))
7071 C Remove the loop below after debugging !!!
7078 C Calculate the local-electrostatic correlation terms
7079 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
7081 num_conti=num_cont_hb(i)
7082 num_conti1=num_cont_hb(i+1)
7089 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7090 c & ' jj=',jj,' kk=',kk
7091 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7092 & .or. j.lt.0 .and. j1.gt.0) .and.
7093 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7094 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7095 C The system gains extra energy.
7096 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
7097 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
7098 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
7100 else if (j1.eq.j) then
7101 C Contacts I-J and I-(J+1) occur simultaneously.
7102 C The system loses extra energy.
7103 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
7108 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7109 c & ' jj=',jj,' kk=',kk
7111 C Contacts I-J and (I+1)-J occur simultaneously.
7112 C The system loses extra energy.
7113 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
7120 c------------------------------------------------------------------------------
7121 subroutine add_hb_contact(ii,jj,itask)
7122 implicit real*8 (a-h,o-z)
7123 include "DIMENSIONS"
7124 include "COMMON.IOUNITS"
7127 parameter (max_cont=maxconts)
7128 parameter (max_dim=26)
7129 include "COMMON.CONTACTS"
7130 double precision zapas(max_dim,maxconts,max_fg_procs),
7131 & zapas_recv(max_dim,maxconts,max_fg_procs)
7132 common /przechowalnia/ zapas
7133 integer i,j,ii,jj,iproc,itask(4),nn
7134 c write (iout,*) "itask",itask
7137 if (iproc.gt.0) then
7138 do j=1,num_cont_hb(ii)
7140 c write (iout,*) "i",ii," j",jj," jjc",jjc
7142 ncont_sent(iproc)=ncont_sent(iproc)+1
7143 nn=ncont_sent(iproc)
7144 zapas(1,nn,iproc)=ii
7145 zapas(2,nn,iproc)=jjc
7146 zapas(3,nn,iproc)=facont_hb(j,ii)
7147 zapas(4,nn,iproc)=ees0p(j,ii)
7148 zapas(5,nn,iproc)=ees0m(j,ii)
7149 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
7150 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
7151 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
7152 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
7153 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
7154 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
7155 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
7156 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
7157 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
7158 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
7159 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
7160 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
7161 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
7162 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
7163 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
7164 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
7165 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
7166 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
7167 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
7168 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
7169 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
7177 c------------------------------------------------------------------------------
7178 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
7180 C This subroutine calculates multi-body contributions to hydrogen-bonding
7181 implicit real*8 (a-h,o-z)
7182 include 'DIMENSIONS'
7183 include 'COMMON.IOUNITS'
7186 parameter (max_cont=maxconts)
7187 parameter (max_dim=70)
7188 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
7189 double precision zapas(max_dim,maxconts,max_fg_procs),
7190 & zapas_recv(max_dim,maxconts,max_fg_procs)
7191 common /przechowalnia/ zapas
7192 integer status(MPI_STATUS_SIZE),req(maxconts*2),
7193 & status_array(MPI_STATUS_SIZE,maxconts*2)
7195 include 'COMMON.SETUP'
7196 include 'COMMON.FFIELD'
7197 include 'COMMON.DERIV'
7198 include 'COMMON.LOCAL'
7199 include 'COMMON.INTERACT'
7200 include 'COMMON.CONTACTS'
7201 include 'COMMON.CHAIN'
7202 include 'COMMON.CONTROL'
7203 double precision gx(3),gx1(3)
7204 integer num_cont_hb_old(maxres)
7206 double precision eello4,eello5,eelo6,eello_turn6
7207 external eello4,eello5,eello6,eello_turn6
7208 C Set lprn=.true. for debugging
7213 num_cont_hb_old(i)=num_cont_hb(i)
7217 if (nfgtasks.le.1) goto 30
7219 write (iout,'(a)') 'Contact function values before RECEIVE:'
7221 write (iout,'(2i3,50(1x,i2,f5.2))')
7222 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7223 & j=1,num_cont_hb(i))
7227 do i=1,ntask_cont_from
7230 do i=1,ntask_cont_to
7233 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
7235 C Make the list of contacts to send to send to other procesors
7236 do i=iturn3_start,iturn3_end
7237 c write (iout,*) "make contact list turn3",i," num_cont",
7239 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
7241 do i=iturn4_start,iturn4_end
7242 c write (iout,*) "make contact list turn4",i," num_cont",
7244 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
7248 c write (iout,*) "make contact list longrange",i,ii," num_cont",
7250 do j=1,num_cont_hb(i)
7253 iproc=iint_sent_local(k,jjc,ii)
7254 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
7255 if (iproc.ne.0) then
7256 ncont_sent(iproc)=ncont_sent(iproc)+1
7257 nn=ncont_sent(iproc)
7259 zapas(2,nn,iproc)=jjc
7260 zapas(3,nn,iproc)=d_cont(j,i)
7264 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
7269 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
7277 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
7288 & "Numbers of contacts to be sent to other processors",
7289 & (ncont_sent(i),i=1,ntask_cont_to)
7290 write (iout,*) "Contacts sent"
7291 do ii=1,ntask_cont_to
7293 iproc=itask_cont_to(ii)
7294 write (iout,*) nn," contacts to processor",iproc,
7295 & " of CONT_TO_COMM group"
7297 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
7305 CorrelID1=nfgtasks+fg_rank+1
7307 C Receive the numbers of needed contacts from other processors
7308 do ii=1,ntask_cont_from
7309 iproc=itask_cont_from(ii)
7311 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
7312 & FG_COMM,req(ireq),IERR)
7314 c write (iout,*) "IRECV ended"
7316 C Send the number of contacts needed by other processors
7317 do ii=1,ntask_cont_to
7318 iproc=itask_cont_to(ii)
7320 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
7321 & FG_COMM,req(ireq),IERR)
7323 c write (iout,*) "ISEND ended"
7324 c write (iout,*) "number of requests (nn)",ireq
7327 & call MPI_Waitall(ireq,req,status_array,ierr)
7329 c & "Numbers of contacts to be received from other processors",
7330 c & (ncont_recv(i),i=1,ntask_cont_from)
7334 do ii=1,ntask_cont_from
7335 iproc=itask_cont_from(ii)
7337 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
7338 c & " of CONT_TO_COMM group"
7342 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
7343 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7344 c write (iout,*) "ireq,req",ireq,req(ireq)
7347 C Send the contacts to processors that need them
7348 do ii=1,ntask_cont_to
7349 iproc=itask_cont_to(ii)
7351 c write (iout,*) nn," contacts to processor",iproc,
7352 c & " of CONT_TO_COMM group"
7355 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7356 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7357 c write (iout,*) "ireq,req",ireq,req(ireq)
7359 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7363 c write (iout,*) "number of requests (contacts)",ireq
7364 c write (iout,*) "req",(req(i),i=1,4)
7367 & call MPI_Waitall(ireq,req,status_array,ierr)
7368 do iii=1,ntask_cont_from
7369 iproc=itask_cont_from(iii)
7372 write (iout,*) "Received",nn," contacts from processor",iproc,
7373 & " of CONT_FROM_COMM group"
7376 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
7381 ii=zapas_recv(1,i,iii)
7382 c Flag the received contacts to prevent double-counting
7383 jj=-zapas_recv(2,i,iii)
7384 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7386 nnn=num_cont_hb(ii)+1
7389 d_cont(nnn,ii)=zapas_recv(3,i,iii)
7393 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
7398 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
7406 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
7415 write (iout,'(a)') 'Contact function values after receive:'
7417 write (iout,'(2i3,50(1x,i3,5f6.3))')
7418 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7419 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7426 write (iout,'(a)') 'Contact function values:'
7428 write (iout,'(2i3,50(1x,i2,5f6.3))')
7429 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7430 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7436 C Remove the loop below after debugging !!!
7443 C Calculate the dipole-dipole interaction energies
7444 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
7445 do i=iatel_s,iatel_e+1
7446 num_conti=num_cont_hb(i)
7455 C Calculate the local-electrostatic correlation terms
7456 c write (iout,*) "gradcorr5 in eello5 before loop"
7458 c write (iout,'(i5,3f10.5)')
7459 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7461 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
7462 c write (iout,*) "corr loop i",i
7464 num_conti=num_cont_hb(i)
7465 num_conti1=num_cont_hb(i+1)
7472 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7473 c & ' jj=',jj,' kk=',kk
7474 c if (j1.eq.j+1 .or. j1.eq.j-1) then
7475 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7476 & .or. j.lt.0 .and. j1.gt.0) .and.
7477 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7478 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7479 C The system gains extra energy.
7481 sqd1=dsqrt(d_cont(jj,i))
7482 sqd2=dsqrt(d_cont(kk,i1))
7483 sred_geom = sqd1*sqd2
7484 IF (sred_geom.lt.cutoff_corr) THEN
7485 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
7487 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
7488 cd & ' jj=',jj,' kk=',kk
7489 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
7490 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
7492 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
7493 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
7496 cd write (iout,*) 'sred_geom=',sred_geom,
7497 cd & ' ekont=',ekont,' fprim=',fprimcont,
7498 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
7499 cd write (iout,*) "g_contij",g_contij
7500 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
7501 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
7502 call calc_eello(i,jp,i+1,jp1,jj,kk)
7503 if (wcorr4.gt.0.0d0)
7504 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
7505 if (energy_dec.and.wcorr4.gt.0.0d0)
7506 1 write (iout,'(a6,4i5,0pf7.3)')
7507 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
7508 c write (iout,*) "gradcorr5 before eello5"
7510 c write (iout,'(i5,3f10.5)')
7511 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7513 if (wcorr5.gt.0.0d0)
7514 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
7515 c write (iout,*) "gradcorr5 after eello5"
7517 c write (iout,'(i5,3f10.5)')
7518 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7520 if (energy_dec.and.wcorr5.gt.0.0d0)
7521 1 write (iout,'(a6,4i5,0pf7.3)')
7522 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
7523 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
7524 cd write(2,*)'ijkl',i,jp,i+1,jp1
7525 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
7526 & .or. wturn6.eq.0.0d0))then
7527 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
7528 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
7529 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7530 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
7531 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
7532 cd & 'ecorr6=',ecorr6
7533 cd write (iout,'(4e15.5)') sred_geom,
7534 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
7535 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
7536 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
7537 else if (wturn6.gt.0.0d0
7538 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
7539 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
7540 eturn6=eturn6+eello_turn6(i,jj,kk)
7541 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7542 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
7543 cd write (2,*) 'multibody_eello:eturn6',eturn6
7552 num_cont_hb(i)=num_cont_hb_old(i)
7554 c write (iout,*) "gradcorr5 in eello5"
7556 c write (iout,'(i5,3f10.5)')
7557 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7561 c------------------------------------------------------------------------------
7562 subroutine add_hb_contact_eello(ii,jj,itask)
7563 implicit real*8 (a-h,o-z)
7564 include "DIMENSIONS"
7565 include "COMMON.IOUNITS"
7568 parameter (max_cont=maxconts)
7569 parameter (max_dim=70)
7570 include "COMMON.CONTACTS"
7571 double precision zapas(max_dim,maxconts,max_fg_procs),
7572 & zapas_recv(max_dim,maxconts,max_fg_procs)
7573 common /przechowalnia/ zapas
7574 integer i,j,ii,jj,iproc,itask(4),nn
7575 c write (iout,*) "itask",itask
7578 if (iproc.gt.0) then
7579 do j=1,num_cont_hb(ii)
7581 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
7583 ncont_sent(iproc)=ncont_sent(iproc)+1
7584 nn=ncont_sent(iproc)
7585 zapas(1,nn,iproc)=ii
7586 zapas(2,nn,iproc)=jjc
7587 zapas(3,nn,iproc)=d_cont(j,ii)
7591 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
7596 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
7604 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
7616 c------------------------------------------------------------------------------
7617 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
7618 implicit real*8 (a-h,o-z)
7619 include 'DIMENSIONS'
7620 include 'COMMON.IOUNITS'
7621 include 'COMMON.DERIV'
7622 include 'COMMON.INTERACT'
7623 include 'COMMON.CONTACTS'
7624 double precision gx(3),gx1(3)
7634 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
7635 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
7636 C Following 4 lines for diagnostics.
7641 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
7642 c & 'Contacts ',i,j,
7643 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
7644 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
7646 C Calculate the multi-body contribution to energy.
7647 c ecorr=ecorr+ekont*ees
7648 C Calculate multi-body contributions to the gradient.
7649 coeffpees0pij=coeffp*ees0pij
7650 coeffmees0mij=coeffm*ees0mij
7651 coeffpees0pkl=coeffp*ees0pkl
7652 coeffmees0mkl=coeffm*ees0mkl
7654 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
7655 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
7656 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
7657 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
7658 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
7659 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
7660 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
7661 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
7662 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
7663 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
7664 & coeffmees0mij*gacontm_hb1(ll,kk,k))
7665 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
7666 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
7667 & coeffmees0mij*gacontm_hb2(ll,kk,k))
7668 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
7669 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
7670 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
7671 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
7672 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
7673 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
7674 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
7675 & coeffmees0mij*gacontm_hb3(ll,kk,k))
7676 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
7677 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
7678 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
7683 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7684 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
7685 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
7686 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7691 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7692 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
7693 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7694 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7697 c write (iout,*) "ehbcorr",ekont*ees
7702 C---------------------------------------------------------------------------
7703 subroutine dipole(i,j,jj)
7704 implicit real*8 (a-h,o-z)
7705 include 'DIMENSIONS'
7706 include 'COMMON.IOUNITS'
7707 include 'COMMON.CHAIN'
7708 include 'COMMON.FFIELD'
7709 include 'COMMON.DERIV'
7710 include 'COMMON.INTERACT'
7711 include 'COMMON.CONTACTS'
7712 include 'COMMON.TORSION'
7713 include 'COMMON.VAR'
7714 include 'COMMON.GEO'
7715 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7717 iti1 = itortyp(itype(i+1))
7718 if (j.lt.nres-1) then
7719 itj1 = itortyp(itype(j+1))
7724 dipi(iii,1)=Ub2(iii,i)
7725 dipderi(iii)=Ub2der(iii,i)
7726 dipi(iii,2)=b1(iii,iti1)
7727 dipj(iii,1)=Ub2(iii,j)
7728 dipderj(iii)=Ub2der(iii,j)
7729 dipj(iii,2)=b1(iii,itj1)
7733 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7736 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7743 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7747 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7752 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7753 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7755 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7757 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7759 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7764 C---------------------------------------------------------------------------
7765 subroutine calc_eello(i,j,k,l,jj,kk)
7767 C This subroutine computes matrices and vectors needed to calculate
7768 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7770 implicit real*8 (a-h,o-z)
7771 include 'DIMENSIONS'
7772 include 'COMMON.IOUNITS'
7773 include 'COMMON.CHAIN'
7774 include 'COMMON.DERIV'
7775 include 'COMMON.INTERACT'
7776 include 'COMMON.CONTACTS'
7777 include 'COMMON.TORSION'
7778 include 'COMMON.VAR'
7779 include 'COMMON.GEO'
7780 include 'COMMON.FFIELD'
7781 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7782 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7785 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7786 cd & ' jj=',jj,' kk=',kk
7787 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7788 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7789 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7792 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7793 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7796 call transpose2(aa1(1,1),aa1t(1,1))
7797 call transpose2(aa2(1,1),aa2t(1,1))
7800 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7801 & aa1tder(1,1,lll,kkk))
7802 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7803 & aa2tder(1,1,lll,kkk))
7807 C parallel orientation of the two CA-CA-CA frames.
7809 iti=itortyp(itype(i))
7813 itk1=itortyp(itype(k+1))
7814 itj=itortyp(itype(j))
7815 if (l.lt.nres-1) then
7816 itl1=itortyp(itype(l+1))
7820 C A1 kernel(j+1) A2T
7822 cd write (iout,'(3f10.5,5x,3f10.5)')
7823 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7825 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7826 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7827 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7828 C Following matrices are needed only for 6-th order cumulants
7829 IF (wcorr6.gt.0.0d0) THEN
7830 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7831 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7832 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7833 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7834 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7835 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7836 & ADtEAderx(1,1,1,1,1,1))
7838 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7839 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7840 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7841 & ADtEA1derx(1,1,1,1,1,1))
7843 C End 6-th order cumulants
7846 cd write (2,*) 'In calc_eello6'
7848 cd write (2,*) 'iii=',iii
7850 cd write (2,*) 'kkk=',kkk
7852 cd write (2,'(3(2f10.5),5x)')
7853 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7858 call transpose2(EUgder(1,1,k),auxmat(1,1))
7859 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7860 call transpose2(EUg(1,1,k),auxmat(1,1))
7861 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7862 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7866 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7867 & EAEAderx(1,1,lll,kkk,iii,1))
7871 C A1T kernel(i+1) A2
7872 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7873 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7874 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7875 C Following matrices are needed only for 6-th order cumulants
7876 IF (wcorr6.gt.0.0d0) THEN
7877 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7878 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7879 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7880 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7881 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7882 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7883 & ADtEAderx(1,1,1,1,1,2))
7884 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7885 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7886 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7887 & ADtEA1derx(1,1,1,1,1,2))
7889 C End 6-th order cumulants
7890 call transpose2(EUgder(1,1,l),auxmat(1,1))
7891 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7892 call transpose2(EUg(1,1,l),auxmat(1,1))
7893 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7894 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7898 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7899 & EAEAderx(1,1,lll,kkk,iii,2))
7904 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7905 C They are needed only when the fifth- or the sixth-order cumulants are
7907 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7908 call transpose2(AEA(1,1,1),auxmat(1,1))
7909 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7910 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7911 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7912 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7913 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7914 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7915 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7916 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7917 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7918 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7919 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7920 call transpose2(AEA(1,1,2),auxmat(1,1))
7921 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7922 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7923 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7924 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7925 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7926 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7927 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7928 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7929 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7930 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7931 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7932 C Calculate the Cartesian derivatives of the vectors.
7936 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7937 call matvec2(auxmat(1,1),b1(1,iti),
7938 & AEAb1derx(1,lll,kkk,iii,1,1))
7939 call matvec2(auxmat(1,1),Ub2(1,i),
7940 & AEAb2derx(1,lll,kkk,iii,1,1))
7941 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7942 & AEAb1derx(1,lll,kkk,iii,2,1))
7943 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7944 & AEAb2derx(1,lll,kkk,iii,2,1))
7945 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7946 call matvec2(auxmat(1,1),b1(1,itj),
7947 & AEAb1derx(1,lll,kkk,iii,1,2))
7948 call matvec2(auxmat(1,1),Ub2(1,j),
7949 & AEAb2derx(1,lll,kkk,iii,1,2))
7950 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7951 & AEAb1derx(1,lll,kkk,iii,2,2))
7952 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7953 & AEAb2derx(1,lll,kkk,iii,2,2))
7960 C Antiparallel orientation of the two CA-CA-CA frames.
7962 iti=itortyp(itype(i))
7966 itk1=itortyp(itype(k+1))
7967 itl=itortyp(itype(l))
7968 itj=itortyp(itype(j))
7969 if (j.lt.nres-1) then
7970 itj1=itortyp(itype(j+1))
7974 C A2 kernel(j-1)T A1T
7975 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7976 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7977 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7978 C Following matrices are needed only for 6-th order cumulants
7979 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7980 & j.eq.i+4 .and. l.eq.i+3)) THEN
7981 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7982 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7983 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7984 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7985 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7986 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7987 & ADtEAderx(1,1,1,1,1,1))
7988 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7989 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7990 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7991 & ADtEA1derx(1,1,1,1,1,1))
7993 C End 6-th order cumulants
7994 call transpose2(EUgder(1,1,k),auxmat(1,1))
7995 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7996 call transpose2(EUg(1,1,k),auxmat(1,1))
7997 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7998 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
8002 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8003 & EAEAderx(1,1,lll,kkk,iii,1))
8007 C A2T kernel(i+1)T A1
8008 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8009 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
8010 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
8011 C Following matrices are needed only for 6-th order cumulants
8012 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8013 & j.eq.i+4 .and. l.eq.i+3)) THEN
8014 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8015 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
8016 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
8017 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8018 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
8019 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
8020 & ADtEAderx(1,1,1,1,1,2))
8021 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8022 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
8023 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
8024 & ADtEA1derx(1,1,1,1,1,2))
8026 C End 6-th order cumulants
8027 call transpose2(EUgder(1,1,j),auxmat(1,1))
8028 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
8029 call transpose2(EUg(1,1,j),auxmat(1,1))
8030 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
8031 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
8035 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8036 & EAEAderx(1,1,lll,kkk,iii,2))
8041 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
8042 C They are needed only when the fifth- or the sixth-order cumulants are
8044 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
8045 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
8046 call transpose2(AEA(1,1,1),auxmat(1,1))
8047 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
8048 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
8049 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
8050 call transpose2(AEAderg(1,1,1),auxmat(1,1))
8051 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
8052 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
8053 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
8054 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
8055 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
8056 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
8057 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
8058 call transpose2(AEA(1,1,2),auxmat(1,1))
8059 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
8060 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
8061 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
8062 call transpose2(AEAderg(1,1,2),auxmat(1,1))
8063 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
8064 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
8065 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
8066 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
8067 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
8068 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
8069 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
8070 C Calculate the Cartesian derivatives of the vectors.
8074 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
8075 call matvec2(auxmat(1,1),b1(1,iti),
8076 & AEAb1derx(1,lll,kkk,iii,1,1))
8077 call matvec2(auxmat(1,1),Ub2(1,i),
8078 & AEAb2derx(1,lll,kkk,iii,1,1))
8079 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8080 & AEAb1derx(1,lll,kkk,iii,2,1))
8081 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
8082 & AEAb2derx(1,lll,kkk,iii,2,1))
8083 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
8084 call matvec2(auxmat(1,1),b1(1,itl),
8085 & AEAb1derx(1,lll,kkk,iii,1,2))
8086 call matvec2(auxmat(1,1),Ub2(1,l),
8087 & AEAb2derx(1,lll,kkk,iii,1,2))
8088 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
8089 & AEAb1derx(1,lll,kkk,iii,2,2))
8090 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
8091 & AEAb2derx(1,lll,kkk,iii,2,2))
8100 C---------------------------------------------------------------------------
8101 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
8102 & KK,KKderg,AKA,AKAderg,AKAderx)
8106 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
8107 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
8108 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
8113 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
8115 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
8118 cd if (lprn) write (2,*) 'In kernel'
8120 cd if (lprn) write (2,*) 'kkk=',kkk
8122 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
8123 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
8125 cd write (2,*) 'lll=',lll
8126 cd write (2,*) 'iii=1'
8128 cd write (2,'(3(2f10.5),5x)')
8129 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
8132 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
8133 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
8135 cd write (2,*) 'lll=',lll
8136 cd write (2,*) 'iii=2'
8138 cd write (2,'(3(2f10.5),5x)')
8139 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
8146 C---------------------------------------------------------------------------
8147 double precision function eello4(i,j,k,l,jj,kk)
8148 implicit real*8 (a-h,o-z)
8149 include 'DIMENSIONS'
8150 include 'COMMON.IOUNITS'
8151 include 'COMMON.CHAIN'
8152 include 'COMMON.DERIV'
8153 include 'COMMON.INTERACT'
8154 include 'COMMON.CONTACTS'
8155 include 'COMMON.TORSION'
8156 include 'COMMON.VAR'
8157 include 'COMMON.GEO'
8158 double precision pizda(2,2),ggg1(3),ggg2(3)
8159 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
8163 cd print *,'eello4:',i,j,k,l,jj,kk
8164 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
8165 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
8166 cold eij=facont_hb(jj,i)
8167 cold ekl=facont_hb(kk,k)
8169 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
8170 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
8171 gcorr_loc(k-1)=gcorr_loc(k-1)
8172 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
8174 gcorr_loc(l-1)=gcorr_loc(l-1)
8175 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8177 gcorr_loc(j-1)=gcorr_loc(j-1)
8178 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8183 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
8184 & -EAEAderx(2,2,lll,kkk,iii,1)
8185 cd derx(lll,kkk,iii)=0.0d0
8189 cd gcorr_loc(l-1)=0.0d0
8190 cd gcorr_loc(j-1)=0.0d0
8191 cd gcorr_loc(k-1)=0.0d0
8193 cd write (iout,*)'Contacts have occurred for peptide groups',
8194 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
8195 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
8196 if (j.lt.nres-1) then
8203 if (l.lt.nres-1) then
8211 cgrad ggg1(ll)=eel4*g_contij(ll,1)
8212 cgrad ggg2(ll)=eel4*g_contij(ll,2)
8213 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
8214 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
8215 cgrad ghalf=0.5d0*ggg1(ll)
8216 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
8217 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
8218 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
8219 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
8220 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
8221 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
8222 cgrad ghalf=0.5d0*ggg2(ll)
8223 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
8224 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
8225 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
8226 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
8227 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
8228 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
8232 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
8237 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
8242 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
8247 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
8251 cd write (2,*) iii,gcorr_loc(iii)
8254 cd write (2,*) 'ekont',ekont
8255 cd write (iout,*) 'eello4',ekont*eel4
8258 C---------------------------------------------------------------------------
8259 double precision function eello5(i,j,k,l,jj,kk)
8260 implicit real*8 (a-h,o-z)
8261 include 'DIMENSIONS'
8262 include 'COMMON.IOUNITS'
8263 include 'COMMON.CHAIN'
8264 include 'COMMON.DERIV'
8265 include 'COMMON.INTERACT'
8266 include 'COMMON.CONTACTS'
8267 include 'COMMON.TORSION'
8268 include 'COMMON.VAR'
8269 include 'COMMON.GEO'
8270 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
8271 double precision ggg1(3),ggg2(3)
8272 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8277 C /l\ / \ \ / \ / \ / C
8278 C / \ / \ \ / \ / \ / C
8279 C j| o |l1 | o | o| o | | o |o C
8280 C \ |/k\| |/ \| / |/ \| |/ \| C
8281 C \i/ \ / \ / / \ / \ C
8283 C (I) (II) (III) (IV) C
8285 C eello5_1 eello5_2 eello5_3 eello5_4 C
8287 C Antiparallel chains C
8290 C /j\ / \ \ / \ / \ / C
8291 C / \ / \ \ / \ / \ / C
8292 C j1| o |l | o | o| o | | o |o C
8293 C \ |/k\| |/ \| / |/ \| |/ \| C
8294 C \i/ \ / \ / / \ / \ C
8296 C (I) (II) (III) (IV) C
8298 C eello5_1 eello5_2 eello5_3 eello5_4 C
8300 C o denotes a local interaction, vertical lines an electrostatic interaction. C
8302 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8303 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
8308 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
8310 itk=itortyp(itype(k))
8311 itl=itortyp(itype(l))
8312 itj=itortyp(itype(j))
8317 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
8318 cd & eel5_3_num,eel5_4_num)
8322 derx(lll,kkk,iii)=0.0d0
8326 cd eij=facont_hb(jj,i)
8327 cd ekl=facont_hb(kk,k)
8329 cd write (iout,*)'Contacts have occurred for peptide groups',
8330 cd & i,j,' fcont:',eij,' eij',' and ',k,l
8332 C Contribution from the graph I.
8333 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
8334 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
8335 call transpose2(EUg(1,1,k),auxmat(1,1))
8336 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
8337 vv(1)=pizda(1,1)-pizda(2,2)
8338 vv(2)=pizda(1,2)+pizda(2,1)
8339 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
8340 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8341 C Explicit gradient in virtual-dihedral angles.
8342 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
8343 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
8344 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
8345 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8346 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
8347 vv(1)=pizda(1,1)-pizda(2,2)
8348 vv(2)=pizda(1,2)+pizda(2,1)
8349 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8350 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
8351 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8352 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
8353 vv(1)=pizda(1,1)-pizda(2,2)
8354 vv(2)=pizda(1,2)+pizda(2,1)
8356 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
8357 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8358 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8360 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
8361 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8362 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8364 C Cartesian gradient
8368 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
8370 vv(1)=pizda(1,1)-pizda(2,2)
8371 vv(2)=pizda(1,2)+pizda(2,1)
8372 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8373 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
8374 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8380 C Contribution from graph II
8381 call transpose2(EE(1,1,itk),auxmat(1,1))
8382 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
8383 vv(1)=pizda(1,1)+pizda(2,2)
8384 vv(2)=pizda(2,1)-pizda(1,2)
8385 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
8386 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8387 C Explicit gradient in virtual-dihedral angles.
8388 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8389 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
8390 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
8391 vv(1)=pizda(1,1)+pizda(2,2)
8392 vv(2)=pizda(2,1)-pizda(1,2)
8394 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8395 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8396 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8398 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8399 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8400 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8402 C Cartesian gradient
8406 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8408 vv(1)=pizda(1,1)+pizda(2,2)
8409 vv(2)=pizda(2,1)-pizda(1,2)
8410 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8411 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
8412 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8420 C Parallel orientation
8421 C Contribution from graph III
8422 call transpose2(EUg(1,1,l),auxmat(1,1))
8423 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8424 vv(1)=pizda(1,1)-pizda(2,2)
8425 vv(2)=pizda(1,2)+pizda(2,1)
8426 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
8427 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8428 C Explicit gradient in virtual-dihedral angles.
8429 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8430 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
8431 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
8432 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8433 vv(1)=pizda(1,1)-pizda(2,2)
8434 vv(2)=pizda(1,2)+pizda(2,1)
8435 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8436 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
8437 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8438 call transpose2(EUgder(1,1,l),auxmat1(1,1))
8439 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8440 vv(1)=pizda(1,1)-pizda(2,2)
8441 vv(2)=pizda(1,2)+pizda(2,1)
8442 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8443 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
8444 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8445 C Cartesian gradient
8449 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8451 vv(1)=pizda(1,1)-pizda(2,2)
8452 vv(2)=pizda(1,2)+pizda(2,1)
8453 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8454 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
8455 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8460 C Contribution from graph IV
8462 call transpose2(EE(1,1,itl),auxmat(1,1))
8463 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8464 vv(1)=pizda(1,1)+pizda(2,2)
8465 vv(2)=pizda(2,1)-pizda(1,2)
8466 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
8467 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8468 C Explicit gradient in virtual-dihedral angles.
8469 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8470 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
8471 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8472 vv(1)=pizda(1,1)+pizda(2,2)
8473 vv(2)=pizda(2,1)-pizda(1,2)
8474 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8475 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
8476 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
8477 C Cartesian gradient
8481 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8483 vv(1)=pizda(1,1)+pizda(2,2)
8484 vv(2)=pizda(2,1)-pizda(1,2)
8485 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8486 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
8487 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8492 C Antiparallel orientation
8493 C Contribution from graph III
8495 call transpose2(EUg(1,1,j),auxmat(1,1))
8496 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8497 vv(1)=pizda(1,1)-pizda(2,2)
8498 vv(2)=pizda(1,2)+pizda(2,1)
8499 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
8500 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8501 C Explicit gradient in virtual-dihedral angles.
8502 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8503 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
8504 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
8505 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8506 vv(1)=pizda(1,1)-pizda(2,2)
8507 vv(2)=pizda(1,2)+pizda(2,1)
8508 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8509 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
8510 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8511 call transpose2(EUgder(1,1,j),auxmat1(1,1))
8512 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8513 vv(1)=pizda(1,1)-pizda(2,2)
8514 vv(2)=pizda(1,2)+pizda(2,1)
8515 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8516 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
8517 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8518 C Cartesian gradient
8522 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8524 vv(1)=pizda(1,1)-pizda(2,2)
8525 vv(2)=pizda(1,2)+pizda(2,1)
8526 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8527 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
8528 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8533 C Contribution from graph IV
8535 call transpose2(EE(1,1,itj),auxmat(1,1))
8536 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8537 vv(1)=pizda(1,1)+pizda(2,2)
8538 vv(2)=pizda(2,1)-pizda(1,2)
8539 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
8540 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8541 C Explicit gradient in virtual-dihedral angles.
8542 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8543 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
8544 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8545 vv(1)=pizda(1,1)+pizda(2,2)
8546 vv(2)=pizda(2,1)-pizda(1,2)
8547 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8548 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
8549 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
8550 C Cartesian gradient
8554 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8556 vv(1)=pizda(1,1)+pizda(2,2)
8557 vv(2)=pizda(2,1)-pizda(1,2)
8558 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8559 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
8560 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8566 eel5=eello5_1+eello5_2+eello5_3+eello5_4
8567 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
8568 cd write (2,*) 'ijkl',i,j,k,l
8569 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
8570 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
8572 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
8573 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
8574 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
8575 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
8576 if (j.lt.nres-1) then
8583 if (l.lt.nres-1) then
8593 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
8594 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
8595 C summed up outside the subrouine as for the other subroutines
8596 C handling long-range interactions. The old code is commented out
8597 C with "cgrad" to keep track of changes.
8599 cgrad ggg1(ll)=eel5*g_contij(ll,1)
8600 cgrad ggg2(ll)=eel5*g_contij(ll,2)
8601 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
8602 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
8603 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
8604 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
8605 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
8606 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
8607 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
8608 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
8610 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
8611 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
8612 cgrad ghalf=0.5d0*ggg1(ll)
8614 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
8615 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
8616 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
8617 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
8618 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
8619 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
8620 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
8621 cgrad ghalf=0.5d0*ggg2(ll)
8623 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
8624 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
8625 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
8626 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
8627 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
8628 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
8633 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
8634 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
8639 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
8640 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
8646 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
8651 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
8655 cd write (2,*) iii,g_corr5_loc(iii)
8658 cd write (2,*) 'ekont',ekont
8659 cd write (iout,*) 'eello5',ekont*eel5
8662 c--------------------------------------------------------------------------
8663 double precision function eello6(i,j,k,l,jj,kk)
8664 implicit real*8 (a-h,o-z)
8665 include 'DIMENSIONS'
8666 include 'COMMON.IOUNITS'
8667 include 'COMMON.CHAIN'
8668 include 'COMMON.DERIV'
8669 include 'COMMON.INTERACT'
8670 include 'COMMON.CONTACTS'
8671 include 'COMMON.TORSION'
8672 include 'COMMON.VAR'
8673 include 'COMMON.GEO'
8674 include 'COMMON.FFIELD'
8675 double precision ggg1(3),ggg2(3)
8676 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8681 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8689 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8690 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8694 derx(lll,kkk,iii)=0.0d0
8698 cd eij=facont_hb(jj,i)
8699 cd ekl=facont_hb(kk,k)
8705 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8706 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8707 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8708 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8709 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8710 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8712 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8713 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8714 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8715 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8716 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8717 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8721 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8723 C If turn contributions are considered, they will be handled separately.
8724 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8725 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8726 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8727 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8728 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8729 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8730 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8732 if (j.lt.nres-1) then
8739 if (l.lt.nres-1) then
8747 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8748 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8749 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8750 cgrad ghalf=0.5d0*ggg1(ll)
8752 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8753 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8754 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8755 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8756 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8757 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8758 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8759 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8760 cgrad ghalf=0.5d0*ggg2(ll)
8761 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8763 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8764 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8765 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8766 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8767 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8768 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8773 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8774 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8779 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8780 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8786 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8791 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8795 cd write (2,*) iii,g_corr6_loc(iii)
8798 cd write (2,*) 'ekont',ekont
8799 cd write (iout,*) 'eello6',ekont*eel6
8802 c--------------------------------------------------------------------------
8803 double precision function eello6_graph1(i,j,k,l,imat,swap)
8804 implicit real*8 (a-h,o-z)
8805 include 'DIMENSIONS'
8806 include 'COMMON.IOUNITS'
8807 include 'COMMON.CHAIN'
8808 include 'COMMON.DERIV'
8809 include 'COMMON.INTERACT'
8810 include 'COMMON.CONTACTS'
8811 include 'COMMON.TORSION'
8812 include 'COMMON.VAR'
8813 include 'COMMON.GEO'
8814 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8818 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8820 C Parallel Antiparallel
8826 C \ j|/k\| / \ |/k\|l /
8831 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8832 itk=itortyp(itype(k))
8833 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8834 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8835 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8836 call transpose2(EUgC(1,1,k),auxmat(1,1))
8837 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8838 vv1(1)=pizda1(1,1)-pizda1(2,2)
8839 vv1(2)=pizda1(1,2)+pizda1(2,1)
8840 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8841 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8842 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8843 s5=scalar2(vv(1),Dtobr2(1,i))
8844 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8845 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8846 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8847 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8848 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8849 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8850 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8851 & +scalar2(vv(1),Dtobr2der(1,i)))
8852 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8853 vv1(1)=pizda1(1,1)-pizda1(2,2)
8854 vv1(2)=pizda1(1,2)+pizda1(2,1)
8855 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8856 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8858 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8859 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8860 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8861 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8862 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8864 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8865 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8866 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8867 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8868 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8870 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8871 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8872 vv1(1)=pizda1(1,1)-pizda1(2,2)
8873 vv1(2)=pizda1(1,2)+pizda1(2,1)
8874 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8875 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8876 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8877 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8886 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8887 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8888 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8889 call transpose2(EUgC(1,1,k),auxmat(1,1))
8890 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8892 vv1(1)=pizda1(1,1)-pizda1(2,2)
8893 vv1(2)=pizda1(1,2)+pizda1(2,1)
8894 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8895 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8896 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8897 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8898 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8899 s5=scalar2(vv(1),Dtobr2(1,i))
8900 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8906 c----------------------------------------------------------------------------
8907 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8908 implicit real*8 (a-h,o-z)
8909 include 'DIMENSIONS'
8910 include 'COMMON.IOUNITS'
8911 include 'COMMON.CHAIN'
8912 include 'COMMON.DERIV'
8913 include 'COMMON.INTERACT'
8914 include 'COMMON.CONTACTS'
8915 include 'COMMON.TORSION'
8916 include 'COMMON.VAR'
8917 include 'COMMON.GEO'
8919 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8920 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8923 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8925 C Parallel Antiparallel C
8931 C \ j|/k\| \ |/k\|l C
8936 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8937 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8938 C AL 7/4/01 s1 would occur in the sixth-order moment,
8939 C but not in a cluster cumulant
8941 s1=dip(1,jj,i)*dip(1,kk,k)
8943 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8944 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8945 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8946 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8947 call transpose2(EUg(1,1,k),auxmat(1,1))
8948 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8949 vv(1)=pizda(1,1)-pizda(2,2)
8950 vv(2)=pizda(1,2)+pizda(2,1)
8951 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8952 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8954 eello6_graph2=-(s1+s2+s3+s4)
8956 eello6_graph2=-(s2+s3+s4)
8959 C Derivatives in gamma(i-1)
8962 s1=dipderg(1,jj,i)*dip(1,kk,k)
8964 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8965 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8966 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8967 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8969 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8971 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8973 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8975 C Derivatives in gamma(k-1)
8977 s1=dip(1,jj,i)*dipderg(1,kk,k)
8979 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8980 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8981 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8982 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8983 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8984 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8985 vv(1)=pizda(1,1)-pizda(2,2)
8986 vv(2)=pizda(1,2)+pizda(2,1)
8987 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8989 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8991 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8993 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8994 C Derivatives in gamma(j-1) or gamma(l-1)
8997 s1=dipderg(3,jj,i)*dip(1,kk,k)
8999 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
9000 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9001 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
9002 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
9003 vv(1)=pizda(1,1)-pizda(2,2)
9004 vv(2)=pizda(1,2)+pizda(2,1)
9005 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9008 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9010 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9013 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
9014 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
9016 C Derivatives in gamma(l-1) or gamma(j-1)
9019 s1=dip(1,jj,i)*dipderg(3,kk,k)
9021 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
9022 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9023 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
9024 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9025 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
9026 vv(1)=pizda(1,1)-pizda(2,2)
9027 vv(2)=pizda(1,2)+pizda(2,1)
9028 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9031 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9033 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9036 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
9037 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
9039 C Cartesian derivatives.
9041 write (2,*) 'In eello6_graph2'
9043 write (2,*) 'iii=',iii
9045 write (2,*) 'kkk=',kkk
9047 write (2,'(3(2f10.5),5x)')
9048 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
9058 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
9060 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
9063 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
9065 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
9066 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
9068 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
9069 call transpose2(EUg(1,1,k),auxmat(1,1))
9070 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
9072 vv(1)=pizda(1,1)-pizda(2,2)
9073 vv(2)=pizda(1,2)+pizda(2,1)
9074 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9075 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
9077 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9079 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9082 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9084 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9091 c----------------------------------------------------------------------------
9092 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
9093 implicit real*8 (a-h,o-z)
9094 include 'DIMENSIONS'
9095 include 'COMMON.IOUNITS'
9096 include 'COMMON.CHAIN'
9097 include 'COMMON.DERIV'
9098 include 'COMMON.INTERACT'
9099 include 'COMMON.CONTACTS'
9100 include 'COMMON.TORSION'
9101 include 'COMMON.VAR'
9102 include 'COMMON.GEO'
9103 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
9105 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9107 C Parallel Antiparallel C
9113 C j|/k\| / |/k\|l / C
9118 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9120 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9121 C energy moment and not to the cluster cumulant.
9122 iti=itortyp(itype(i))
9123 if (j.lt.nres-1) then
9124 itj1=itortyp(itype(j+1))
9128 itk=itortyp(itype(k))
9129 itk1=itortyp(itype(k+1))
9130 if (l.lt.nres-1) then
9131 itl1=itortyp(itype(l+1))
9136 s1=dip(4,jj,i)*dip(4,kk,k)
9138 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
9139 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9140 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
9141 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9142 call transpose2(EE(1,1,itk),auxmat(1,1))
9143 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
9144 vv(1)=pizda(1,1)+pizda(2,2)
9145 vv(2)=pizda(2,1)-pizda(1,2)
9146 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9147 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
9148 cd & "sum",-(s2+s3+s4)
9150 eello6_graph3=-(s1+s2+s3+s4)
9152 eello6_graph3=-(s2+s3+s4)
9155 C Derivatives in gamma(k-1)
9156 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
9157 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9158 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
9159 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
9160 C Derivatives in gamma(l-1)
9161 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
9162 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9163 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
9164 vv(1)=pizda(1,1)+pizda(2,2)
9165 vv(2)=pizda(2,1)-pizda(1,2)
9166 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9167 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9168 C Cartesian derivatives.
9174 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
9176 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
9179 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
9181 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9182 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
9184 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9185 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
9187 vv(1)=pizda(1,1)+pizda(2,2)
9188 vv(2)=pizda(2,1)-pizda(1,2)
9189 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9191 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9193 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9196 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9198 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9200 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
9206 c----------------------------------------------------------------------------
9207 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
9208 implicit real*8 (a-h,o-z)
9209 include 'DIMENSIONS'
9210 include 'COMMON.IOUNITS'
9211 include 'COMMON.CHAIN'
9212 include 'COMMON.DERIV'
9213 include 'COMMON.INTERACT'
9214 include 'COMMON.CONTACTS'
9215 include 'COMMON.TORSION'
9216 include 'COMMON.VAR'
9217 include 'COMMON.GEO'
9218 include 'COMMON.FFIELD'
9219 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
9220 & auxvec1(2),auxmat1(2,2)
9222 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9224 C Parallel Antiparallel C
9230 C \ j|/k\| \ |/k\|l C
9235 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9237 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9238 C energy moment and not to the cluster cumulant.
9239 cd write (2,*) 'eello_graph4: wturn6',wturn6
9240 iti=itortyp(itype(i))
9241 itj=itortyp(itype(j))
9242 if (j.lt.nres-1) then
9243 itj1=itortyp(itype(j+1))
9247 itk=itortyp(itype(k))
9248 if (k.lt.nres-1) then
9249 itk1=itortyp(itype(k+1))
9253 itl=itortyp(itype(l))
9254 if (l.lt.nres-1) then
9255 itl1=itortyp(itype(l+1))
9259 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
9260 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
9261 cd & ' itl',itl,' itl1',itl1
9264 s1=dip(3,jj,i)*dip(3,kk,k)
9266 s1=dip(2,jj,j)*dip(2,kk,l)
9269 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
9270 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9272 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
9273 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9275 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
9276 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9278 call transpose2(EUg(1,1,k),auxmat(1,1))
9279 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
9280 vv(1)=pizda(1,1)-pizda(2,2)
9281 vv(2)=pizda(2,1)+pizda(1,2)
9282 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9283 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
9285 eello6_graph4=-(s1+s2+s3+s4)
9287 eello6_graph4=-(s2+s3+s4)
9289 C Derivatives in gamma(i-1)
9293 s1=dipderg(2,jj,i)*dip(3,kk,k)
9295 s1=dipderg(4,jj,j)*dip(2,kk,l)
9298 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
9300 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
9301 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9303 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
9304 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9306 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
9307 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9308 cd write (2,*) 'turn6 derivatives'
9310 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
9312 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
9316 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
9318 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
9322 C Derivatives in gamma(k-1)
9325 s1=dip(3,jj,i)*dipderg(2,kk,k)
9327 s1=dip(2,jj,j)*dipderg(4,kk,l)
9330 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
9331 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
9333 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
9334 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9336 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
9337 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9339 call transpose2(EUgder(1,1,k),auxmat1(1,1))
9340 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
9341 vv(1)=pizda(1,1)-pizda(2,2)
9342 vv(2)=pizda(2,1)+pizda(1,2)
9343 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9344 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9346 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
9348 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
9352 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9354 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9357 C Derivatives in gamma(j-1) or gamma(l-1)
9358 if (l.eq.j+1 .and. l.gt.1) then
9359 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9360 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9361 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9362 vv(1)=pizda(1,1)-pizda(2,2)
9363 vv(2)=pizda(2,1)+pizda(1,2)
9364 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9365 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9366 else if (j.gt.1) then
9367 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9368 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9369 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9370 vv(1)=pizda(1,1)-pizda(2,2)
9371 vv(2)=pizda(2,1)+pizda(1,2)
9372 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9373 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9374 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
9376 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
9379 C Cartesian derivatives.
9386 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
9388 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
9392 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
9394 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
9398 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
9400 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9402 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9403 & b1(1,itj1),auxvec(1))
9404 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
9406 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9407 & b1(1,itl1),auxvec(1))
9408 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
9410 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
9412 vv(1)=pizda(1,1)-pizda(2,2)
9413 vv(2)=pizda(2,1)+pizda(1,2)
9414 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9416 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9418 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9421 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9424 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
9427 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
9429 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
9431 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9435 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9437 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9440 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9442 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9450 c----------------------------------------------------------------------------
9451 double precision function eello_turn6(i,jj,kk)
9452 implicit real*8 (a-h,o-z)
9453 include 'DIMENSIONS'
9454 include 'COMMON.IOUNITS'
9455 include 'COMMON.CHAIN'
9456 include 'COMMON.DERIV'
9457 include 'COMMON.INTERACT'
9458 include 'COMMON.CONTACTS'
9459 include 'COMMON.TORSION'
9460 include 'COMMON.VAR'
9461 include 'COMMON.GEO'
9462 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
9463 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
9465 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
9466 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
9467 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
9468 C the respective energy moment and not to the cluster cumulant.
9477 iti=itortyp(itype(i))
9478 itk=itortyp(itype(k))
9479 itk1=itortyp(itype(k+1))
9480 itl=itortyp(itype(l))
9481 itj=itortyp(itype(j))
9482 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
9483 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
9484 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
9489 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
9491 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
9495 derx_turn(lll,kkk,iii)=0.0d0
9502 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
9504 cd write (2,*) 'eello6_5',eello6_5
9506 call transpose2(AEA(1,1,1),auxmat(1,1))
9507 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
9508 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
9509 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
9511 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9512 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
9513 s2 = scalar2(b1(1,itk),vtemp1(1))
9515 call transpose2(AEA(1,1,2),atemp(1,1))
9516 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
9517 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
9518 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9520 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
9521 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
9522 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
9524 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
9525 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
9526 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
9527 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
9528 ss13 = scalar2(b1(1,itk),vtemp4(1))
9529 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
9531 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
9537 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
9538 C Derivatives in gamma(i+2)
9542 call transpose2(AEA(1,1,1),auxmatd(1,1))
9543 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9544 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9545 call transpose2(AEAderg(1,1,2),atempd(1,1))
9546 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9547 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9549 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
9550 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9551 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9557 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
9558 C Derivatives in gamma(i+3)
9560 call transpose2(AEA(1,1,1),auxmatd(1,1))
9561 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9562 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
9563 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
9565 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
9566 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
9567 s2d = scalar2(b1(1,itk),vtemp1d(1))
9569 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
9570 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
9572 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
9574 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
9575 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9576 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9584 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9585 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9587 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9588 & -0.5d0*ekont*(s2d+s12d)
9590 C Derivatives in gamma(i+4)
9591 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
9592 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9593 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9595 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
9596 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
9597 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9605 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
9607 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
9609 C Derivatives in gamma(i+5)
9611 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
9612 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9613 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9615 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
9616 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
9617 s2d = scalar2(b1(1,itk),vtemp1d(1))
9619 call transpose2(AEA(1,1,2),atempd(1,1))
9620 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
9621 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9623 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
9624 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9626 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
9627 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9628 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9636 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9637 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9639 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9640 & -0.5d0*ekont*(s2d+s12d)
9642 C Cartesian derivatives
9647 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
9648 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9649 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9651 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9652 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
9654 s2d = scalar2(b1(1,itk),vtemp1d(1))
9656 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
9657 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9658 s8d = -(atempd(1,1)+atempd(2,2))*
9659 & scalar2(cc(1,1,itl),vtemp2(1))
9661 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
9663 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9664 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9671 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9674 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9678 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9679 & - 0.5d0*(s8d+s12d)
9681 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9690 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9692 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9693 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9694 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9695 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9696 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9698 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9699 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9700 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9704 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9705 cd & 16*eel_turn6_num
9707 if (j.lt.nres-1) then
9714 if (l.lt.nres-1) then
9722 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9723 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9724 cgrad ghalf=0.5d0*ggg1(ll)
9726 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9727 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9728 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9729 & +ekont*derx_turn(ll,2,1)
9730 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9731 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9732 & +ekont*derx_turn(ll,4,1)
9733 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9734 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9735 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9736 cgrad ghalf=0.5d0*ggg2(ll)
9738 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9739 & +ekont*derx_turn(ll,2,2)
9740 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9741 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9742 & +ekont*derx_turn(ll,4,2)
9743 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9744 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9745 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9750 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9755 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9761 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9766 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9770 cd write (2,*) iii,g_corr6_loc(iii)
9772 eello_turn6=ekont*eel_turn6
9773 cd write (2,*) 'ekont',ekont
9774 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9778 C-----------------------------------------------------------------------------
9779 double precision function scalar(u,v)
9780 !DIR$ INLINEALWAYS scalar
9782 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9785 double precision u(3),v(3)
9786 cd double precision sc
9794 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9797 crc-------------------------------------------------
9798 SUBROUTINE MATVEC2(A1,V1,V2)
9799 !DIR$ INLINEALWAYS MATVEC2
9801 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9803 implicit real*8 (a-h,o-z)
9804 include 'DIMENSIONS'
9805 DIMENSION A1(2,2),V1(2),V2(2)
9809 c 3 VI=VI+A1(I,K)*V1(K)
9813 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9814 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9819 C---------------------------------------
9820 SUBROUTINE MATMAT2(A1,A2,A3)
9822 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9824 implicit real*8 (a-h,o-z)
9825 include 'DIMENSIONS'
9826 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9827 c DIMENSION AI3(2,2)
9831 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9837 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9838 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9839 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9840 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9848 c-------------------------------------------------------------------------
9849 double precision function scalar2(u,v)
9850 !DIR$ INLINEALWAYS scalar2
9852 double precision u(2),v(2)
9855 scalar2=u(1)*v(1)+u(2)*v(2)
9859 C-----------------------------------------------------------------------------
9861 subroutine transpose2(a,at)
9862 !DIR$ INLINEALWAYS transpose2
9864 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9867 double precision a(2,2),at(2,2)
9874 c--------------------------------------------------------------------------
9875 subroutine transpose(n,a,at)
9878 double precision a(n,n),at(n,n)
9886 C---------------------------------------------------------------------------
9887 subroutine prodmat3(a1,a2,kk,transp,prod)
9888 !DIR$ INLINEALWAYS prodmat3
9890 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9894 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9896 crc double precision auxmat(2,2),prod_(2,2)
9899 crc call transpose2(kk(1,1),auxmat(1,1))
9900 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9901 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9903 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9904 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9905 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9906 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9907 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9908 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9909 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9910 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9913 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9914 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9916 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9917 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9918 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9919 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9920 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9921 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9922 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9923 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9926 c call transpose2(a2(1,1),a2t(1,1))
9929 crc print *,((prod_(i,j),i=1,2),j=1,2)
9930 crc print *,((prod(i,j),i=1,2),j=1,2)