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.)
110 C Compute the side-chain and electrostatic interaction energy
112 goto (101,102,103,104,105,106) ipot
113 C Lennard-Jones potential.
114 101 call elj(evdw,evdw_p,evdw_m)
115 cd print '(a)','Exit ELJ'
117 C Lennard-Jones-Kihara potential (shifted).
118 102 call eljk(evdw,evdw_p,evdw_m)
120 C Berne-Pechukas potential (dilated LJ, angular dependence).
121 103 call ebp(evdw,evdw_p,evdw_m)
123 C Gay-Berne potential (shifted LJ, angular dependence).
124 104 call egb(evdw,evdw_p,evdw_m)
126 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
127 105 call egbv(evdw,evdw_p,evdw_m)
129 C Soft-sphere potential
130 106 call e_softsphere(evdw)
132 C Calculate electrostatic (H-bonding) energy of the main chain.
135 C BARTEK for dfa test!
136 if (wdfa_dist.gt.0) then
141 c print*, 'edfad is finished!', edfadis
142 if (wdfa_tor.gt.0) then
147 c print*, 'edfat is finished!', edfator
148 if (wdfa_nei.gt.0) then
153 c print*, 'edfan is finished!', edfanei
154 if (wdfa_beta.gt.0) then
159 c print*, 'edfab is finished!', edfabet
161 cmc Sep-06: egb takes care of dynamic ss bonds too
163 c if (dyn_ss) call dyn_set_nss
165 c print *,"Processor",myrank," computed USCSC"
176 time_vec=time_vec+MPI_Wtime()-time01
178 time_vec=time_vec+tcpu()-time01
181 c print *,"Processor",myrank," left VEC_AND_DERIV"
184 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
185 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
186 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
187 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
189 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
190 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
191 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
192 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
194 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
203 c write (iout,*) "Soft-spheer ELEC potential"
204 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
207 c print *,"Processor",myrank," computed UELEC"
209 C Calculate excluded-volume interaction energy between peptide groups
214 call escp(evdw2,evdw2_14)
220 c write (iout,*) "Soft-sphere SCP potential"
221 call escp_soft_sphere(evdw2,evdw2_14)
224 c Calculate the bond-stretching energy
228 C Calculate the disulfide-bridge and other energy and the contributions
229 C from other distance constraints.
230 cd print *,'Calling EHPB'
232 cd print *,'EHPB exitted succesfully.'
234 C Calculate the virtual-bond-angle energy.
236 if (wang.gt.0d0) then
241 c print *,"Processor",myrank," computed UB"
243 C Calculate the SC local energy.
246 c print *,"Processor",myrank," computed USC"
248 C Calculate the virtual-bond torsional energy.
250 cd print *,'nterm=',nterm
252 call etor(etors,edihcnstr)
258 if (constr_homology.ge.1) then
259 call e_modeller(ehomology_constr)
260 print *,'iset=',iset,'me=',me,ehomology_constr,
261 & 'Processor',fg_rank,' CG group',kolor,
262 & ' absolute rank',MyRank
264 ehomology_constr=0.0d0
268 c write(iout,*) ehomology_constr
269 c print *,"Processor",myrank," computed Utor"
271 C 6/23/01 Calculate double-torsional energy
273 if (wtor_d.gt.0) then
278 c print *,"Processor",myrank," computed Utord"
280 C 21/5/07 Calculate local sicdechain correlation energy
282 if (wsccor.gt.0.0d0) then
283 call eback_sc_corr(esccor)
287 c print *,"Processor",myrank," computed Usccorr"
289 C 12/1/95 Multi-body terms
293 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
294 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
295 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
296 cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
297 cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
304 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
305 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
306 cd write (iout,*) "multibody_hb ecorr",ecorr
308 c print *,"Processor",myrank," computed Ucorr"
310 C If performing constraint dynamics, call the constraint energy
311 C after the equilibration time
312 if(usampl.and.totT.gt.eq_time) then
313 c write (iout,*) "CALL TO ECONSTR_BACK"
322 time_enecalc=time_enecalc+MPI_Wtime()-time00
324 time_enecalc=time_enecalc+tcpu()-time00
327 c print *,"Processor",myrank," computed Uconstr"
340 energia(2)=evdw2-evdw2_14
357 energia(8)=eello_turn3
358 energia(9)=eello_turn4
365 energia(19)=edihcnstr
367 energia(20)=Uconst+Uconst_back
371 energia(24)=ehomology_constr
376 c print *," Processor",myrank," calls SUM_ENERGY"
377 call sum_energy(energia,.true.)
378 if (dyn_ss) call dyn_set_nss
379 c print *," Processor",myrank," left SUM_ENERGY"
382 time_sumene=time_sumene+MPI_Wtime()-time00
384 time_sumene=time_sumene+tcpu()-time00
389 c-------------------------------------------------------------------------------
390 subroutine sum_energy(energia,reduce)
391 implicit real*8 (a-h,o-z)
396 cMS$ATTRIBUTES C :: proc_proc
402 include 'COMMON.SETUP'
403 include 'COMMON.IOUNITS'
404 double precision energia(0:n_ene),enebuff(0:n_ene+1)
405 include 'COMMON.FFIELD'
406 include 'COMMON.DERIV'
407 include 'COMMON.INTERACT'
408 include 'COMMON.SBRIDGE'
409 include 'COMMON.CHAIN'
411 include 'COMMON.CONTROL'
412 include 'COMMON.TIME1'
415 if (nfgtasks.gt.1 .and. reduce) then
417 write (iout,*) "energies before REDUCE"
418 call enerprint(energia)
422 enebuff(i)=energia(i)
425 call MPI_Barrier(FG_COMM,IERR)
426 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
428 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
429 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
431 write (iout,*) "energies after REDUCE"
432 call enerprint(energia)
435 time_Reduce=time_Reduce+MPI_Wtime()-time00
437 if (fg_rank.eq.0) then
440 evdw=energia(22)+wsct*energia(23)
445 evdw2=energia(2)+energia(18)
461 eello_turn3=energia(8)
462 eello_turn4=energia(9)
469 edihcnstr=energia(19)
473 ehomology_constr=energia(24)
479 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
480 & +wang*ebe+wtor*etors+wscloc*escloc
481 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
482 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
483 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
484 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
485 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
488 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
489 & +wang*ebe+wtor*etors+wscloc*escloc
490 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
491 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
492 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
493 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
494 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
501 if (isnan(etot).ne.0) energia(0)=1.0d+99
503 if (isnan(etot)) energia(0)=1.0d+99
508 idumm=proc_proc(etot,i)
510 call proc_proc(etot,i)
512 if(i.eq.1)energia(0)=1.0d+99
519 c-------------------------------------------------------------------------------
520 subroutine sum_gradient
521 implicit real*8 (a-h,o-z)
526 cMS$ATTRIBUTES C :: proc_proc
532 double precision gradbufc(3,maxres),gradbufx(3,maxres),
533 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
534 include 'COMMON.SETUP'
535 include 'COMMON.IOUNITS'
536 include 'COMMON.FFIELD'
537 include 'COMMON.DERIV'
538 include 'COMMON.INTERACT'
539 include 'COMMON.SBRIDGE'
540 include 'COMMON.CHAIN'
542 include 'COMMON.CONTROL'
543 include 'COMMON.TIME1'
544 include 'COMMON.MAXGRAD'
545 include 'COMMON.SCCOR'
554 write (iout,*) "sum_gradient gvdwc, gvdwx"
556 write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
557 & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
558 & (gvdwcT(j,i),j=1,3)
563 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
564 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
565 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
568 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
569 C in virtual-bond-vector coordinates
572 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
574 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
575 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
577 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
579 c write (iout,'(i5,3f10.5,2x,f10.5)')
580 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
582 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
584 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
585 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
594 gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
595 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
596 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
597 & wel_loc*gel_loc_long(j,i)+
598 & wcorr*gradcorr_long(j,i)+
599 & wcorr5*gradcorr5_long(j,i)+
600 & wcorr6*gradcorr6_long(j,i)+
601 & wturn6*gcorr6_turn_long(j,i)+
602 & wstrain*ghpbc(j,i)+
603 & wdfa_dist*gdfad(j,i)+
604 & wdfa_tor*gdfat(j,i)+
605 & wdfa_nei*gdfan(j,i)+
606 & wdfa_beta*gdfab(j,i)
612 gradbufc(j,i)=wsc*gvdwc(j,i)+
613 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
614 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
615 & wel_loc*gel_loc_long(j,i)+
616 & wcorr*gradcorr_long(j,i)+
617 & wcorr5*gradcorr5_long(j,i)+
618 & wcorr6*gradcorr6_long(j,i)+
619 & wturn6*gcorr6_turn_long(j,i)+
620 & wstrain*ghpbc(j,i)+
621 & wdfa_dist*gdfad(j,i)+
622 & wdfa_tor*gdfat(j,i)+
623 & wdfa_nei*gdfan(j,i)+
624 & wdfa_beta*gdfab(j,i)
631 gradbufc(j,i)=wsc*gvdwc(j,i)+
632 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
633 & welec*gelc_long(j,i)+
635 & wel_loc*gel_loc_long(j,i)+
636 & wcorr*gradcorr_long(j,i)+
637 & wcorr5*gradcorr5_long(j,i)+
638 & wcorr6*gradcorr6_long(j,i)+
639 & wturn6*gcorr6_turn_long(j,i)+
640 & wstrain*ghpbc(j,i)+
641 & wdfa_dist*gdfad(j,i)+
642 & wdfa_tor*gdfat(j,i)+
643 & wdfa_nei*gdfan(j,i)+
644 & wdfa_beta*gdfab(j,i)
649 if (nfgtasks.gt.1) then
652 write (iout,*) "gradbufc before allreduce"
654 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
660 gradbufc_sum(j,i)=gradbufc(j,i)
663 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
664 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
665 c time_reduce=time_reduce+MPI_Wtime()-time00
667 c write (iout,*) "gradbufc_sum after allreduce"
669 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
674 c time_allreduce=time_allreduce+MPI_Wtime()-time00
682 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
683 write (iout,*) (i," jgrad_start",jgrad_start(i),
684 & " jgrad_end ",jgrad_end(i),
685 & i=igrad_start,igrad_end)
688 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
689 c do not parallelize this part.
691 c do i=igrad_start,igrad_end
692 c do j=jgrad_start(i),jgrad_end(i)
694 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
699 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
703 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
707 write (iout,*) "gradbufc after summing"
709 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
716 write (iout,*) "gradbufc"
718 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
724 gradbufc_sum(j,i)=gradbufc(j,i)
729 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
733 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
738 c gradbufc(k,i)=0.0d0
742 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
747 write (iout,*) "gradbufc after summing"
749 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
757 gradbufc(k,nres)=0.0d0
762 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
763 & wel_loc*gel_loc(j,i)+
764 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
765 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
766 & wel_loc*gel_loc_long(j,i)+
767 & wcorr*gradcorr_long(j,i)+
768 & wcorr5*gradcorr5_long(j,i)+
769 & wcorr6*gradcorr6_long(j,i)+
770 & wturn6*gcorr6_turn_long(j,i))+
772 & wcorr*gradcorr(j,i)+
773 & wturn3*gcorr3_turn(j,i)+
774 & wturn4*gcorr4_turn(j,i)+
775 & wcorr5*gradcorr5(j,i)+
776 & wcorr6*gradcorr6(j,i)+
777 & wturn6*gcorr6_turn(j,i)+
778 & wsccor*gsccorc(j,i)
779 & +wscloc*gscloc(j,i)
781 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
782 & wel_loc*gel_loc(j,i)+
783 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
784 & welec*gelc_long(j,i)+
785 & wel_loc*gel_loc_long(j,i)+
786 & wcorr*gcorr_long(j,i)+
787 & wcorr5*gradcorr5_long(j,i)+
788 & wcorr6*gradcorr6_long(j,i)+
789 & wturn6*gcorr6_turn_long(j,i))+
791 & wcorr*gradcorr(j,i)+
792 & wturn3*gcorr3_turn(j,i)+
793 & wturn4*gcorr4_turn(j,i)+
794 & wcorr5*gradcorr5(j,i)+
795 & wcorr6*gradcorr6(j,i)+
796 & wturn6*gcorr6_turn(j,i)+
797 & wsccor*gsccorc(j,i)
798 & +wscloc*gscloc(j,i)
801 gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
802 & wscp*gradx_scp(j,i)+
804 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
805 & wsccor*gsccorx(j,i)
806 & +wscloc*gsclocx(j,i)
808 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
810 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
811 & wsccor*gsccorx(j,i)
812 & +wscloc*gsclocx(j,i)
817 write (iout,*) "gloc before adding corr"
819 write (iout,*) i,gloc(i,icg)
823 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
824 & +wcorr5*g_corr5_loc(i)
825 & +wcorr6*g_corr6_loc(i)
826 & +wturn4*gel_loc_turn4(i)
827 & +wturn3*gel_loc_turn3(i)
828 & +wturn6*gel_loc_turn6(i)
829 & +wel_loc*gel_loc_loc(i)
832 write (iout,*) "gloc after adding corr"
834 write (iout,*) i,gloc(i,icg)
838 if (nfgtasks.gt.1) then
841 gradbufc(j,i)=gradc(j,i,icg)
842 gradbufx(j,i)=gradx(j,i,icg)
846 glocbuf(i)=gloc(i,icg)
849 write (iout,*) "gloc_sc before reduce"
852 write (iout,*) i,j,gloc_sc(j,i,icg)
858 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
862 call MPI_Barrier(FG_COMM,IERR)
863 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
865 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
866 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
867 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
868 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
869 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
870 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
871 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
872 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
873 time_reduce=time_reduce+MPI_Wtime()-time00
875 write (iout,*) "gloc_sc after reduce"
878 write (iout,*) i,j,gloc_sc(j,i,icg)
883 write (iout,*) "gloc after reduce"
885 write (iout,*) i,gloc(i,icg)
890 if (gnorm_check) then
892 c Compute the maximum elements of the gradient
902 gcorr3_turn_max=0.0d0
903 gcorr4_turn_max=0.0d0
906 gcorr6_turn_max=0.0d0
916 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
917 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
919 gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
920 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
922 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
923 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
924 & gvdwc_scp_max=gvdwc_scp_norm
925 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
926 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
927 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
928 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
929 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
930 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
931 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
932 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
933 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
934 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
935 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
936 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
937 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
939 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
940 & gcorr3_turn_max=gcorr3_turn_norm
941 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
943 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
944 & gcorr4_turn_max=gcorr4_turn_norm
945 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
946 if (gradcorr5_norm.gt.gradcorr5_max)
947 & gradcorr5_max=gradcorr5_norm
948 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
949 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
950 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
952 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
953 & gcorr6_turn_max=gcorr6_turn_norm
954 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
955 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
956 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
957 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
958 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
959 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
961 gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
962 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
964 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
965 if (gradx_scp_norm.gt.gradx_scp_max)
966 & gradx_scp_max=gradx_scp_norm
967 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
968 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
969 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
970 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
971 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
972 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
973 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
974 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
978 open(istat,file=statname,position="append")
980 open(istat,file=statname,access="append")
982 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
983 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
984 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
985 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
986 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
987 & gsccorx_max,gsclocx_max
989 if (gvdwc_max.gt.1.0d4) then
990 write (iout,*) "gvdwc gvdwx gradb gradbx"
992 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
993 & gradb(j,i),gradbx(j,i),j=1,3)
995 call pdbout(0.0d0,'cipiszcze',iout)
1001 write (iout,*) "gradc gradx gloc"
1003 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
1004 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
1009 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
1011 time_sumgradient=time_sumgradient+tcpu()-time01
1016 c-------------------------------------------------------------------------------
1017 subroutine rescale_weights(t_bath)
1018 implicit real*8 (a-h,o-z)
1019 include 'DIMENSIONS'
1020 include 'COMMON.IOUNITS'
1021 include 'COMMON.FFIELD'
1022 include 'COMMON.SBRIDGE'
1023 double precision kfac /2.4d0/
1024 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
1026 c facT=2*temp0/(t_bath+temp0)
1027 if (rescale_mode.eq.0) then
1033 else if (rescale_mode.eq.1) then
1034 facT=kfac/(kfac-1.0d0+t_bath/temp0)
1035 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
1036 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
1037 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
1038 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
1039 else if (rescale_mode.eq.2) then
1045 facT=licznik/dlog(dexp(x)+dexp(-x))
1046 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
1047 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
1048 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
1049 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
1051 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
1052 write (*,*) "Wrong RESCALE_MODE",rescale_mode
1054 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1058 welec=weights(3)*fact
1059 wcorr=weights(4)*fact3
1060 wcorr5=weights(5)*fact4
1061 wcorr6=weights(6)*fact5
1062 wel_loc=weights(7)*fact2
1063 wturn3=weights(8)*fact2
1064 wturn4=weights(9)*fact3
1065 wturn6=weights(10)*fact5
1066 wtor=weights(13)*fact
1067 wtor_d=weights(14)*fact2
1068 wsccor=weights(21)*fact
1071 wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1075 C------------------------------------------------------------------------
1076 subroutine enerprint(energia)
1077 implicit real*8 (a-h,o-z)
1078 include 'DIMENSIONS'
1079 include 'COMMON.IOUNITS'
1080 include 'COMMON.FFIELD'
1081 include 'COMMON.SBRIDGE'
1083 double precision energia(0:n_ene)
1086 evdw=energia(22)+wsct*energia(23)
1092 evdw2=energia(2)+energia(18)
1104 eello_turn3=energia(8)
1105 eello_turn4=energia(9)
1106 eello_turn6=energia(10)
1112 edihcnstr=energia(19)
1116 ehomology_constr=energia(24)
1118 edfadis = energia(25)
1119 edfator = energia(26)
1120 edfanei = energia(27)
1121 edfabet = energia(28)
1124 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1125 & estr,wbond,ebe,wang,
1126 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1128 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1129 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1130 & edihcnstr,ehomology_constr, ebr*nss,
1131 & Uconst,edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
1132 & edfabet,wdfa_beta,etot
1133 10 format (/'Virtual-chain energies:'//
1134 & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
1135 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
1136 & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
1137 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
1138 & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
1139 & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
1140 & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
1141 & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
1142 & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
1143 & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
1144 & ' (SS bridges & dist. cnstr.)'/
1145 & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1146 & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1147 & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1148 & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
1149 & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
1150 & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
1151 & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
1152 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
1153 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1154 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1155 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1156 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1157 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
1158 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
1159 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA NCa energy)'/
1160 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA Beta energy)'/
1161 & 'ETOT= ',1pE16.6,' (total)')
1163 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1164 & estr,wbond,ebe,wang,
1165 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1167 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1168 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1169 & ehomology_constr,ebr*nss,Uconst,edfadis,wdfa_dist,edfator,
1170 & wdfa_tor,edfanei,wdfa_nei,edfabet,wdfa_beta,
1172 10 format (/'Virtual-chain energies:'//
1173 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1174 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1175 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1176 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1177 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1178 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1179 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1180 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1181 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1182 & ' (SS bridges & dist. cnstr.)'/
1183 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1184 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1185 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1186 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1187 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1188 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1189 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1190 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1191 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1192 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1193 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1194 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1195 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA distance energy)'/
1196 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA torsion energy)'/
1197 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA NCa energy)'/
1198 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA Beta energy)'/
1199 & 'ETOT= ',1pE16.6,' (total)')
1203 C-----------------------------------------------------------------------
1204 subroutine elj(evdw,evdw_p,evdw_m)
1206 C This subroutine calculates the interaction energy of nonbonded side chains
1207 C assuming the LJ potential of interaction.
1209 implicit real*8 (a-h,o-z)
1210 include 'DIMENSIONS'
1211 parameter (accur=1.0d-10)
1212 include 'COMMON.GEO'
1213 include 'COMMON.VAR'
1214 include 'COMMON.LOCAL'
1215 include 'COMMON.CHAIN'
1216 include 'COMMON.DERIV'
1217 include 'COMMON.INTERACT'
1218 include 'COMMON.TORSION'
1219 include 'COMMON.SBRIDGE'
1220 include 'COMMON.NAMES'
1221 include 'COMMON.IOUNITS'
1222 include 'COMMON.CONTACTS'
1224 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1226 do i=iatsc_s,iatsc_e
1235 C Calculate SC interaction energy.
1237 do iint=1,nint_gr(i)
1238 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1239 cd & 'iend=',iend(i,iint)
1240 do j=istart(i,iint),iend(i,iint)
1245 C Change 12/1/95 to calculate four-body interactions
1246 rij=xj*xj+yj*yj+zj*zj
1248 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1249 eps0ij=eps(itypi,itypj)
1251 e1=fac*fac*aa(itypi,itypj)
1252 e2=fac*bb(itypi,itypj)
1254 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1255 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1256 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1257 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1258 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1259 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1261 if (bb(itypi,itypj).gt.0) then
1262 evdw_p=evdw_p+evdwij
1264 evdw_m=evdw_m+evdwij
1270 C Calculate the components of the gradient in DC and X
1272 fac=-rrij*(e1+evdwij)
1277 if (bb(itypi,itypj).gt.0.0d0) then
1279 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1280 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1281 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1282 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1286 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1287 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1288 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1289 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1294 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1295 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1296 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1297 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1302 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1306 C 12/1/95, revised on 5/20/97
1308 C Calculate the contact function. The ith column of the array JCONT will
1309 C contain the numbers of atoms that make contacts with the atom I (of numbers
1310 C greater than I). The arrays FACONT and GACONT will contain the values of
1311 C the contact function and its derivative.
1313 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1314 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1315 C Uncomment next line, if the correlation interactions are contact function only
1316 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1318 sigij=sigma(itypi,itypj)
1319 r0ij=rs0(itypi,itypj)
1321 C Check whether the SC's are not too far to make a contact.
1324 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1325 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1327 if (fcont.gt.0.0D0) then
1328 C If the SC-SC distance if close to sigma, apply spline.
1329 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1330 cAdam & fcont1,fprimcont1)
1331 cAdam fcont1=1.0d0-fcont1
1332 cAdam if (fcont1.gt.0.0d0) then
1333 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1334 cAdam fcont=fcont*fcont1
1336 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1337 cga eps0ij=1.0d0/dsqrt(eps0ij)
1339 cga gg(k)=gg(k)*eps0ij
1341 cga eps0ij=-evdwij*eps0ij
1342 C Uncomment for AL's type of SC correlation interactions.
1343 cadam eps0ij=-evdwij
1344 num_conti=num_conti+1
1345 jcont(num_conti,i)=j
1346 facont(num_conti,i)=fcont*eps0ij
1347 fprimcont=eps0ij*fprimcont/rij
1349 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1350 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1351 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1352 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1353 gacont(1,num_conti,i)=-fprimcont*xj
1354 gacont(2,num_conti,i)=-fprimcont*yj
1355 gacont(3,num_conti,i)=-fprimcont*zj
1356 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1357 cd write (iout,'(2i3,3f10.5)')
1358 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1364 num_cont(i)=num_conti
1368 gvdwc(j,i)=expon*gvdwc(j,i)
1369 gvdwx(j,i)=expon*gvdwx(j,i)
1372 C******************************************************************************
1376 C To save time, the factor of EXPON has been extracted from ALL components
1377 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1380 C******************************************************************************
1383 C-----------------------------------------------------------------------------
1384 subroutine eljk(evdw,evdw_p,evdw_m)
1386 C This subroutine calculates the interaction energy of nonbonded side chains
1387 C assuming the LJK potential of interaction.
1389 implicit real*8 (a-h,o-z)
1390 include 'DIMENSIONS'
1391 include 'COMMON.GEO'
1392 include 'COMMON.VAR'
1393 include 'COMMON.LOCAL'
1394 include 'COMMON.CHAIN'
1395 include 'COMMON.DERIV'
1396 include 'COMMON.INTERACT'
1397 include 'COMMON.IOUNITS'
1398 include 'COMMON.NAMES'
1401 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1403 do i=iatsc_s,iatsc_e
1410 C Calculate SC interaction energy.
1412 do iint=1,nint_gr(i)
1413 do j=istart(i,iint),iend(i,iint)
1418 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1419 fac_augm=rrij**expon
1420 e_augm=augm(itypi,itypj)*fac_augm
1421 r_inv_ij=dsqrt(rrij)
1423 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1424 fac=r_shift_inv**expon
1425 e1=fac*fac*aa(itypi,itypj)
1426 e2=fac*bb(itypi,itypj)
1428 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1429 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1430 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1431 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1432 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1433 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1434 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1436 if (bb(itypi,itypj).gt.0) then
1437 evdw_p=evdw_p+evdwij
1439 evdw_m=evdw_m+evdwij
1445 C Calculate the components of the gradient in DC and X
1447 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1452 if (bb(itypi,itypj).gt.0.0d0) then
1454 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1455 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1456 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1457 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1461 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1462 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1463 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1464 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1469 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1470 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1471 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1472 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1477 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1485 gvdwc(j,i)=expon*gvdwc(j,i)
1486 gvdwx(j,i)=expon*gvdwx(j,i)
1491 C-----------------------------------------------------------------------------
1492 subroutine ebp(evdw,evdw_p,evdw_m)
1494 C This subroutine calculates the interaction energy of nonbonded side chains
1495 C assuming the Berne-Pechukas potential of interaction.
1497 implicit real*8 (a-h,o-z)
1498 include 'DIMENSIONS'
1499 include 'COMMON.GEO'
1500 include 'COMMON.VAR'
1501 include 'COMMON.LOCAL'
1502 include 'COMMON.CHAIN'
1503 include 'COMMON.DERIV'
1504 include 'COMMON.NAMES'
1505 include 'COMMON.INTERACT'
1506 include 'COMMON.IOUNITS'
1507 include 'COMMON.CALC'
1508 common /srutu/ icall
1509 c double precision rrsave(maxdim)
1512 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1514 c if (icall.eq.0) then
1520 do i=iatsc_s,iatsc_e
1526 dxi=dc_norm(1,nres+i)
1527 dyi=dc_norm(2,nres+i)
1528 dzi=dc_norm(3,nres+i)
1529 c dsci_inv=dsc_inv(itypi)
1530 dsci_inv=vbld_inv(i+nres)
1532 C Calculate SC interaction energy.
1534 do iint=1,nint_gr(i)
1535 do j=istart(i,iint),iend(i,iint)
1538 c dscj_inv=dsc_inv(itypj)
1539 dscj_inv=vbld_inv(j+nres)
1540 chi1=chi(itypi,itypj)
1541 chi2=chi(itypj,itypi)
1548 alf12=0.5D0*(alf1+alf2)
1549 C For diagnostics only!!!
1562 dxj=dc_norm(1,nres+j)
1563 dyj=dc_norm(2,nres+j)
1564 dzj=dc_norm(3,nres+j)
1565 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1566 cd if (icall.eq.0) then
1572 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1574 C Calculate whole angle-dependent part of epsilon and contributions
1575 C to its derivatives
1576 fac=(rrij*sigsq)**expon2
1577 e1=fac*fac*aa(itypi,itypj)
1578 e2=fac*bb(itypi,itypj)
1579 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1580 eps2der=evdwij*eps3rt
1581 eps3der=evdwij*eps2rt
1582 evdwij=evdwij*eps2rt*eps3rt
1584 if (bb(itypi,itypj).gt.0) then
1585 evdw_p=evdw_p+evdwij
1587 evdw_m=evdw_m+evdwij
1593 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1594 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1595 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1596 cd & restyp(itypi),i,restyp(itypj),j,
1597 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1598 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1599 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1602 C Calculate gradient components.
1603 e1=e1*eps1*eps2rt**2*eps3rt**2
1604 fac=-expon*(e1+evdwij)
1607 C Calculate radial part of the gradient
1611 C Calculate the angular part of the gradient and sum add the contributions
1612 C to the appropriate components of the Cartesian gradient.
1614 if (bb(itypi,itypj).gt.0) then
1628 C-----------------------------------------------------------------------------
1629 subroutine egb(evdw,evdw_p,evdw_m)
1631 C This subroutine calculates the interaction energy of nonbonded side chains
1632 C assuming the Gay-Berne potential of interaction.
1634 implicit real*8 (a-h,o-z)
1635 include 'DIMENSIONS'
1636 include 'COMMON.GEO'
1637 include 'COMMON.VAR'
1638 include 'COMMON.LOCAL'
1639 include 'COMMON.CHAIN'
1640 include 'COMMON.DERIV'
1641 include 'COMMON.NAMES'
1642 include 'COMMON.INTERACT'
1643 include 'COMMON.IOUNITS'
1644 include 'COMMON.CALC'
1645 include 'COMMON.CONTROL'
1646 include 'COMMON.SBRIDGE'
1649 ccccc energy_dec=.false.
1650 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1655 c if (icall.eq.0) lprn=.false.
1657 do i=iatsc_s,iatsc_e
1663 dxi=dc_norm(1,nres+i)
1664 dyi=dc_norm(2,nres+i)
1665 dzi=dc_norm(3,nres+i)
1666 c dsci_inv=dsc_inv(itypi)
1667 dsci_inv=vbld_inv(i+nres)
1668 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1669 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1671 C Calculate SC interaction energy.
1673 do iint=1,nint_gr(i)
1674 do j=istart(i,iint),iend(i,iint)
1675 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1676 call dyn_ssbond_ene(i,j,evdwij)
1678 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
1679 & 'evdw',i,j,evdwij,' ss'
1683 c dscj_inv=dsc_inv(itypj)
1684 dscj_inv=vbld_inv(j+nres)
1685 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1686 c & 1.0d0/vbld(j+nres)
1687 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1688 sig0ij=sigma(itypi,itypj)
1689 chi1=chi(itypi,itypj)
1690 chi2=chi(itypj,itypi)
1697 alf12=0.5D0*(alf1+alf2)
1698 C For diagnostics only!!!
1711 dxj=dc_norm(1,nres+j)
1712 dyj=dc_norm(2,nres+j)
1713 dzj=dc_norm(3,nres+j)
1714 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1715 c write (iout,*) "j",j," dc_norm",
1716 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1717 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1719 C Calculate angle-dependent terms of energy and contributions to their
1723 sig=sig0ij*dsqrt(sigsq)
1724 rij_shift=1.0D0/rij-sig+sig0ij
1725 c for diagnostics; uncomment
1726 c rij_shift=1.2*sig0ij
1727 C I hate to put IF's in the loops, but here don't have another choice!!!!
1728 if (rij_shift.le.0.0D0) then
1730 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1731 cd & restyp(itypi),i,restyp(itypj),j,
1732 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1736 c---------------------------------------------------------------
1737 rij_shift=1.0D0/rij_shift
1738 fac=rij_shift**expon
1739 e1=fac*fac*aa(itypi,itypj)
1740 e2=fac*bb(itypi,itypj)
1741 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1742 eps2der=evdwij*eps3rt
1743 eps3der=evdwij*eps2rt
1744 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1745 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1746 evdwij=evdwij*eps2rt*eps3rt
1748 if (bb(itypi,itypj).gt.0) then
1749 evdw_p=evdw_p+evdwij
1751 evdw_m=evdw_m+evdwij
1757 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1758 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1759 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1760 & restyp(itypi),i,restyp(itypj),j,
1761 & epsi,sigm,chi1,chi2,chip1,chip2,
1762 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1763 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1767 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1770 C Calculate gradient components.
1771 e1=e1*eps1*eps2rt**2*eps3rt**2
1772 fac=-expon*(e1+evdwij)*rij_shift
1776 C Calculate the radial part of the gradient
1780 C Calculate angular part of the gradient.
1782 if (bb(itypi,itypj).gt.0) then
1794 c write (iout,*) "Number of loop steps in EGB:",ind
1795 cccc energy_dec=.false.
1798 C-----------------------------------------------------------------------------
1799 subroutine egbv(evdw,evdw_p,evdw_m)
1801 C This subroutine calculates the interaction energy of nonbonded side chains
1802 C assuming the Gay-Berne-Vorobjev potential of interaction.
1804 implicit real*8 (a-h,o-z)
1805 include 'DIMENSIONS'
1806 include 'COMMON.GEO'
1807 include 'COMMON.VAR'
1808 include 'COMMON.LOCAL'
1809 include 'COMMON.CHAIN'
1810 include 'COMMON.DERIV'
1811 include 'COMMON.NAMES'
1812 include 'COMMON.INTERACT'
1813 include 'COMMON.IOUNITS'
1814 include 'COMMON.CALC'
1815 common /srutu/ icall
1818 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1821 c if (icall.eq.0) lprn=.true.
1823 do i=iatsc_s,iatsc_e
1829 dxi=dc_norm(1,nres+i)
1830 dyi=dc_norm(2,nres+i)
1831 dzi=dc_norm(3,nres+i)
1832 c dsci_inv=dsc_inv(itypi)
1833 dsci_inv=vbld_inv(i+nres)
1835 C Calculate SC interaction energy.
1837 do iint=1,nint_gr(i)
1838 do j=istart(i,iint),iend(i,iint)
1841 c dscj_inv=dsc_inv(itypj)
1842 dscj_inv=vbld_inv(j+nres)
1843 sig0ij=sigma(itypi,itypj)
1844 r0ij=r0(itypi,itypj)
1845 chi1=chi(itypi,itypj)
1846 chi2=chi(itypj,itypi)
1853 alf12=0.5D0*(alf1+alf2)
1854 C For diagnostics only!!!
1867 dxj=dc_norm(1,nres+j)
1868 dyj=dc_norm(2,nres+j)
1869 dzj=dc_norm(3,nres+j)
1870 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1872 C Calculate angle-dependent terms of energy and contributions to their
1876 sig=sig0ij*dsqrt(sigsq)
1877 rij_shift=1.0D0/rij-sig+r0ij
1878 C I hate to put IF's in the loops, but here don't have another choice!!!!
1879 if (rij_shift.le.0.0D0) then
1884 c---------------------------------------------------------------
1885 rij_shift=1.0D0/rij_shift
1886 fac=rij_shift**expon
1887 e1=fac*fac*aa(itypi,itypj)
1888 e2=fac*bb(itypi,itypj)
1889 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1890 eps2der=evdwij*eps3rt
1891 eps3der=evdwij*eps2rt
1892 fac_augm=rrij**expon
1893 e_augm=augm(itypi,itypj)*fac_augm
1894 evdwij=evdwij*eps2rt*eps3rt
1896 if (bb(itypi,itypj).gt.0) then
1897 evdw_p=evdw_p+evdwij+e_augm
1899 evdw_m=evdw_m+evdwij+e_augm
1902 evdw=evdw+evdwij+e_augm
1905 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1906 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1907 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1908 & restyp(itypi),i,restyp(itypj),j,
1909 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1910 & chi1,chi2,chip1,chip2,
1911 & eps1,eps2rt**2,eps3rt**2,
1912 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1915 C Calculate gradient components.
1916 e1=e1*eps1*eps2rt**2*eps3rt**2
1917 fac=-expon*(e1+evdwij)*rij_shift
1919 fac=rij*fac-2*expon*rrij*e_augm
1920 C Calculate the radial part of the gradient
1924 C Calculate angular part of the gradient.
1926 if (bb(itypi,itypj).gt.0) then
1938 C-----------------------------------------------------------------------------
1939 subroutine sc_angular
1940 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1941 C om12. Called by ebp, egb, and egbv.
1943 include 'COMMON.CALC'
1944 include 'COMMON.IOUNITS'
1948 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1949 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1950 om12=dxi*dxj+dyi*dyj+dzi*dzj
1952 C Calculate eps1(om12) and its derivative in om12
1953 faceps1=1.0D0-om12*chiom12
1954 faceps1_inv=1.0D0/faceps1
1955 eps1=dsqrt(faceps1_inv)
1956 C Following variable is eps1*deps1/dom12
1957 eps1_om12=faceps1_inv*chiom12
1962 c write (iout,*) "om12",om12," eps1",eps1
1963 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1968 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1969 sigsq=1.0D0-facsig*faceps1_inv
1970 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1971 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1972 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1978 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1979 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1981 C Calculate eps2 and its derivatives in om1, om2, and om12.
1984 chipom12=chip12*om12
1985 facp=1.0D0-om12*chipom12
1987 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1988 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1989 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1990 C Following variable is the square root of eps2
1991 eps2rt=1.0D0-facp1*facp_inv
1992 C Following three variables are the derivatives of the square root of eps
1993 C in om1, om2, and om12.
1994 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1995 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1996 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1997 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1998 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1999 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
2000 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
2001 c & " eps2rt_om12",eps2rt_om12
2002 C Calculate whole angle-dependent part of epsilon and contributions
2003 C to its derivatives
2007 C----------------------------------------------------------------------------
2008 subroutine sc_grad_T
2009 implicit real*8 (a-h,o-z)
2010 include 'DIMENSIONS'
2011 include 'COMMON.CHAIN'
2012 include 'COMMON.DERIV'
2013 include 'COMMON.CALC'
2014 include 'COMMON.IOUNITS'
2015 double precision dcosom1(3),dcosom2(3)
2016 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2017 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2018 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2019 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2023 c eom12=evdwij*eps1_om12
2025 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2026 c & " sigder",sigder
2027 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2028 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2030 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2031 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2034 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2036 c write (iout,*) "gg",(gg(k),k=1,3)
2038 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
2039 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2040 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2041 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
2042 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2043 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2044 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2045 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2046 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2047 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2050 C Calculate the components of the gradient in DC and X
2054 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2058 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
2059 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
2064 C----------------------------------------------------------------------------
2066 implicit real*8 (a-h,o-z)
2067 include 'DIMENSIONS'
2068 include 'COMMON.CHAIN'
2069 include 'COMMON.DERIV'
2070 include 'COMMON.CALC'
2071 include 'COMMON.IOUNITS'
2072 double precision dcosom1(3),dcosom2(3)
2073 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2074 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2075 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2076 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2080 c eom12=evdwij*eps1_om12
2082 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2083 c & " sigder",sigder
2084 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2085 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2087 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2088 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2091 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2093 c write (iout,*) "gg",(gg(k),k=1,3)
2095 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2096 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2097 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2098 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2099 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2100 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2101 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2102 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2103 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2104 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2107 C Calculate the components of the gradient in DC and X
2111 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2115 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2116 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2120 C-----------------------------------------------------------------------
2121 subroutine e_softsphere(evdw)
2123 C This subroutine calculates the interaction energy of nonbonded side chains
2124 C assuming the LJ potential of interaction.
2126 implicit real*8 (a-h,o-z)
2127 include 'DIMENSIONS'
2128 parameter (accur=1.0d-10)
2129 include 'COMMON.GEO'
2130 include 'COMMON.VAR'
2131 include 'COMMON.LOCAL'
2132 include 'COMMON.CHAIN'
2133 include 'COMMON.DERIV'
2134 include 'COMMON.INTERACT'
2135 include 'COMMON.TORSION'
2136 include 'COMMON.SBRIDGE'
2137 include 'COMMON.NAMES'
2138 include 'COMMON.IOUNITS'
2139 include 'COMMON.CONTACTS'
2141 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2143 do i=iatsc_s,iatsc_e
2150 C Calculate SC interaction energy.
2152 do iint=1,nint_gr(i)
2153 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2154 cd & 'iend=',iend(i,iint)
2155 do j=istart(i,iint),iend(i,iint)
2160 rij=xj*xj+yj*yj+zj*zj
2161 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2162 r0ij=r0(itypi,itypj)
2164 c print *,i,j,r0ij,dsqrt(rij)
2165 if (rij.lt.r0ijsq) then
2166 evdwij=0.25d0*(rij-r0ijsq)**2
2174 C Calculate the components of the gradient in DC and X
2180 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2181 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2182 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2183 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2187 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2195 C--------------------------------------------------------------------------
2196 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2199 C Soft-sphere potential of p-p interaction
2201 implicit real*8 (a-h,o-z)
2202 include 'DIMENSIONS'
2203 include 'COMMON.CONTROL'
2204 include 'COMMON.IOUNITS'
2205 include 'COMMON.GEO'
2206 include 'COMMON.VAR'
2207 include 'COMMON.LOCAL'
2208 include 'COMMON.CHAIN'
2209 include 'COMMON.DERIV'
2210 include 'COMMON.INTERACT'
2211 include 'COMMON.CONTACTS'
2212 include 'COMMON.TORSION'
2213 include 'COMMON.VECTORS'
2214 include 'COMMON.FFIELD'
2216 cd write(iout,*) 'In EELEC_soft_sphere'
2223 do i=iatel_s,iatel_e
2227 xmedi=c(1,i)+0.5d0*dxi
2228 ymedi=c(2,i)+0.5d0*dyi
2229 zmedi=c(3,i)+0.5d0*dzi
2231 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2232 do j=ielstart(i),ielend(i)
2236 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2237 r0ij=rpp(iteli,itelj)
2242 xj=c(1,j)+0.5D0*dxj-xmedi
2243 yj=c(2,j)+0.5D0*dyj-ymedi
2244 zj=c(3,j)+0.5D0*dzj-zmedi
2245 rij=xj*xj+yj*yj+zj*zj
2246 if (rij.lt.r0ijsq) then
2247 evdw1ij=0.25d0*(rij-r0ijsq)**2
2255 C Calculate contributions to the Cartesian gradient.
2261 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2262 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2265 * Loop over residues i+1 thru j-1.
2269 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2274 cgrad do i=nnt,nct-1
2276 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2278 cgrad do j=i+1,nct-1
2280 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2286 c------------------------------------------------------------------------------
2287 subroutine vec_and_deriv
2288 implicit real*8 (a-h,o-z)
2289 include 'DIMENSIONS'
2293 include 'COMMON.IOUNITS'
2294 include 'COMMON.GEO'
2295 include 'COMMON.VAR'
2296 include 'COMMON.LOCAL'
2297 include 'COMMON.CHAIN'
2298 include 'COMMON.VECTORS'
2299 include 'COMMON.SETUP'
2300 include 'COMMON.TIME1'
2301 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2302 C Compute the local reference systems. For reference system (i), the
2303 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2304 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2306 do i=ivec_start,ivec_end
2310 if (i.eq.nres-1) then
2311 C Case of the last full residue
2312 C Compute the Z-axis
2313 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2314 costh=dcos(pi-theta(nres))
2315 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2319 C Compute the derivatives of uz
2321 uzder(2,1,1)=-dc_norm(3,i-1)
2322 uzder(3,1,1)= dc_norm(2,i-1)
2323 uzder(1,2,1)= dc_norm(3,i-1)
2325 uzder(3,2,1)=-dc_norm(1,i-1)
2326 uzder(1,3,1)=-dc_norm(2,i-1)
2327 uzder(2,3,1)= dc_norm(1,i-1)
2330 uzder(2,1,2)= dc_norm(3,i)
2331 uzder(3,1,2)=-dc_norm(2,i)
2332 uzder(1,2,2)=-dc_norm(3,i)
2334 uzder(3,2,2)= dc_norm(1,i)
2335 uzder(1,3,2)= dc_norm(2,i)
2336 uzder(2,3,2)=-dc_norm(1,i)
2338 C Compute the Y-axis
2341 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2343 C Compute the derivatives of uy
2346 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2347 & -dc_norm(k,i)*dc_norm(j,i-1)
2348 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2350 uyder(j,j,1)=uyder(j,j,1)-costh
2351 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2356 uygrad(l,k,j,i)=uyder(l,k,j)
2357 uzgrad(l,k,j,i)=uzder(l,k,j)
2361 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2362 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2363 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2364 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2367 C Compute the Z-axis
2368 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2369 costh=dcos(pi-theta(i+2))
2370 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2374 C Compute the derivatives of uz
2376 uzder(2,1,1)=-dc_norm(3,i+1)
2377 uzder(3,1,1)= dc_norm(2,i+1)
2378 uzder(1,2,1)= dc_norm(3,i+1)
2380 uzder(3,2,1)=-dc_norm(1,i+1)
2381 uzder(1,3,1)=-dc_norm(2,i+1)
2382 uzder(2,3,1)= dc_norm(1,i+1)
2385 uzder(2,1,2)= dc_norm(3,i)
2386 uzder(3,1,2)=-dc_norm(2,i)
2387 uzder(1,2,2)=-dc_norm(3,i)
2389 uzder(3,2,2)= dc_norm(1,i)
2390 uzder(1,3,2)= dc_norm(2,i)
2391 uzder(2,3,2)=-dc_norm(1,i)
2393 C Compute the Y-axis
2396 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2398 C Compute the derivatives of uy
2401 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2402 & -dc_norm(k,i)*dc_norm(j,i+1)
2403 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2405 uyder(j,j,1)=uyder(j,j,1)-costh
2406 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2411 uygrad(l,k,j,i)=uyder(l,k,j)
2412 uzgrad(l,k,j,i)=uzder(l,k,j)
2416 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2417 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2418 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2419 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2423 vbld_inv_temp(1)=vbld_inv(i+1)
2424 if (i.lt.nres-1) then
2425 vbld_inv_temp(2)=vbld_inv(i+2)
2427 vbld_inv_temp(2)=vbld_inv(i)
2432 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2433 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2438 #if defined(PARVEC) && defined(MPI)
2439 if (nfgtasks1.gt.1) then
2441 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2442 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2443 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2444 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2445 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2447 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2448 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2450 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2451 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2452 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2453 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2454 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2455 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2456 time_gather=time_gather+MPI_Wtime()-time00
2458 c if (fg_rank.eq.0) then
2459 c write (iout,*) "Arrays UY and UZ"
2461 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2468 C-----------------------------------------------------------------------------
2469 subroutine check_vecgrad
2470 implicit real*8 (a-h,o-z)
2471 include 'DIMENSIONS'
2472 include 'COMMON.IOUNITS'
2473 include 'COMMON.GEO'
2474 include 'COMMON.VAR'
2475 include 'COMMON.LOCAL'
2476 include 'COMMON.CHAIN'
2477 include 'COMMON.VECTORS'
2478 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2479 dimension uyt(3,maxres),uzt(3,maxres)
2480 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2481 double precision delta /1.0d-7/
2484 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2485 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2486 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2487 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2488 cd & (dc_norm(if90,i),if90=1,3)
2489 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2490 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2491 cd write(iout,'(a)')
2497 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2498 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2511 cd write (iout,*) 'i=',i
2513 erij(k)=dc_norm(k,i)
2517 dc_norm(k,i)=erij(k)
2519 dc_norm(j,i)=dc_norm(j,i)+delta
2520 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2522 c dc_norm(k,i)=dc_norm(k,i)/fac
2524 c write (iout,*) (dc_norm(k,i),k=1,3)
2525 c write (iout,*) (erij(k),k=1,3)
2528 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2529 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2530 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2531 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2533 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2534 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2535 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2538 dc_norm(k,i)=erij(k)
2541 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2542 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2543 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2544 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2545 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2546 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2547 cd write (iout,'(a)')
2552 C--------------------------------------------------------------------------
2553 subroutine set_matrices
2554 implicit real*8 (a-h,o-z)
2555 include 'DIMENSIONS'
2558 include "COMMON.SETUP"
2560 integer status(MPI_STATUS_SIZE)
2562 include 'COMMON.IOUNITS'
2563 include 'COMMON.GEO'
2564 include 'COMMON.VAR'
2565 include 'COMMON.LOCAL'
2566 include 'COMMON.CHAIN'
2567 include 'COMMON.DERIV'
2568 include 'COMMON.INTERACT'
2569 include 'COMMON.CONTACTS'
2570 include 'COMMON.TORSION'
2571 include 'COMMON.VECTORS'
2572 include 'COMMON.FFIELD'
2573 double precision auxvec(2),auxmat(2,2)
2575 C Compute the virtual-bond-torsional-angle dependent quantities needed
2576 C to calculate the el-loc multibody terms of various order.
2579 do i=ivec_start+2,ivec_end+2
2583 if (i .lt. nres+1) then
2620 if (i .gt. 3 .and. i .lt. nres+1) then
2621 obrot_der(1,i-2)=-sin1
2622 obrot_der(2,i-2)= cos1
2623 Ugder(1,1,i-2)= sin1
2624 Ugder(1,2,i-2)=-cos1
2625 Ugder(2,1,i-2)=-cos1
2626 Ugder(2,2,i-2)=-sin1
2629 obrot2_der(1,i-2)=-dwasin2
2630 obrot2_der(2,i-2)= dwacos2
2631 Ug2der(1,1,i-2)= dwasin2
2632 Ug2der(1,2,i-2)=-dwacos2
2633 Ug2der(2,1,i-2)=-dwacos2
2634 Ug2der(2,2,i-2)=-dwasin2
2636 obrot_der(1,i-2)=0.0d0
2637 obrot_der(2,i-2)=0.0d0
2638 Ugder(1,1,i-2)=0.0d0
2639 Ugder(1,2,i-2)=0.0d0
2640 Ugder(2,1,i-2)=0.0d0
2641 Ugder(2,2,i-2)=0.0d0
2642 obrot2_der(1,i-2)=0.0d0
2643 obrot2_der(2,i-2)=0.0d0
2644 Ug2der(1,1,i-2)=0.0d0
2645 Ug2der(1,2,i-2)=0.0d0
2646 Ug2der(2,1,i-2)=0.0d0
2647 Ug2der(2,2,i-2)=0.0d0
2649 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2650 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2651 iti = itortyp(itype(i-2))
2655 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2656 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2657 iti1 = itortyp(itype(i-1))
2661 cd write (iout,*) '*******i',i,' iti1',iti
2662 cd write (iout,*) 'b1',b1(:,iti)
2663 cd write (iout,*) 'b2',b2(:,iti)
2664 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2665 c if (i .gt. iatel_s+2) then
2666 if (i .gt. nnt+2) then
2667 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2668 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2669 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2671 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2672 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2673 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2674 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2675 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2686 DtUg2(l,k,i-2)=0.0d0
2690 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2691 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2693 muder(k,i-2)=Ub2der(k,i-2)
2695 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2696 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2697 iti1 = itortyp(itype(i-1))
2702 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2704 cd write (iout,*) 'mu ',mu(:,i-2)
2705 cd write (iout,*) 'mu1',mu1(:,i-2)
2706 cd write (iout,*) 'mu2',mu2(:,i-2)
2707 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2709 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2710 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2711 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2712 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2713 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2714 C Vectors and matrices dependent on a single virtual-bond dihedral.
2715 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2716 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2717 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2718 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2719 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2720 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2721 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2722 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2723 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2726 C Matrices dependent on two consecutive virtual-bond dihedrals.
2727 C The order of matrices is from left to right.
2728 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2730 c do i=max0(ivec_start,2),ivec_end
2732 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2733 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2734 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2735 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2736 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2737 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2738 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2739 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2742 #if defined(MPI) && defined(PARMAT)
2744 c if (fg_rank.eq.0) then
2745 write (iout,*) "Arrays UG and UGDER before GATHER"
2747 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2748 & ((ug(l,k,i),l=1,2),k=1,2),
2749 & ((ugder(l,k,i),l=1,2),k=1,2)
2751 write (iout,*) "Arrays UG2 and UG2DER"
2753 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2754 & ((ug2(l,k,i),l=1,2),k=1,2),
2755 & ((ug2der(l,k,i),l=1,2),k=1,2)
2757 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2759 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2760 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2761 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2763 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2765 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2766 & costab(i),sintab(i),costab2(i),sintab2(i)
2768 write (iout,*) "Array MUDER"
2770 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2774 if (nfgtasks.gt.1) then
2776 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2777 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2778 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2780 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2781 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2783 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2784 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2786 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2787 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2789 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2790 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2792 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2793 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2795 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2796 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2798 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2799 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2800 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2801 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2802 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2803 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2804 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2805 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2806 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2807 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2808 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2809 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2810 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2812 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2813 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2815 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2816 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2818 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2819 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2821 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2822 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2824 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2825 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2827 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2828 & ivec_count(fg_rank1),
2829 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2831 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2832 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2834 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2835 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2837 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2838 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2840 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2841 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2843 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2844 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2846 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2847 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2849 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2850 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2852 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2853 & ivec_count(fg_rank1),
2854 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2856 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2857 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2859 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2860 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2862 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2863 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2865 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2866 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2868 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2869 & ivec_count(fg_rank1),
2870 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2872 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2873 & ivec_count(fg_rank1),
2874 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2876 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2877 & ivec_count(fg_rank1),
2878 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2879 & MPI_MAT2,FG_COMM1,IERR)
2880 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2881 & ivec_count(fg_rank1),
2882 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2883 & MPI_MAT2,FG_COMM1,IERR)
2886 c Passes matrix info through the ring
2889 if (irecv.lt.0) irecv=nfgtasks1-1
2892 if (inext.ge.nfgtasks1) inext=0
2894 c write (iout,*) "isend",isend," irecv",irecv
2896 lensend=lentyp(isend)
2897 lenrecv=lentyp(irecv)
2898 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2899 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2900 c & MPI_ROTAT1(lensend),inext,2200+isend,
2901 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2902 c & iprev,2200+irecv,FG_COMM,status,IERR)
2903 c write (iout,*) "Gather ROTAT1"
2905 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2906 c & MPI_ROTAT2(lensend),inext,3300+isend,
2907 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2908 c & iprev,3300+irecv,FG_COMM,status,IERR)
2909 c write (iout,*) "Gather ROTAT2"
2911 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2912 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2913 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2914 & iprev,4400+irecv,FG_COMM,status,IERR)
2915 c write (iout,*) "Gather ROTAT_OLD"
2917 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2918 & MPI_PRECOMP11(lensend),inext,5500+isend,
2919 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2920 & iprev,5500+irecv,FG_COMM,status,IERR)
2921 c write (iout,*) "Gather PRECOMP11"
2923 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2924 & MPI_PRECOMP12(lensend),inext,6600+isend,
2925 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2926 & iprev,6600+irecv,FG_COMM,status,IERR)
2927 c write (iout,*) "Gather PRECOMP12"
2929 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2931 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2932 & MPI_ROTAT2(lensend),inext,7700+isend,
2933 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2934 & iprev,7700+irecv,FG_COMM,status,IERR)
2935 c write (iout,*) "Gather PRECOMP21"
2937 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2938 & MPI_PRECOMP22(lensend),inext,8800+isend,
2939 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2940 & iprev,8800+irecv,FG_COMM,status,IERR)
2941 c write (iout,*) "Gather PRECOMP22"
2943 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2944 & MPI_PRECOMP23(lensend),inext,9900+isend,
2945 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2946 & MPI_PRECOMP23(lenrecv),
2947 & iprev,9900+irecv,FG_COMM,status,IERR)
2948 c write (iout,*) "Gather PRECOMP23"
2953 if (irecv.lt.0) irecv=nfgtasks1-1
2956 time_gather=time_gather+MPI_Wtime()-time00
2959 c if (fg_rank.eq.0) then
2960 write (iout,*) "Arrays UG and UGDER"
2962 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2963 & ((ug(l,k,i),l=1,2),k=1,2),
2964 & ((ugder(l,k,i),l=1,2),k=1,2)
2966 write (iout,*) "Arrays UG2 and UG2DER"
2968 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2969 & ((ug2(l,k,i),l=1,2),k=1,2),
2970 & ((ug2der(l,k,i),l=1,2),k=1,2)
2972 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2974 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2975 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2976 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2978 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2980 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2981 & costab(i),sintab(i),costab2(i),sintab2(i)
2983 write (iout,*) "Array MUDER"
2985 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2991 cd iti = itortyp(itype(i))
2994 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
2995 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
3000 C--------------------------------------------------------------------------
3001 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
3003 C This subroutine calculates the average interaction energy and its gradient
3004 C in the virtual-bond vectors between non-adjacent peptide groups, based on
3005 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
3006 C The potential depends both on the distance of peptide-group centers and on
3007 C the orientation of the CA-CA virtual bonds.
3009 implicit real*8 (a-h,o-z)
3013 include 'DIMENSIONS'
3014 include 'COMMON.CONTROL'
3015 include 'COMMON.SETUP'
3016 include 'COMMON.IOUNITS'
3017 include 'COMMON.GEO'
3018 include 'COMMON.VAR'
3019 include 'COMMON.LOCAL'
3020 include 'COMMON.CHAIN'
3021 include 'COMMON.DERIV'
3022 include 'COMMON.INTERACT'
3023 include 'COMMON.CONTACTS'
3024 include 'COMMON.TORSION'
3025 include 'COMMON.VECTORS'
3026 include 'COMMON.FFIELD'
3027 include 'COMMON.TIME1'
3028 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3029 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3030 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3031 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3032 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3033 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3035 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3037 double precision scal_el /1.0d0/
3039 double precision scal_el /0.5d0/
3042 C 13-go grudnia roku pamietnego...
3043 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3044 & 0.0d0,1.0d0,0.0d0,
3045 & 0.0d0,0.0d0,1.0d0/
3046 cd write(iout,*) 'In EELEC'
3048 cd write(iout,*) 'Type',i
3049 cd write(iout,*) 'B1',B1(:,i)
3050 cd write(iout,*) 'B2',B2(:,i)
3051 cd write(iout,*) 'CC',CC(:,:,i)
3052 cd write(iout,*) 'DD',DD(:,:,i)
3053 cd write(iout,*) 'EE',EE(:,:,i)
3055 cd call check_vecgrad
3057 if (icheckgrad.eq.1) then
3059 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
3061 dc_norm(k,i)=dc(k,i)*fac
3063 c write (iout,*) 'i',i,' fac',fac
3066 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3067 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
3068 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
3069 c call vec_and_deriv
3075 time_mat=time_mat+MPI_Wtime()-time01
3079 cd write (iout,*) 'i=',i
3081 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
3084 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
3085 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3098 cd print '(a)','Enter EELEC'
3099 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3101 gel_loc_loc(i)=0.0d0
3106 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3108 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3110 do i=iturn3_start,iturn3_end
3114 dx_normi=dc_norm(1,i)
3115 dy_normi=dc_norm(2,i)
3116 dz_normi=dc_norm(3,i)
3117 xmedi=c(1,i)+0.5d0*dxi
3118 ymedi=c(2,i)+0.5d0*dyi
3119 zmedi=c(3,i)+0.5d0*dzi
3121 call eelecij(i,i+2,ees,evdw1,eel_loc)
3122 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3123 num_cont_hb(i)=num_conti
3125 do i=iturn4_start,iturn4_end
3129 dx_normi=dc_norm(1,i)
3130 dy_normi=dc_norm(2,i)
3131 dz_normi=dc_norm(3,i)
3132 xmedi=c(1,i)+0.5d0*dxi
3133 ymedi=c(2,i)+0.5d0*dyi
3134 zmedi=c(3,i)+0.5d0*dzi
3135 num_conti=num_cont_hb(i)
3136 call eelecij(i,i+3,ees,evdw1,eel_loc)
3137 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3138 num_cont_hb(i)=num_conti
3141 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3143 do i=iatel_s,iatel_e
3147 dx_normi=dc_norm(1,i)
3148 dy_normi=dc_norm(2,i)
3149 dz_normi=dc_norm(3,i)
3150 xmedi=c(1,i)+0.5d0*dxi
3151 ymedi=c(2,i)+0.5d0*dyi
3152 zmedi=c(3,i)+0.5d0*dzi
3153 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3154 num_conti=num_cont_hb(i)
3155 do j=ielstart(i),ielend(i)
3156 call eelecij(i,j,ees,evdw1,eel_loc)
3158 num_cont_hb(i)=num_conti
3160 c write (iout,*) "Number of loop steps in EELEC:",ind
3162 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3163 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3165 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3166 ccc eel_loc=eel_loc+eello_turn3
3167 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3170 C-------------------------------------------------------------------------------
3171 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3172 implicit real*8 (a-h,o-z)
3173 include 'DIMENSIONS'
3177 include 'COMMON.CONTROL'
3178 include 'COMMON.IOUNITS'
3179 include 'COMMON.GEO'
3180 include 'COMMON.VAR'
3181 include 'COMMON.LOCAL'
3182 include 'COMMON.CHAIN'
3183 include 'COMMON.DERIV'
3184 include 'COMMON.INTERACT'
3185 include 'COMMON.CONTACTS'
3186 include 'COMMON.TORSION'
3187 include 'COMMON.VECTORS'
3188 include 'COMMON.FFIELD'
3189 include 'COMMON.TIME1'
3190 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3191 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3192 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3193 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3194 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3195 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3197 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3199 double precision scal_el /1.0d0/
3201 double precision scal_el /0.5d0/
3204 C 13-go grudnia roku pamietnego...
3205 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3206 & 0.0d0,1.0d0,0.0d0,
3207 & 0.0d0,0.0d0,1.0d0/
3208 c time00=MPI_Wtime()
3209 cd write (iout,*) "eelecij",i,j
3213 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3214 aaa=app(iteli,itelj)
3215 bbb=bpp(iteli,itelj)
3216 ael6i=ael6(iteli,itelj)
3217 ael3i=ael3(iteli,itelj)
3221 dx_normj=dc_norm(1,j)
3222 dy_normj=dc_norm(2,j)
3223 dz_normj=dc_norm(3,j)
3224 xj=c(1,j)+0.5D0*dxj-xmedi
3225 yj=c(2,j)+0.5D0*dyj-ymedi
3226 zj=c(3,j)+0.5D0*dzj-zmedi
3227 rij=xj*xj+yj*yj+zj*zj
3233 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3234 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3235 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3236 fac=cosa-3.0D0*cosb*cosg
3238 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3239 if (j.eq.i+2) ev1=scal_el*ev1
3244 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3247 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3248 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3251 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3252 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3253 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3254 cd & xmedi,ymedi,zmedi,xj,yj,zj
3256 if (energy_dec) then
3257 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3258 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3262 C Calculate contributions to the Cartesian gradient.
3265 facvdw=-6*rrmij*(ev1+evdwij)
3266 facel=-3*rrmij*(el1+eesij)
3272 * Radial derivatives. First process both termini of the fragment (i,j)
3278 c ghalf=0.5D0*ggg(k)
3279 c gelc(k,i)=gelc(k,i)+ghalf
3280 c gelc(k,j)=gelc(k,j)+ghalf
3282 c 9/28/08 AL Gradient compotents will be summed only at the end
3284 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3285 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3288 * Loop over residues i+1 thru j-1.
3292 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3299 c ghalf=0.5D0*ggg(k)
3300 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3301 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3303 c 9/28/08 AL Gradient compotents will be summed only at the end
3305 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3306 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3309 * Loop over residues i+1 thru j-1.
3313 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3320 fac=-3*rrmij*(facvdw+facvdw+facel)
3325 * Radial derivatives. First process both termini of the fragment (i,j)
3331 c ghalf=0.5D0*ggg(k)
3332 c gelc(k,i)=gelc(k,i)+ghalf
3333 c gelc(k,j)=gelc(k,j)+ghalf
3335 c 9/28/08 AL Gradient compotents will be summed only at the end
3337 gelc_long(k,j)=gelc(k,j)+ggg(k)
3338 gelc_long(k,i)=gelc(k,i)-ggg(k)
3341 * Loop over residues i+1 thru j-1.
3345 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3348 c 9/28/08 AL Gradient compotents will be summed only at the end
3353 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3354 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3360 ecosa=2.0D0*fac3*fac1+fac4
3363 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3364 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3366 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3367 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3369 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3370 cd & (dcosg(k),k=1,3)
3372 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3375 c ghalf=0.5D0*ggg(k)
3376 c gelc(k,i)=gelc(k,i)+ghalf
3377 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3378 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3379 c gelc(k,j)=gelc(k,j)+ghalf
3380 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3381 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3385 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3390 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3391 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3393 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3394 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3395 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3396 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3398 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3399 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3400 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3402 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3403 C energy of a peptide unit is assumed in the form of a second-order
3404 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3405 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3406 C are computed for EVERY pair of non-contiguous peptide groups.
3408 if (j.lt.nres-1) then
3419 muij(kkk)=mu(k,i)*mu(l,j)
3422 cd write (iout,*) 'EELEC: i',i,' j',j
3423 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3424 cd write(iout,*) 'muij',muij
3425 ury=scalar(uy(1,i),erij)
3426 urz=scalar(uz(1,i),erij)
3427 vry=scalar(uy(1,j),erij)
3428 vrz=scalar(uz(1,j),erij)
3429 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3430 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3431 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3432 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3433 fac=dsqrt(-ael6i)*r3ij
3438 cd write (iout,'(4i5,4f10.5)')
3439 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3440 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3441 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3442 cd & uy(:,j),uz(:,j)
3443 cd write (iout,'(4f10.5)')
3444 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3445 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3446 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3447 cd write (iout,'(9f10.5/)')
3448 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3449 C Derivatives of the elements of A in virtual-bond vectors
3450 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3452 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3453 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3454 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3455 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3456 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3457 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3458 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3459 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3460 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3461 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3462 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3463 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3465 C Compute radial contributions to the gradient
3483 C Add the contributions coming from er
3486 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3487 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3488 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3489 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3492 C Derivatives in DC(i)
3493 cgrad ghalf1=0.5d0*agg(k,1)
3494 cgrad ghalf2=0.5d0*agg(k,2)
3495 cgrad ghalf3=0.5d0*agg(k,3)
3496 cgrad ghalf4=0.5d0*agg(k,4)
3497 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3498 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3499 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3500 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3501 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3502 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3503 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3504 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3505 C Derivatives in DC(i+1)
3506 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3507 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3508 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3509 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3510 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3511 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3512 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3513 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3514 C Derivatives in DC(j)
3515 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3516 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3517 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3518 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3519 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3520 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3521 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3522 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3523 C Derivatives in DC(j+1) or DC(nres-1)
3524 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3525 & -3.0d0*vryg(k,3)*ury)
3526 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3527 & -3.0d0*vrzg(k,3)*ury)
3528 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3529 & -3.0d0*vryg(k,3)*urz)
3530 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3531 & -3.0d0*vrzg(k,3)*urz)
3532 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3534 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3547 aggi(k,l)=-aggi(k,l)
3548 aggi1(k,l)=-aggi1(k,l)
3549 aggj(k,l)=-aggj(k,l)
3550 aggj1(k,l)=-aggj1(k,l)
3553 if (j.lt.nres-1) then
3559 aggi(k,l)=-aggi(k,l)
3560 aggi1(k,l)=-aggi1(k,l)
3561 aggj(k,l)=-aggj(k,l)
3562 aggj1(k,l)=-aggj1(k,l)
3573 aggi(k,l)=-aggi(k,l)
3574 aggi1(k,l)=-aggi1(k,l)
3575 aggj(k,l)=-aggj(k,l)
3576 aggj1(k,l)=-aggj1(k,l)
3581 IF (wel_loc.gt.0.0d0) THEN
3582 C Contribution to the local-electrostatic energy coming from the i-j pair
3583 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3585 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3587 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3588 & 'eelloc',i,j,eel_loc_ij
3590 eel_loc=eel_loc+eel_loc_ij
3591 C Partial derivatives in virtual-bond dihedral angles gamma
3593 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3594 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3595 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3596 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3597 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3598 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3599 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3601 ggg(l)=agg(l,1)*muij(1)+
3602 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3603 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3604 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3605 cgrad ghalf=0.5d0*ggg(l)
3606 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3607 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3611 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3614 C Remaining derivatives of eello
3616 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3617 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3618 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3619 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3620 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3621 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3622 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3623 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3626 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3627 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3628 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3629 & .and. num_conti.le.maxconts) then
3630 c write (iout,*) i,j," entered corr"
3632 C Calculate the contact function. The ith column of the array JCONT will
3633 C contain the numbers of atoms that make contacts with the atom I (of numbers
3634 C greater than I). The arrays FACONT and GACONT will contain the values of
3635 C the contact function and its derivative.
3636 c r0ij=1.02D0*rpp(iteli,itelj)
3637 c r0ij=1.11D0*rpp(iteli,itelj)
3638 r0ij=2.20D0*rpp(iteli,itelj)
3639 c r0ij=1.55D0*rpp(iteli,itelj)
3640 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3641 if (fcont.gt.0.0D0) then
3642 num_conti=num_conti+1
3643 if (num_conti.gt.maxconts) then
3644 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3645 & ' will skip next contacts for this conf.'
3647 jcont_hb(num_conti,i)=j
3648 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3649 cd & " jcont_hb",jcont_hb(num_conti,i)
3650 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3651 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3652 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3654 d_cont(num_conti,i)=rij
3655 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3656 C --- Electrostatic-interaction matrix ---
3657 a_chuj(1,1,num_conti,i)=a22
3658 a_chuj(1,2,num_conti,i)=a23
3659 a_chuj(2,1,num_conti,i)=a32
3660 a_chuj(2,2,num_conti,i)=a33
3661 C --- Gradient of rij
3663 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3670 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3671 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3672 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3673 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3674 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3679 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3680 C Calculate contact energies
3682 wij=cosa-3.0D0*cosb*cosg
3685 c fac3=dsqrt(-ael6i)/r0ij**3
3686 fac3=dsqrt(-ael6i)*r3ij
3687 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3688 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3689 if (ees0tmp.gt.0) then
3690 ees0pij=dsqrt(ees0tmp)
3694 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3695 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3696 if (ees0tmp.gt.0) then
3697 ees0mij=dsqrt(ees0tmp)
3702 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3703 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3704 C Diagnostics. Comment out or remove after debugging!
3705 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3706 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3707 c ees0m(num_conti,i)=0.0D0
3709 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3710 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3711 C Angular derivatives of the contact function
3712 ees0pij1=fac3/ees0pij
3713 ees0mij1=fac3/ees0mij
3714 fac3p=-3.0D0*fac3*rrmij
3715 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3716 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3718 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3719 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3720 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3721 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3722 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3723 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3724 ecosap=ecosa1+ecosa2
3725 ecosbp=ecosb1+ecosb2
3726 ecosgp=ecosg1+ecosg2
3727 ecosam=ecosa1-ecosa2
3728 ecosbm=ecosb1-ecosb2
3729 ecosgm=ecosg1-ecosg2
3738 facont_hb(num_conti,i)=fcont
3739 fprimcont=fprimcont/rij
3740 cd facont_hb(num_conti,i)=1.0D0
3741 C Following line is for diagnostics.
3744 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3745 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3748 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3749 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3751 gggp(1)=gggp(1)+ees0pijp*xj
3752 gggp(2)=gggp(2)+ees0pijp*yj
3753 gggp(3)=gggp(3)+ees0pijp*zj
3754 gggm(1)=gggm(1)+ees0mijp*xj
3755 gggm(2)=gggm(2)+ees0mijp*yj
3756 gggm(3)=gggm(3)+ees0mijp*zj
3757 C Derivatives due to the contact function
3758 gacont_hbr(1,num_conti,i)=fprimcont*xj
3759 gacont_hbr(2,num_conti,i)=fprimcont*yj
3760 gacont_hbr(3,num_conti,i)=fprimcont*zj
3763 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3764 c following the change of gradient-summation algorithm.
3766 cgrad ghalfp=0.5D0*gggp(k)
3767 cgrad ghalfm=0.5D0*gggm(k)
3768 gacontp_hb1(k,num_conti,i)=!ghalfp
3769 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3770 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3771 gacontp_hb2(k,num_conti,i)=!ghalfp
3772 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3773 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3774 gacontp_hb3(k,num_conti,i)=gggp(k)
3775 gacontm_hb1(k,num_conti,i)=!ghalfm
3776 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3777 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3778 gacontm_hb2(k,num_conti,i)=!ghalfm
3779 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3780 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3781 gacontm_hb3(k,num_conti,i)=gggm(k)
3783 C Diagnostics. Comment out or remove after debugging!
3785 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3786 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3787 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3788 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3789 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3790 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3793 endif ! num_conti.le.maxconts
3796 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3799 ghalf=0.5d0*agg(l,k)
3800 aggi(l,k)=aggi(l,k)+ghalf
3801 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3802 aggj(l,k)=aggj(l,k)+ghalf
3805 if (j.eq.nres-1 .and. i.lt.j-2) then
3808 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3813 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3816 C-----------------------------------------------------------------------------
3817 subroutine eturn3(i,eello_turn3)
3818 C Third- and fourth-order contributions from turns
3819 implicit real*8 (a-h,o-z)
3820 include 'DIMENSIONS'
3821 include 'COMMON.IOUNITS'
3822 include 'COMMON.GEO'
3823 include 'COMMON.VAR'
3824 include 'COMMON.LOCAL'
3825 include 'COMMON.CHAIN'
3826 include 'COMMON.DERIV'
3827 include 'COMMON.INTERACT'
3828 include 'COMMON.CONTACTS'
3829 include 'COMMON.TORSION'
3830 include 'COMMON.VECTORS'
3831 include 'COMMON.FFIELD'
3832 include 'COMMON.CONTROL'
3834 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3835 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3836 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3837 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3838 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3839 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3840 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3843 c write (iout,*) "eturn3",i,j,j1,j2
3848 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3850 C Third-order contributions
3857 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3858 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3859 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3860 call transpose2(auxmat(1,1),auxmat1(1,1))
3861 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3862 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3863 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3864 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3865 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3866 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3867 cd & ' eello_turn3_num',4*eello_turn3_num
3868 C Derivatives in gamma(i)
3869 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3870 call transpose2(auxmat2(1,1),auxmat3(1,1))
3871 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3872 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3873 C Derivatives in gamma(i+1)
3874 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3875 call transpose2(auxmat2(1,1),auxmat3(1,1))
3876 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3877 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3878 & +0.5d0*(pizda(1,1)+pizda(2,2))
3879 C Cartesian derivatives
3881 c ghalf1=0.5d0*agg(l,1)
3882 c ghalf2=0.5d0*agg(l,2)
3883 c ghalf3=0.5d0*agg(l,3)
3884 c ghalf4=0.5d0*agg(l,4)
3885 a_temp(1,1)=aggi(l,1)!+ghalf1
3886 a_temp(1,2)=aggi(l,2)!+ghalf2
3887 a_temp(2,1)=aggi(l,3)!+ghalf3
3888 a_temp(2,2)=aggi(l,4)!+ghalf4
3889 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3890 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3891 & +0.5d0*(pizda(1,1)+pizda(2,2))
3892 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3893 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3894 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3895 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3896 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3897 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3898 & +0.5d0*(pizda(1,1)+pizda(2,2))
3899 a_temp(1,1)=aggj(l,1)!+ghalf1
3900 a_temp(1,2)=aggj(l,2)!+ghalf2
3901 a_temp(2,1)=aggj(l,3)!+ghalf3
3902 a_temp(2,2)=aggj(l,4)!+ghalf4
3903 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3904 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3905 & +0.5d0*(pizda(1,1)+pizda(2,2))
3906 a_temp(1,1)=aggj1(l,1)
3907 a_temp(1,2)=aggj1(l,2)
3908 a_temp(2,1)=aggj1(l,3)
3909 a_temp(2,2)=aggj1(l,4)
3910 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3911 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3912 & +0.5d0*(pizda(1,1)+pizda(2,2))
3916 C-------------------------------------------------------------------------------
3917 subroutine eturn4(i,eello_turn4)
3918 C Third- and fourth-order contributions from turns
3919 implicit real*8 (a-h,o-z)
3920 include 'DIMENSIONS'
3921 include 'COMMON.IOUNITS'
3922 include 'COMMON.GEO'
3923 include 'COMMON.VAR'
3924 include 'COMMON.LOCAL'
3925 include 'COMMON.CHAIN'
3926 include 'COMMON.DERIV'
3927 include 'COMMON.INTERACT'
3928 include 'COMMON.CONTACTS'
3929 include 'COMMON.TORSION'
3930 include 'COMMON.VECTORS'
3931 include 'COMMON.FFIELD'
3932 include 'COMMON.CONTROL'
3934 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3935 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3936 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3937 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3938 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3939 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3940 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3943 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3945 C Fourth-order contributions
3953 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3954 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3955 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3960 iti1=itortyp(itype(i+1))
3961 iti2=itortyp(itype(i+2))
3962 iti3=itortyp(itype(i+3))
3963 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3964 call transpose2(EUg(1,1,i+1),e1t(1,1))
3965 call transpose2(Eug(1,1,i+2),e2t(1,1))
3966 call transpose2(Eug(1,1,i+3),e3t(1,1))
3967 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3968 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3969 s1=scalar2(b1(1,iti2),auxvec(1))
3970 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3971 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3972 s2=scalar2(b1(1,iti1),auxvec(1))
3973 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3974 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3975 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3976 eello_turn4=eello_turn4-(s1+s2+s3)
3977 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3978 & 'eturn4',i,j,-(s1+s2+s3)
3979 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3980 cd & ' eello_turn4_num',8*eello_turn4_num
3981 C Derivatives in gamma(i)
3982 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
3983 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
3984 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
3985 s1=scalar2(b1(1,iti2),auxvec(1))
3986 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
3987 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3988 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
3989 C Derivatives in gamma(i+1)
3990 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
3991 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
3992 s2=scalar2(b1(1,iti1),auxvec(1))
3993 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
3994 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
3995 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3996 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
3997 C Derivatives in gamma(i+2)
3998 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
3999 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
4000 s1=scalar2(b1(1,iti2),auxvec(1))
4001 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
4002 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
4003 s2=scalar2(b1(1,iti1),auxvec(1))
4004 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
4005 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
4006 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4007 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
4008 C Cartesian derivatives
4009 C Derivatives of this turn contributions in DC(i+2)
4010 if (j.lt.nres-1) then
4012 a_temp(1,1)=agg(l,1)
4013 a_temp(1,2)=agg(l,2)
4014 a_temp(2,1)=agg(l,3)
4015 a_temp(2,2)=agg(l,4)
4016 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4017 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4018 s1=scalar2(b1(1,iti2),auxvec(1))
4019 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4020 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4021 s2=scalar2(b1(1,iti1),auxvec(1))
4022 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4023 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4024 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4026 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
4029 C Remaining derivatives of this turn contribution
4031 a_temp(1,1)=aggi(l,1)
4032 a_temp(1,2)=aggi(l,2)
4033 a_temp(2,1)=aggi(l,3)
4034 a_temp(2,2)=aggi(l,4)
4035 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4036 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4037 s1=scalar2(b1(1,iti2),auxvec(1))
4038 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4039 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4040 s2=scalar2(b1(1,iti1),auxvec(1))
4041 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4042 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4043 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4044 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
4045 a_temp(1,1)=aggi1(l,1)
4046 a_temp(1,2)=aggi1(l,2)
4047 a_temp(2,1)=aggi1(l,3)
4048 a_temp(2,2)=aggi1(l,4)
4049 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4050 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4051 s1=scalar2(b1(1,iti2),auxvec(1))
4052 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4053 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4054 s2=scalar2(b1(1,iti1),auxvec(1))
4055 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4056 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4057 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4058 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
4059 a_temp(1,1)=aggj(l,1)
4060 a_temp(1,2)=aggj(l,2)
4061 a_temp(2,1)=aggj(l,3)
4062 a_temp(2,2)=aggj(l,4)
4063 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4064 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4065 s1=scalar2(b1(1,iti2),auxvec(1))
4066 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4067 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4068 s2=scalar2(b1(1,iti1),auxvec(1))
4069 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4070 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4071 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4072 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
4073 a_temp(1,1)=aggj1(l,1)
4074 a_temp(1,2)=aggj1(l,2)
4075 a_temp(2,1)=aggj1(l,3)
4076 a_temp(2,2)=aggj1(l,4)
4077 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4078 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4079 s1=scalar2(b1(1,iti2),auxvec(1))
4080 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4081 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4082 s2=scalar2(b1(1,iti1),auxvec(1))
4083 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4084 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4085 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4086 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4087 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4091 C-----------------------------------------------------------------------------
4092 subroutine vecpr(u,v,w)
4093 implicit real*8(a-h,o-z)
4094 dimension u(3),v(3),w(3)
4095 w(1)=u(2)*v(3)-u(3)*v(2)
4096 w(2)=-u(1)*v(3)+u(3)*v(1)
4097 w(3)=u(1)*v(2)-u(2)*v(1)
4100 C-----------------------------------------------------------------------------
4101 subroutine unormderiv(u,ugrad,unorm,ungrad)
4102 C This subroutine computes the derivatives of a normalized vector u, given
4103 C the derivatives computed without normalization conditions, ugrad. Returns
4106 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4107 double precision vec(3)
4108 double precision scalar
4110 c write (2,*) 'ugrad',ugrad
4113 vec(i)=scalar(ugrad(1,i),u(1))
4115 c write (2,*) 'vec',vec
4118 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4121 c write (2,*) 'ungrad',ungrad
4124 C-----------------------------------------------------------------------------
4125 subroutine escp_soft_sphere(evdw2,evdw2_14)
4127 C This subroutine calculates the excluded-volume interaction energy between
4128 C peptide-group centers and side chains and its gradient in virtual-bond and
4129 C side-chain vectors.
4131 implicit real*8 (a-h,o-z)
4132 include 'DIMENSIONS'
4133 include 'COMMON.GEO'
4134 include 'COMMON.VAR'
4135 include 'COMMON.LOCAL'
4136 include 'COMMON.CHAIN'
4137 include 'COMMON.DERIV'
4138 include 'COMMON.INTERACT'
4139 include 'COMMON.FFIELD'
4140 include 'COMMON.IOUNITS'
4141 include 'COMMON.CONTROL'
4146 cd print '(a)','Enter ESCP'
4147 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4148 do i=iatscp_s,iatscp_e
4150 xi=0.5D0*(c(1,i)+c(1,i+1))
4151 yi=0.5D0*(c(2,i)+c(2,i+1))
4152 zi=0.5D0*(c(3,i)+c(3,i+1))
4154 do iint=1,nscp_gr(i)
4156 do j=iscpstart(i,iint),iscpend(i,iint)
4158 C Uncomment following three lines for SC-p interactions
4162 C Uncomment following three lines for Ca-p interactions
4166 rij=xj*xj+yj*yj+zj*zj
4169 if (rij.lt.r0ijsq) then
4170 evdwij=0.25d0*(rij-r0ijsq)**2
4178 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4183 cgrad if (j.lt.i) then
4184 cd write (iout,*) 'j<i'
4185 C Uncomment following three lines for SC-p interactions
4187 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4190 cd write (iout,*) 'j>i'
4192 cgrad ggg(k)=-ggg(k)
4193 C Uncomment following line for SC-p interactions
4194 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4198 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4200 cgrad kstart=min0(i+1,j)
4201 cgrad kend=max0(i-1,j-1)
4202 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4203 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4204 cgrad do k=kstart,kend
4206 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4210 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4211 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4219 C-----------------------------------------------------------------------------
4220 subroutine escp(evdw2,evdw2_14)
4222 C This subroutine calculates the excluded-volume interaction energy between
4223 C peptide-group centers and side chains and its gradient in virtual-bond and
4224 C side-chain vectors.
4226 implicit real*8 (a-h,o-z)
4227 include 'DIMENSIONS'
4228 include 'COMMON.GEO'
4229 include 'COMMON.VAR'
4230 include 'COMMON.LOCAL'
4231 include 'COMMON.CHAIN'
4232 include 'COMMON.DERIV'
4233 include 'COMMON.INTERACT'
4234 include 'COMMON.FFIELD'
4235 include 'COMMON.IOUNITS'
4236 include 'COMMON.CONTROL'
4240 cd print '(a)','Enter ESCP'
4241 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4242 do i=iatscp_s,iatscp_e
4244 xi=0.5D0*(c(1,i)+c(1,i+1))
4245 yi=0.5D0*(c(2,i)+c(2,i+1))
4246 zi=0.5D0*(c(3,i)+c(3,i+1))
4248 do iint=1,nscp_gr(i)
4250 do j=iscpstart(i,iint),iscpend(i,iint)
4252 C Uncomment following three lines for SC-p interactions
4256 C Uncomment following three lines for Ca-p interactions
4260 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4262 e1=fac*fac*aad(itypj,iteli)
4263 e2=fac*bad(itypj,iteli)
4264 if (iabs(j-i) .le. 2) then
4267 evdw2_14=evdw2_14+e1+e2
4271 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4272 & 'evdw2',i,j,evdwij
4274 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4276 fac=-(evdwij+e1)*rrij
4280 cgrad if (j.lt.i) then
4281 cd write (iout,*) 'j<i'
4282 C Uncomment following three lines for SC-p interactions
4284 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4287 cd write (iout,*) 'j>i'
4289 cgrad ggg(k)=-ggg(k)
4290 C Uncomment following line for SC-p interactions
4291 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4292 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4296 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4298 cgrad kstart=min0(i+1,j)
4299 cgrad kend=max0(i-1,j-1)
4300 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4301 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4302 cgrad do k=kstart,kend
4304 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4308 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4309 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4317 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4318 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4319 gradx_scp(j,i)=expon*gradx_scp(j,i)
4322 C******************************************************************************
4326 C To save time the factor EXPON has been extracted from ALL components
4327 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4330 C******************************************************************************
4333 C--------------------------------------------------------------------------
4334 subroutine edis(ehpb)
4336 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4338 implicit real*8 (a-h,o-z)
4339 include 'DIMENSIONS'
4340 include 'COMMON.SBRIDGE'
4341 include 'COMMON.CHAIN'
4342 include 'COMMON.DERIV'
4343 include 'COMMON.VAR'
4344 include 'COMMON.INTERACT'
4345 include 'COMMON.IOUNITS'
4348 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4349 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4350 if (link_end.eq.0) return
4351 do i=link_start,link_end
4352 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4353 C CA-CA distance used in regularization of structure.
4356 C iii and jjj point to the residues for which the distance is assigned.
4357 if (ii.gt.nres) then
4364 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4365 c & dhpb(i),dhpb1(i),forcon(i)
4366 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4367 C distance and angle dependent SS bond potential.
4368 cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4369 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4370 if (.not.dyn_ss .and. i.le.nss) then
4371 C 15/02/13 CC dynamic SSbond - additional check
4373 & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4374 call ssbond_ene(iii,jjj,eij)
4377 cd write (iout,*) "eij",eij
4378 else if (ii.gt.nres .and. jj.gt.nres) then
4379 c Restraints from contact prediction
4381 if (dhpb1(i).gt.0.0d0) then
4382 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4383 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4384 c write (iout,*) "beta nmr",
4385 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4389 C Get the force constant corresponding to this distance.
4391 C Calculate the contribution to energy.
4392 ehpb=ehpb+waga*rdis*rdis
4393 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4395 C Evaluate gradient.
4400 ggg(j)=fac*(c(j,jj)-c(j,ii))
4403 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4404 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4407 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4408 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4411 C Calculate the distance between the two points and its difference from the
4414 if (dhpb1(i).gt.0.0d0) then
4415 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4416 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4417 c write (iout,*) "alph nmr",
4418 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4421 C Get the force constant corresponding to this distance.
4423 C Calculate the contribution to energy.
4424 ehpb=ehpb+waga*rdis*rdis
4425 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4427 C Evaluate gradient.
4431 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4432 cd & ' waga=',waga,' fac=',fac
4434 ggg(j)=fac*(c(j,jj)-c(j,ii))
4436 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4437 C If this is a SC-SC distance, we need to calculate the contributions to the
4438 C Cartesian gradient in the SC vectors (ghpbx).
4441 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4442 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4445 cgrad do j=iii,jjj-1
4447 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4451 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4452 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4459 C--------------------------------------------------------------------------
4460 subroutine ssbond_ene(i,j,eij)
4462 C Calculate the distance and angle dependent SS-bond potential energy
4463 C using a free-energy function derived based on RHF/6-31G** ab initio
4464 C calculations of diethyl disulfide.
4466 C A. Liwo and U. Kozlowska, 11/24/03
4468 implicit real*8 (a-h,o-z)
4469 include 'DIMENSIONS'
4470 include 'COMMON.SBRIDGE'
4471 include 'COMMON.CHAIN'
4472 include 'COMMON.DERIV'
4473 include 'COMMON.LOCAL'
4474 include 'COMMON.INTERACT'
4475 include 'COMMON.VAR'
4476 include 'COMMON.IOUNITS'
4477 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4482 dxi=dc_norm(1,nres+i)
4483 dyi=dc_norm(2,nres+i)
4484 dzi=dc_norm(3,nres+i)
4485 c dsci_inv=dsc_inv(itypi)
4486 dsci_inv=vbld_inv(nres+i)
4488 c dscj_inv=dsc_inv(itypj)
4489 dscj_inv=vbld_inv(nres+j)
4493 dxj=dc_norm(1,nres+j)
4494 dyj=dc_norm(2,nres+j)
4495 dzj=dc_norm(3,nres+j)
4496 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4501 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4502 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4503 om12=dxi*dxj+dyi*dyj+dzi*dzj
4505 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4506 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4512 deltat12=om2-om1+2.0d0
4514 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4515 & +akct*deltad*deltat12+ebr
4516 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4517 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4518 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4519 c & " deltat12",deltat12," eij",eij
4520 ed=2*akcm*deltad+akct*deltat12
4522 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4523 eom1=-2*akth*deltat1-pom1-om2*pom2
4524 eom2= 2*akth*deltat2+pom1-om1*pom2
4527 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4528 ghpbx(k,i)=ghpbx(k,i)-ggk
4529 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4530 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4531 ghpbx(k,j)=ghpbx(k,j)+ggk
4532 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4533 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4534 ghpbc(k,i)=ghpbc(k,i)-ggk
4535 ghpbc(k,j)=ghpbc(k,j)+ggk
4538 C Calculate the components of the gradient in DC and X
4542 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4547 C--------------------------------------------------------------------------
4548 subroutine ebond(estr)
4550 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4552 implicit real*8 (a-h,o-z)
4553 include 'DIMENSIONS'
4554 include 'COMMON.LOCAL'
4555 include 'COMMON.GEO'
4556 include 'COMMON.INTERACT'
4557 include 'COMMON.DERIV'
4558 include 'COMMON.VAR'
4559 include 'COMMON.CHAIN'
4560 include 'COMMON.IOUNITS'
4561 include 'COMMON.NAMES'
4562 include 'COMMON.FFIELD'
4563 include 'COMMON.CONTROL'
4564 include 'COMMON.SETUP'
4565 double precision u(3),ud(3)
4567 do i=ibondp_start,ibondp_end
4568 diff = vbld(i)-vbldp0
4569 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4572 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4574 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4578 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4580 do i=ibond_start,ibond_end
4585 diff=vbld(i+nres)-vbldsc0(1,iti)
4586 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4587 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4588 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4590 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4594 diff=vbld(i+nres)-vbldsc0(j,iti)
4595 ud(j)=aksc(j,iti)*diff
4596 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4610 uprod2=uprod2*u(k)*u(k)
4614 usumsqder=usumsqder+ud(j)*uprod2
4616 estr=estr+uprod/usum
4618 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4626 C--------------------------------------------------------------------------
4627 subroutine ebend(etheta)
4629 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4630 C angles gamma and its derivatives in consecutive thetas and gammas.
4632 implicit real*8 (a-h,o-z)
4633 include 'DIMENSIONS'
4634 include 'COMMON.LOCAL'
4635 include 'COMMON.GEO'
4636 include 'COMMON.INTERACT'
4637 include 'COMMON.DERIV'
4638 include 'COMMON.VAR'
4639 include 'COMMON.CHAIN'
4640 include 'COMMON.IOUNITS'
4641 include 'COMMON.NAMES'
4642 include 'COMMON.FFIELD'
4643 include 'COMMON.CONTROL'
4644 common /calcthet/ term1,term2,termm,diffak,ratak,
4645 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4646 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4647 double precision y(2),z(2)
4649 c time11=dexp(-2*time)
4652 c write (*,'(a,i2)') 'EBEND ICG=',icg
4653 do i=ithet_start,ithet_end
4654 C Zero the energy function and its derivative at 0 or pi.
4655 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4660 if (phii.ne.phii) phii=150.0
4673 if (phii1.ne.phii1) phii1=150.0
4685 C Calculate the "mean" value of theta from the part of the distribution
4686 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4687 C In following comments this theta will be referred to as t_c.
4688 thet_pred_mean=0.0d0
4692 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4694 dthett=thet_pred_mean*ssd
4695 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4696 C Derivatives of the "mean" values in gamma1 and gamma2.
4697 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4698 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4699 if (theta(i).gt.pi-delta) then
4700 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4702 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4703 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4704 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4706 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4708 else if (theta(i).lt.delta) then
4709 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4710 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4711 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4713 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4714 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4717 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4720 etheta=etheta+ethetai
4721 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4723 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4724 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4725 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
4727 C Ufff.... We've done all this!!!
4730 C---------------------------------------------------------------------------
4731 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4733 implicit real*8 (a-h,o-z)
4734 include 'DIMENSIONS'
4735 include 'COMMON.LOCAL'
4736 include 'COMMON.IOUNITS'
4737 common /calcthet/ term1,term2,termm,diffak,ratak,
4738 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4739 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4740 C Calculate the contributions to both Gaussian lobes.
4741 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4742 C The "polynomial part" of the "standard deviation" of this part of
4746 sig=sig*thet_pred_mean+polthet(j,it)
4748 C Derivative of the "interior part" of the "standard deviation of the"
4749 C gamma-dependent Gaussian lobe in t_c.
4750 sigtc=3*polthet(3,it)
4752 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4755 C Set the parameters of both Gaussian lobes of the distribution.
4756 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4757 fac=sig*sig+sigc0(it)
4760 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4761 sigsqtc=-4.0D0*sigcsq*sigtc
4762 c print *,i,sig,sigtc,sigsqtc
4763 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4764 sigtc=-sigtc/(fac*fac)
4765 C Following variable is sigma(t_c)**(-2)
4766 sigcsq=sigcsq*sigcsq
4768 sig0inv=1.0D0/sig0i**2
4769 delthec=thetai-thet_pred_mean
4770 delthe0=thetai-theta0i
4771 term1=-0.5D0*sigcsq*delthec*delthec
4772 term2=-0.5D0*sig0inv*delthe0*delthe0
4773 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4774 C NaNs in taking the logarithm. We extract the largest exponent which is added
4775 C to the energy (this being the log of the distribution) at the end of energy
4776 C term evaluation for this virtual-bond angle.
4777 if (term1.gt.term2) then
4779 term2=dexp(term2-termm)
4783 term1=dexp(term1-termm)
4786 C The ratio between the gamma-independent and gamma-dependent lobes of
4787 C the distribution is a Gaussian function of thet_pred_mean too.
4788 diffak=gthet(2,it)-thet_pred_mean
4789 ratak=diffak/gthet(3,it)**2
4790 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4791 C Let's differentiate it in thet_pred_mean NOW.
4793 C Now put together the distribution terms to make complete distribution.
4794 termexp=term1+ak*term2
4795 termpre=sigc+ak*sig0i
4796 C Contribution of the bending energy from this theta is just the -log of
4797 C the sum of the contributions from the two lobes and the pre-exponential
4798 C factor. Simple enough, isn't it?
4799 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4800 C NOW the derivatives!!!
4801 C 6/6/97 Take into account the deformation.
4802 E_theta=(delthec*sigcsq*term1
4803 & +ak*delthe0*sig0inv*term2)/termexp
4804 E_tc=((sigtc+aktc*sig0i)/termpre
4805 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4806 & aktc*term2)/termexp)
4809 c-----------------------------------------------------------------------------
4810 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4811 implicit real*8 (a-h,o-z)
4812 include 'DIMENSIONS'
4813 include 'COMMON.LOCAL'
4814 include 'COMMON.IOUNITS'
4815 common /calcthet/ term1,term2,termm,diffak,ratak,
4816 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4817 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4818 delthec=thetai-thet_pred_mean
4819 delthe0=thetai-theta0i
4820 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4821 t3 = thetai-thet_pred_mean
4825 t14 = t12+t6*sigsqtc
4827 t21 = thetai-theta0i
4833 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4834 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4835 & *(-t12*t9-ak*sig0inv*t27)
4839 C--------------------------------------------------------------------------
4840 subroutine ebend(etheta)
4842 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4843 C angles gamma and its derivatives in consecutive thetas and gammas.
4844 C ab initio-derived potentials from
4845 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4847 implicit real*8 (a-h,o-z)
4848 include 'DIMENSIONS'
4849 include 'COMMON.LOCAL'
4850 include 'COMMON.GEO'
4851 include 'COMMON.INTERACT'
4852 include 'COMMON.DERIV'
4853 include 'COMMON.VAR'
4854 include 'COMMON.CHAIN'
4855 include 'COMMON.IOUNITS'
4856 include 'COMMON.NAMES'
4857 include 'COMMON.FFIELD'
4858 include 'COMMON.CONTROL'
4859 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4860 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4861 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4862 & sinph1ph2(maxdouble,maxdouble)
4863 logical lprn /.false./, lprn1 /.false./
4865 do i=ithet_start,ithet_end
4869 theti2=0.5d0*theta(i)
4870 ityp2=ithetyp(itype(i-1))
4872 coskt(k)=dcos(k*theti2)
4873 sinkt(k)=dsin(k*theti2)
4878 if (phii.ne.phii) phii=150.0
4882 ityp1=ithetyp(itype(i-2))
4884 cosph1(k)=dcos(k*phii)
4885 sinph1(k)=dsin(k*phii)
4898 if (phii1.ne.phii1) phii1=150.0
4903 ityp3=ithetyp(itype(i))
4905 cosph2(k)=dcos(k*phii1)
4906 sinph2(k)=dsin(k*phii1)
4916 ethetai=aa0thet(ityp1,ityp2,ityp3)
4919 ccl=cosph1(l)*cosph2(k-l)
4920 ssl=sinph1(l)*sinph2(k-l)
4921 scl=sinph1(l)*cosph2(k-l)
4922 csl=cosph1(l)*sinph2(k-l)
4923 cosph1ph2(l,k)=ccl-ssl
4924 cosph1ph2(k,l)=ccl+ssl
4925 sinph1ph2(l,k)=scl+csl
4926 sinph1ph2(k,l)=scl-csl
4930 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4931 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4932 write (iout,*) "coskt and sinkt"
4934 write (iout,*) k,coskt(k),sinkt(k)
4938 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4939 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4942 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4943 & " ethetai",ethetai
4946 write (iout,*) "cosph and sinph"
4948 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4950 write (iout,*) "cosph1ph2 and sinph2ph2"
4953 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4954 & sinph1ph2(l,k),sinph1ph2(k,l)
4957 write(iout,*) "ethetai",ethetai
4961 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4962 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4963 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4964 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4965 ethetai=ethetai+sinkt(m)*aux
4966 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4967 dephii=dephii+k*sinkt(m)*(
4968 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4969 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4970 dephii1=dephii1+k*sinkt(m)*(
4971 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4972 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4974 & write (iout,*) "m",m," k",k," bbthet",
4975 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4976 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4977 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4978 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4982 & write(iout,*) "ethetai",ethetai
4986 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4987 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4988 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4989 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4990 ethetai=ethetai+sinkt(m)*aux
4991 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4992 dephii=dephii+l*sinkt(m)*(
4993 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4994 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4995 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4996 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4997 dephii1=dephii1+(k-l)*sinkt(m)*(
4998 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4999 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5000 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
5001 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5003 write (iout,*) "m",m," k",k," l",l," ffthet",
5004 & ffthet(l,k,m,ityp1,ityp2,ityp3),
5005 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
5006 & ggthet(l,k,m,ityp1,ityp2,ityp3),
5007 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5008 write (iout,*) cosph1ph2(l,k)*sinkt(m),
5009 & cosph1ph2(k,l)*sinkt(m),
5010 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
5017 if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
5018 & 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
5019 & phii1*rad2deg,ethetai
5021 etheta=etheta+ethetai
5022 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
5023 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
5024 gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
5030 c-----------------------------------------------------------------------------
5031 subroutine esc(escloc)
5032 C Calculate the local energy of a side chain and its derivatives in the
5033 C corresponding virtual-bond valence angles THETA and the spherical angles
5035 implicit real*8 (a-h,o-z)
5036 include 'DIMENSIONS'
5037 include 'COMMON.GEO'
5038 include 'COMMON.LOCAL'
5039 include 'COMMON.VAR'
5040 include 'COMMON.INTERACT'
5041 include 'COMMON.DERIV'
5042 include 'COMMON.CHAIN'
5043 include 'COMMON.IOUNITS'
5044 include 'COMMON.NAMES'
5045 include 'COMMON.FFIELD'
5046 include 'COMMON.CONTROL'
5047 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
5048 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
5049 common /sccalc/ time11,time12,time112,theti,it,nlobit
5052 c write (iout,'(a)') 'ESC'
5053 do i=loc_start,loc_end
5055 if (it.eq.10) goto 1
5057 c print *,'i=',i,' it=',it,' nlobit=',nlobit
5058 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
5059 theti=theta(i+1)-pipol
5064 if (x(2).gt.pi-delta) then
5068 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5070 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5071 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
5073 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5074 & ddersc0(1),dersc(1))
5075 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
5076 & ddersc0(3),dersc(3))
5078 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5080 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5081 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5082 & dersc0(2),esclocbi,dersc02)
5083 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5085 call splinthet(x(2),0.5d0*delta,ss,ssd)
5090 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5092 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5093 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5095 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5097 c write (iout,*) escloci
5098 else if (x(2).lt.delta) then
5102 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5104 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5105 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5107 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5108 & ddersc0(1),dersc(1))
5109 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5110 & ddersc0(3),dersc(3))
5112 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5114 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5115 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5116 & dersc0(2),esclocbi,dersc02)
5117 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5122 call splinthet(x(2),0.5d0*delta,ss,ssd)
5124 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5126 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5127 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5129 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5130 c write (iout,*) escloci
5132 call enesc(x,escloci,dersc,ddummy,.false.)
5135 escloc=escloc+escloci
5136 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5137 & 'escloc',i,escloci
5138 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5140 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5142 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5143 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5148 C---------------------------------------------------------------------------
5149 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5150 implicit real*8 (a-h,o-z)
5151 include 'DIMENSIONS'
5152 include 'COMMON.GEO'
5153 include 'COMMON.LOCAL'
5154 include 'COMMON.IOUNITS'
5155 common /sccalc/ time11,time12,time112,theti,it,nlobit
5156 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5157 double precision contr(maxlob,-1:1)
5159 c write (iout,*) 'it=',it,' nlobit=',nlobit
5163 if (mixed) ddersc(j)=0.0d0
5167 C Because of periodicity of the dependence of the SC energy in omega we have
5168 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5169 C To avoid underflows, first compute & store the exponents.
5177 z(k)=x(k)-censc(k,j,it)
5182 Axk=Axk+gaussc(l,k,j,it)*z(l)
5188 expfac=expfac+Ax(k,j,iii)*z(k)
5196 C As in the case of ebend, we want to avoid underflows in exponentiation and
5197 C subsequent NaNs and INFs in energy calculation.
5198 C Find the largest exponent
5202 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5206 cd print *,'it=',it,' emin=',emin
5208 C Compute the contribution to SC energy and derivatives
5213 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5214 if(adexp.ne.adexp) adexp=1.0
5217 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5219 cd print *,'j=',j,' expfac=',expfac
5220 escloc_i=escloc_i+expfac
5222 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5226 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5227 & +gaussc(k,2,j,it))*expfac
5234 dersc(1)=dersc(1)/cos(theti)**2
5235 ddersc(1)=ddersc(1)/cos(theti)**2
5238 escloci=-(dlog(escloc_i)-emin)
5240 dersc(j)=dersc(j)/escloc_i
5244 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5249 C------------------------------------------------------------------------------
5250 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5251 implicit real*8 (a-h,o-z)
5252 include 'DIMENSIONS'
5253 include 'COMMON.GEO'
5254 include 'COMMON.LOCAL'
5255 include 'COMMON.IOUNITS'
5256 common /sccalc/ time11,time12,time112,theti,it,nlobit
5257 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5258 double precision contr(maxlob)
5269 z(k)=x(k)-censc(k,j,it)
5275 Axk=Axk+gaussc(l,k,j,it)*z(l)
5281 expfac=expfac+Ax(k,j)*z(k)
5286 C As in the case of ebend, we want to avoid underflows in exponentiation and
5287 C subsequent NaNs and INFs in energy calculation.
5288 C Find the largest exponent
5291 if (emin.gt.contr(j)) emin=contr(j)
5295 C Compute the contribution to SC energy and derivatives
5299 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5300 escloc_i=escloc_i+expfac
5302 dersc(k)=dersc(k)+Ax(k,j)*expfac
5304 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5305 & +gaussc(1,2,j,it))*expfac
5309 dersc(1)=dersc(1)/cos(theti)**2
5310 dersc12=dersc12/cos(theti)**2
5311 escloci=-(dlog(escloc_i)-emin)
5313 dersc(j)=dersc(j)/escloc_i
5315 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5319 c----------------------------------------------------------------------------------
5320 subroutine esc(escloc)
5321 C Calculate the local energy of a side chain and its derivatives in the
5322 C corresponding virtual-bond valence angles THETA and the spherical angles
5323 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5324 C added by Urszula Kozlowska. 07/11/2007
5326 implicit real*8 (a-h,o-z)
5327 include 'DIMENSIONS'
5328 include 'COMMON.GEO'
5329 include 'COMMON.LOCAL'
5330 include 'COMMON.VAR'
5331 include 'COMMON.SCROT'
5332 include 'COMMON.INTERACT'
5333 include 'COMMON.DERIV'
5334 include 'COMMON.CHAIN'
5335 include 'COMMON.IOUNITS'
5336 include 'COMMON.NAMES'
5337 include 'COMMON.FFIELD'
5338 include 'COMMON.CONTROL'
5339 include 'COMMON.VECTORS'
5340 double precision x_prime(3),y_prime(3),z_prime(3)
5341 & , sumene,dsc_i,dp2_i,x(65),
5342 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5343 & de_dxx,de_dyy,de_dzz,de_dt
5344 double precision s1_t,s1_6_t,s2_t,s2_6_t
5346 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5347 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5348 & dt_dCi(3),dt_dCi1(3)
5349 common /sccalc/ time11,time12,time112,theti,it,nlobit
5352 c write(iout,*) "ESC: loc_start",loc_start," loc_end",loc_end
5353 do i=loc_start,loc_end
5354 costtab(i+1) =dcos(theta(i+1))
5355 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5356 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5357 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5358 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5359 cosfac=dsqrt(cosfac2)
5360 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5361 sinfac=dsqrt(sinfac2)
5363 if (it.eq.10) goto 1
5365 C Compute the axes of tghe local cartesian coordinates system; store in
5366 c x_prime, y_prime and z_prime
5373 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5374 C & dc_norm(3,i+nres)
5376 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5377 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5380 z_prime(j) = -uz(j,i-1)
5383 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5384 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5385 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5386 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5387 c & " xy",scalar(x_prime(1),y_prime(1)),
5388 c & " xz",scalar(x_prime(1),z_prime(1)),
5389 c & " yy",scalar(y_prime(1),y_prime(1)),
5390 c & " yz",scalar(y_prime(1),z_prime(1)),
5391 c & " zz",scalar(z_prime(1),z_prime(1))
5393 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5394 C to local coordinate system. Store in xx, yy, zz.
5400 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5401 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5402 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5409 C Compute the energy of the ith side cbain
5411 c write (2,*) "xx",xx," yy",yy," zz",zz
5414 x(j) = sc_parmin(j,it)
5417 Cc diagnostics - remove later
5419 yy1 = dsin(alph(2))*dcos(omeg(2))
5420 zz1 = -dsin(alph(2))*dsin(omeg(2))
5421 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5422 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5424 C," --- ", xx_w,yy_w,zz_w
5427 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5428 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5430 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5431 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5433 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5434 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5435 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5436 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5437 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5439 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5440 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5441 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5442 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5443 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5445 dsc_i = 0.743d0+x(61)
5447 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5448 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5449 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5450 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5451 s1=(1+x(63))/(0.1d0 + dscp1)
5452 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5453 s2=(1+x(65))/(0.1d0 + dscp2)
5454 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5455 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5456 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5457 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5459 c & dscp1,dscp2,sumene
5460 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5461 escloc = escloc + sumene
5462 c write (2,*) "i",i," escloc",sumene,escloc
5465 C This section to check the numerical derivatives of the energy of ith side
5466 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5467 C #define DEBUG in the code to turn it on.
5469 write (2,*) "sumene =",sumene
5473 write (2,*) xx,yy,zz
5474 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5475 de_dxx_num=(sumenep-sumene)/aincr
5477 write (2,*) "xx+ sumene from enesc=",sumenep
5480 write (2,*) xx,yy,zz
5481 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5482 de_dyy_num=(sumenep-sumene)/aincr
5484 write (2,*) "yy+ sumene from enesc=",sumenep
5487 write (2,*) xx,yy,zz
5488 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5489 de_dzz_num=(sumenep-sumene)/aincr
5491 write (2,*) "zz+ sumene from enesc=",sumenep
5492 costsave=cost2tab(i+1)
5493 sintsave=sint2tab(i+1)
5494 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5495 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5496 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5497 de_dt_num=(sumenep-sumene)/aincr
5498 write (2,*) " t+ sumene from enesc=",sumenep
5499 cost2tab(i+1)=costsave
5500 sint2tab(i+1)=sintsave
5501 C End of diagnostics section.
5504 C Compute the gradient of esc
5506 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5507 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5508 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5509 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5510 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5511 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5512 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5513 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5514 pom1=(sumene3*sint2tab(i+1)+sumene1)
5515 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5516 pom2=(sumene4*cost2tab(i+1)+sumene2)
5517 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5518 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5519 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5520 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5522 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5523 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5524 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5526 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5527 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5528 & +(pom1+pom2)*pom_dx
5530 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5533 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5534 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5535 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5537 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5538 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5539 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5540 & +x(59)*zz**2 +x(60)*xx*zz
5541 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5542 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5543 & +(pom1-pom2)*pom_dy
5545 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5548 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5549 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5550 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5551 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5552 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5553 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5554 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5555 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5557 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5560 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5561 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5562 & +pom1*pom_dt1+pom2*pom_dt2
5564 write(2,*), "de_dt = ", de_dt,de_dt_num
5568 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5569 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5570 cosfac2xx=cosfac2*xx
5571 sinfac2yy=sinfac2*yy
5573 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5575 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5577 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5578 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5579 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5580 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5581 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5582 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5583 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5584 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5585 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5586 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5590 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5591 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5594 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5595 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5596 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5598 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5599 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5603 dXX_Ctab(k,i)=dXX_Ci(k)
5604 dXX_C1tab(k,i)=dXX_Ci1(k)
5605 dYY_Ctab(k,i)=dYY_Ci(k)
5606 dYY_C1tab(k,i)=dYY_Ci1(k)
5607 dZZ_Ctab(k,i)=dZZ_Ci(k)
5608 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5609 dXX_XYZtab(k,i)=dXX_XYZ(k)
5610 dYY_XYZtab(k,i)=dYY_XYZ(k)
5611 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5615 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5616 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5617 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5618 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5619 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5621 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5622 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5623 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5624 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5625 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5626 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5627 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5628 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5630 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5631 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5633 C to check gradient call subroutine check_grad
5639 c------------------------------------------------------------------------------
5640 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5642 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5643 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5644 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5645 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5647 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5648 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5650 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5651 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5652 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5653 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5654 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5656 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5657 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5658 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5659 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5660 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5662 dsc_i = 0.743d0+x(61)
5664 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5665 & *(xx*cost2+yy*sint2))
5666 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5667 & *(xx*cost2-yy*sint2))
5668 s1=(1+x(63))/(0.1d0 + dscp1)
5669 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5670 s2=(1+x(65))/(0.1d0 + dscp2)
5671 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5672 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5673 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5678 c------------------------------------------------------------------------------
5679 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5681 C This procedure calculates two-body contact function g(rij) and its derivative:
5684 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5687 C where x=(rij-r0ij)/delta
5689 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5692 double precision rij,r0ij,eps0ij,fcont,fprimcont
5693 double precision x,x2,x4,delta
5697 if (x.lt.-1.0D0) then
5700 else if (x.le.1.0D0) then
5703 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5704 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5711 c------------------------------------------------------------------------------
5712 subroutine splinthet(theti,delta,ss,ssder)
5713 implicit real*8 (a-h,o-z)
5714 include 'DIMENSIONS'
5715 include 'COMMON.VAR'
5716 include 'COMMON.GEO'
5719 if (theti.gt.pipol) then
5720 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5722 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5727 c------------------------------------------------------------------------------
5728 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5730 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5731 double precision ksi,ksi2,ksi3,a1,a2,a3
5732 a1=fprim0*delta/(f1-f0)
5738 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5739 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5742 c------------------------------------------------------------------------------
5743 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5745 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5746 double precision ksi,ksi2,ksi3,a1,a2,a3
5751 a2=3*(f1x-f0x)-2*fprim0x*delta
5752 a3=fprim0x*delta-2*(f1x-f0x)
5753 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5756 C-----------------------------------------------------------------------------
5758 C-----------------------------------------------------------------------------
5759 subroutine etor(etors,edihcnstr)
5760 implicit real*8 (a-h,o-z)
5761 include 'DIMENSIONS'
5762 include 'COMMON.VAR'
5763 include 'COMMON.GEO'
5764 include 'COMMON.LOCAL'
5765 include 'COMMON.TORSION'
5766 include 'COMMON.INTERACT'
5767 include 'COMMON.DERIV'
5768 include 'COMMON.CHAIN'
5769 include 'COMMON.NAMES'
5770 include 'COMMON.IOUNITS'
5771 include 'COMMON.FFIELD'
5772 include 'COMMON.TORCNSTR'
5773 include 'COMMON.CONTROL'
5775 C Set lprn=.true. for debugging
5779 do i=iphi_start,iphi_end
5781 itori=itortyp(itype(i-2))
5782 itori1=itortyp(itype(i-1))
5785 C Proline-Proline pair is a special case...
5786 if (itori.eq.3 .and. itori1.eq.3) then
5787 if (phii.gt.-dwapi3) then
5789 fac=1.0D0/(1.0D0-cosphi)
5790 etorsi=v1(1,3,3)*fac
5791 etorsi=etorsi+etorsi
5792 etors=etors+etorsi-v1(1,3,3)
5793 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5794 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5797 v1ij=v1(j+1,itori,itori1)
5798 v2ij=v2(j+1,itori,itori1)
5801 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5802 if (energy_dec) etors_ii=etors_ii+
5803 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5804 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5808 v1ij=v1(j,itori,itori1)
5809 v2ij=v2(j,itori,itori1)
5812 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5813 if (energy_dec) etors_ii=etors_ii+
5814 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5815 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5818 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5821 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5822 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5823 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5824 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5825 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5827 ! 6/20/98 - dihedral angle constraints
5830 itori=idih_constr(i)
5833 if (difi.gt.drange(i)) then
5835 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5836 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5837 else if (difi.lt.-drange(i)) then
5839 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5840 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5842 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5843 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5845 ! write (iout,*) 'edihcnstr',edihcnstr
5848 c------------------------------------------------------------------------------
5849 c LICZENIE WIEZOW Z ROWNANIA ENERGII MODELLERA
5850 subroutine e_modeller(ehomology_constr)
5851 ehomology_constr=0.0
5852 write (iout,*) "!!!!!UWAGA, JESTEM W DZIWNEJ PETLI, TEST!!!!!"
5855 C !!!!!!!! NIE CZYTANE !!!!!!!!!!!
5857 c------------------------------------------------------------------------------
5858 subroutine etor_d(etors_d)
5862 c----------------------------------------------------------------------------
5864 subroutine etor(etors,edihcnstr)
5865 implicit real*8 (a-h,o-z)
5866 include 'DIMENSIONS'
5867 include 'COMMON.VAR'
5868 include 'COMMON.GEO'
5869 include 'COMMON.LOCAL'
5870 include 'COMMON.TORSION'
5871 include 'COMMON.INTERACT'
5872 include 'COMMON.DERIV'
5873 include 'COMMON.CHAIN'
5874 include 'COMMON.NAMES'
5875 include 'COMMON.IOUNITS'
5876 include 'COMMON.FFIELD'
5877 include 'COMMON.TORCNSTR'
5878 include 'COMMON.CONTROL'
5880 C Set lprn=.true. for debugging
5884 do i=iphi_start,iphi_end
5886 itori=itortyp(itype(i-2))
5887 itori1=itortyp(itype(i-1))
5890 C Regular cosine and sine terms
5891 do j=1,nterm(itori,itori1)
5892 v1ij=v1(j,itori,itori1)
5893 v2ij=v2(j,itori,itori1)
5896 etors=etors+v1ij*cosphi+v2ij*sinphi
5897 if (energy_dec) etors_ii=etors_ii+
5898 & v1ij*cosphi+v2ij*sinphi
5899 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5903 C E = SUM ----------------------------------- - v1
5904 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5906 cosphi=dcos(0.5d0*phii)
5907 sinphi=dsin(0.5d0*phii)
5908 do j=1,nlor(itori,itori1)
5909 vl1ij=vlor1(j,itori,itori1)
5910 vl2ij=vlor2(j,itori,itori1)
5911 vl3ij=vlor3(j,itori,itori1)
5912 pom=vl2ij*cosphi+vl3ij*sinphi
5913 pom1=1.0d0/(pom*pom+1.0d0)
5914 etors=etors+vl1ij*pom1
5915 if (energy_dec) etors_ii=etors_ii+
5918 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5920 C Subtract the constant term
5921 etors=etors-v0(itori,itori1)
5922 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5923 & 'etor',i,etors_ii-v0(itori,itori1)
5925 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5926 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5927 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5928 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5929 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5931 ! 6/20/98 - dihedral angle constraints
5933 c do i=1,ndih_constr
5934 do i=idihconstr_start,idihconstr_end
5935 itori=idih_constr(i)
5937 difi=pinorm(phii-phi0(i))
5938 if (difi.gt.drange(i)) then
5940 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5941 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5942 else if (difi.lt.-drange(i)) then
5944 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5945 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5949 c write (iout,*) "gloci", gloc(i-3,icg)
5950 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5951 cd & rad2deg*phi0(i), rad2deg*drange(i),
5952 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5954 cd write (iout,*) 'edihcnstr',edihcnstr
5957 c----------------------------------------------------------------------------
5958 c MODELLER restraint function
5959 subroutine e_modeller(ehomology_constr)
5960 implicit real*8 (a-h,o-z)
5961 include 'DIMENSIONS'
5963 integer nnn, i, j, k, ki, irec, l
5964 integer katy, odleglosci, test7
5965 real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
5967 real*8 distance(max_template),distancek(max_template),
5968 & min_odl,godl(max_template),dih_diff(max_template)
5971 c FP - 30/10/2014 Temporary specifications for homology restraints
5973 double precision utheta_i,gutheta_i,sum_gtheta,sum_sgtheta,
5975 double precision, dimension (maxres) :: guscdiff,usc_diff
5976 double precision, dimension (max_template) ::
5977 & gtheta,dscdiff,uscdiffk,guscdiff2,guscdiff3,
5981 include 'COMMON.SBRIDGE'
5982 include 'COMMON.CHAIN'
5983 include 'COMMON.GEO'
5984 include 'COMMON.DERIV'
5985 include 'COMMON.LOCAL'
5986 include 'COMMON.INTERACT'
5987 include 'COMMON.VAR'
5988 include 'COMMON.IOUNITS'
5990 include 'COMMON.CONTROL'
5992 c From subroutine Econstr_back
5994 include 'COMMON.NAMES'
5995 include 'COMMON.TIME1'
6000 distancek(i)=9999999.9
6006 c Pseudo-energy and gradient from homology restraints (MODELLER-like
6008 C AL 5/2/14 - Introduce list of restraints
6009 c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
6011 write(iout,*) "------- dist restrs start -------"
6013 do ii = link_start_homo,link_end_homo
6017 c write (iout,*) "dij(",i,j,") =",dij
6018 do k=1,constr_homology
6019 distance(k)=odl(k,ii)-dij
6020 c write (iout,*) "distance(",k,") =",distance(k)
6021 distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument
6022 c write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii)
6023 c write (iout,*) "distancek(",k,") =",distancek(k)
6024 c distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
6027 min_odl=minval(distancek)
6028 c write (iout,* )"min_odl",min_odl
6030 write (iout,*) "ij dij",i,j,dij
6031 write (iout,*) "distance",(distance(k),k=1,constr_homology)
6032 write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
6033 write (iout,* )"min_odl",min_odl
6036 do k=1,constr_homology
6037 c Nie wiem po co to liczycie jeszcze raz!
6038 c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
6039 c & (2*(sigma_odl(i,j,k))**2))
6040 godl(k)=dexp(-distancek(k)+min_odl)
6041 odleg2=odleg2+godl(k)
6043 ccc write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3,
6044 ccc & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=",
6045 ccc & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1),
6046 ccc & "sigma_odl(i,j,k)=", sigma_odl(i,j,k)
6049 c write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6050 c write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6052 write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6053 write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6055 odleg=odleg-dLOG(odleg2/constr_homology)+min_odl
6056 c write (iout,*) "odleg",odleg ! sum of -ln-s
6060 do k=1,constr_homology
6061 c godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6062 c & *waga_dist)+min_odl
6063 c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
6064 sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd
6065 sum_sgodl=sum_sgodl+sgodl
6067 c sgodl2=sgodl2+sgodl
6068 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1"
6069 c write(iout,*) "constr_homology=",constr_homology
6070 c write(iout,*) i, j, k, "TEST K"
6073 if (homol_nset.gt.1)then
6074 grad_odl3=waga_dist1(iset)*sum_sgodl/(sum_godl*dij)
6076 grad_odl3=waga_dist*sum_sgodl/(sum_godl*dij)
6078 c grad_odl3=sum_sgodl/(sum_godl*dij)
6081 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2"
6082 c write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2),
6083 c & (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6085 ccc write(iout,*) godl, sgodl, grad_odl3
6087 c grad_odl=grad_odl+grad_odl3
6090 ggodl=grad_odl3*(c(jik,i)-c(jik,j))
6091 ccc write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1))
6092 ccc write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl,
6093 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6094 ghpbc(jik,i)=ghpbc(jik,i)+ggodl
6095 ghpbc(jik,j)=ghpbc(jik,j)-ggodl
6096 ccc write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl,
6097 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6098 c if (i.eq.25.and.j.eq.27) then
6099 c write(iout,*) "jik",jik,"i",i,"j",j
6100 c write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl
6101 c write(iout,*) "grad_odl3",grad_odl3
6102 c write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j)
6103 c write(iout,*) "ggodl",ggodl
6104 c write(iout,*) "ghpbc(",jik,i,")",
6105 c & ghpbc(jik,i),"ghpbc(",jik,j,")",
6109 ccc write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=",
6110 ccc & dLOG(odleg2),"-odleg=", -odleg
6112 enddo ! ii-loop for dist
6114 write(iout,*) "------- dist restrs end -------"
6115 c if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or.
6116 c & waga_d.eq.1.0d0) call sum_gradient
6118 c Pseudo-energy and gradient from dihedral-angle restraints from
6119 c homology templates
6120 c write (iout,*) "End of distance loop"
6123 c write (iout,*) idihconstr_start_homo,idihconstr_end_homo
6125 write(iout,*) "------- dih restrs start -------"
6126 do i=idihconstr_start_homo,idihconstr_end_homo
6127 write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg)
6130 do i=idihconstr_start_homo,idihconstr_end_homo
6132 c betai=beta(i,i+1,i+2,i+3)
6134 c write (iout,*) "betai =",betai
6135 do k=1,constr_homology
6136 dih_diff(k)=pinorm(dih(k,i)-betai)
6137 c write (iout,*) "dih_diff(",k,") =",dih_diff(k)
6138 c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
6139 c & -(6.28318-dih_diff(i,k))
6140 c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
6141 c & 6.28318+dih_diff(i,k)
6143 kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
6144 c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
6147 c write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
6150 c write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
6151 c write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
6153 write (iout,*) "i",i," betai",betai," kat2",kat2
6154 write (iout,*) "gdih",(gdih(k),k=1,constr_homology)
6156 if (kat2.le.1.0d-14) cycle
6157 kat=kat-dLOG(kat2/constr_homology)
6158 c write (iout,*) "kat",kat ! sum of -ln-s
6160 ccc write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=",
6161 ccc & dLOG(kat2), "-kat=", -kat
6163 c ----------------------------------------------------------------------
6165 c ----------------------------------------------------------------------
6169 do k=1,constr_homology
6170 sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd
6171 c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
6172 sum_sgdih=sum_sgdih+sgdih
6174 c grad_dih3=sum_sgdih/sum_gdih
6175 if (homol_nset.gt.1)then
6176 grad_dih3=waga_angle1(iset)*sum_sgdih/sum_gdih
6178 grad_dih3=waga_angle*sum_sgdih/sum_gdih
6181 c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
6182 ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
6183 ccc & gloc(nphi+i-3,icg)
6184 gloc(i,icg)=gloc(i,icg)+grad_dih3
6186 c write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
6188 ccc write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3,
6189 ccc & gloc(nphi+i-3,icg)
6191 enddo ! i-loop for dih
6193 write(iout,*) "------- dih restrs end -------"
6196 c Pseudo-energy and gradient for theta angle restraints from
6197 c homology templates
6198 c FP 01/15 - inserted from econstr_local_test.F, loop structure
6202 c For constr_homology reference structures (FP)
6204 c Uconst_back_tot=0.0d0
6207 c Econstr_back legacy
6209 c do i=ithet_start,ithet_end
6212 c do i=loc_start,loc_end
6215 duscdiffx(j,i)=0.0d0
6220 c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
6221 c write (iout,*) "waga_theta",waga_theta
6222 if (waga_theta.gt.0.0d0) then
6224 write (iout,*) "usampl",usampl
6225 write(iout,*) "------- theta restrs start -------"
6226 c do i=ithet_start,ithet_end
6227 c write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg)
6230 c write (iout,*) "maxres",maxres,"nres",nres
6232 do i=ithet_start,ithet_end
6235 c ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
6237 c Deviation of theta angles wrt constr_homology ref structures
6239 utheta_i=0.0d0 ! argument of Gaussian for single k
6240 gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6241 c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
6242 c over residues in a fragment
6243 c write (iout,*) "theta(",i,")=",theta(i)
6244 do k=1,constr_homology
6246 c dtheta_i=theta(j)-thetaref(j,iref)
6247 c dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
6248 theta_diff(k)=thetatpl(k,i)-theta(i)
6250 utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
6251 c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
6252 gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
6253 gutheta_i=gutheta_i+dexp(utheta_i) ! Sum of Gaussians (pk)
6254 c Gradient for single Gaussian restraint in subr Econstr_back
6255 c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
6258 c write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps
6259 c write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps
6262 c Gradient for multiple Gaussian restraint
6263 sum_gtheta=gutheta_i
6265 do k=1,constr_homology
6266 c New generalized expr for multiple Gaussian from Econstr_back
6267 sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd
6269 c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
6270 sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
6272 c grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below
6273 c grad_theta3=sum_sgtheta/sum_gtheta
6275 c Final value of gradient using same var as in Econstr_back
6276 dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
6277 c dutheta(i)=sum_sgtheta/sum_gtheta
6279 c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
6280 Eval=Eval-dLOG(gutheta_i/constr_homology)
6281 c write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps
6282 c write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s
6283 c Uconst_back=Uconst_back+utheta(i)
6284 enddo ! (i-loop for theta)
6286 write(iout,*) "------- theta restrs end -------"
6290 c Deviation of local SC geometry
6292 c Separation of two i-loops (instructed by AL - 11/3/2014)
6294 c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
6295 c write (iout,*) "waga_d",waga_d
6298 write(iout,*) "------- SC restrs start -------"
6299 write (iout,*) "Initial duscdiff,duscdiffx"
6300 do i=loc_start,loc_end
6301 write (iout,*) i,(duscdiff(jik,i),jik=1,3),
6302 & (duscdiffx(jik,i),jik=1,3)
6305 do i=loc_start,loc_end
6306 usc_diff_i=0.0d0 ! argument of Gaussian for single k
6307 guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6308 c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
6309 c write(iout,*) "xxtab, yytab, zztab"
6310 c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
6311 do k=1,constr_homology
6313 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6314 c Original sign inverted for calc of gradients (s. Econstr_back)
6315 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6316 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6317 c write(iout,*) "dxx, dyy, dzz"
6318 c write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6320 usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d rmvd from Gaussian argument
6321 c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
6322 c uscdiffk(k)=usc_diff(i)
6323 guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
6324 guscdiff(i)=guscdiff(i)+dexp(usc_diff_i) !Sum of Gaussians (pk)
6325 c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
6326 c & xxref(j),yyref(j),zzref(j)
6331 c Generalized expression for multiple Gaussian acc to that for a single
6332 c Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014)
6334 c Original implementation
6335 c sum_guscdiff=guscdiff(i)
6337 c sum_sguscdiff=0.0d0
6338 c do k=1,constr_homology
6339 c sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d?
6340 c sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff
6341 c sum_sguscdiff=sum_sguscdiff+sguscdiff
6344 c Implementation of new expressions for gradient (Jan. 2015)
6346 c grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !?
6347 do k=1,constr_homology
6349 c New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong
6350 c before. Now the drivatives should be correct
6352 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6353 c Original sign inverted for calc of gradients (s. Econstr_back)
6354 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6355 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6357 c New implementation
6359 sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong!
6360 & sigma_d(k,i) ! for the grad wrt r'
6361 c sum_sguscdiff=sum_sguscdiff+sum_guscdiff
6364 c New implementation
6365 sum_guscdiff = waga_d*sum_guscdiff
6367 duscdiff(jik,i-1)=duscdiff(jik,i-1)+
6368 & sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
6369 & dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i)
6370 duscdiff(jik,i)=duscdiff(jik,i)+
6371 & sum_guscdiff*(dXX_Ctab(jik,i)*dxx+
6372 & dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i)
6373 duscdiffx(jik,i)=duscdiffx(jik,i)+
6374 & sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+
6375 & dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i)
6378 write(iout,*) "jik",jik,"i",i
6379 write(iout,*) "dxx, dyy, dzz"
6380 write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6381 write(iout,*) "guscdiff2(",k,")",guscdiff2(k)
6382 c write(iout,*) "sum_sguscdiff",sum_sguscdiff
6383 cc write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i)
6384 c write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i)
6385 c write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i)
6386 c write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i)
6387 c write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i)
6388 c write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i)
6389 c write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i)
6390 c write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i)
6391 c write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i)
6392 c write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1)
6393 c write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i)
6394 c write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i)
6400 c uscdiff(i)=-dLOG(guscdiff(i)/(ii-1)) ! Weighting by (ii-1) required?
6401 c usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ?
6403 c write (iout,*) i," uscdiff",uscdiff(i)
6405 c Put together deviations from local geometry
6407 c Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
6408 c & wfrag_back(3,i,iset)*uscdiff(i)
6409 Erot=Erot-dLOG(guscdiff(i)/constr_homology)
6410 c write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps
6411 c write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s
6412 c Uconst_back=Uconst_back+usc_diff(i)
6414 c Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?)
6416 c New implment: multiplied by sum_sguscdiff
6419 enddo ! (i-loop for dscdiff)
6424 write(iout,*) "------- SC restrs end -------"
6425 write (iout,*) "------ After SC loop in e_modeller ------"
6426 do i=loc_start,loc_end
6427 write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
6428 write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
6430 if (waga_theta.eq.1.0d0) then
6431 write (iout,*) "in e_modeller after SC restr end: dutheta"
6432 do i=ithet_start,ithet_end
6433 write (iout,*) i,dutheta(i)
6436 if (waga_d.eq.1.0d0) then
6437 write (iout,*) "e_modeller after SC loop: duscdiff/x"
6439 write (iout,*) i,(duscdiff(j,i),j=1,3)
6440 write (iout,*) i,(duscdiffx(j,i),j=1,3)
6445 c Total energy from homology restraints
6447 write (iout,*) "odleg",odleg," kat",kat
6450 c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
6452 c ehomology_constr=odleg+kat
6453 if (homol_nset.gt.1)then
6454 ehomology_constr=waga_dist1(iset)*odleg+waga_angle1(iset)*kat+waga_theta*Eval
6457 ehomology_constr=waga_dist*odleg+waga_angle*kat+waga_theta*Eval
6460 c write (iout,*) "odleg",odleg," kat",kat," Uconst_back",Uconst_back
6461 c write (iout,*) "ehomology_constr",ehomology_constr
6462 c ehomology_constr=odleg+kat+Uconst_back
6467 748 format(a8,f12.3,a6,f12.3,a7,f12.3)
6468 747 format(a12,i4,i4,i4,f8.3,f8.3)
6469 746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3)
6470 778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3)
6471 779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X,
6472 & f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3)
6475 c------------------------------------------------------------------------------
6476 subroutine etor_d(etors_d)
6477 C 6/23/01 Compute double torsional energy
6478 implicit real*8 (a-h,o-z)
6479 include 'DIMENSIONS'
6480 include 'COMMON.VAR'
6481 include 'COMMON.GEO'
6482 include 'COMMON.LOCAL'
6483 include 'COMMON.TORSION'
6484 include 'COMMON.INTERACT'
6485 include 'COMMON.DERIV'
6486 include 'COMMON.CHAIN'
6487 include 'COMMON.NAMES'
6488 include 'COMMON.IOUNITS'
6489 include 'COMMON.FFIELD'
6490 include 'COMMON.TORCNSTR'
6492 C Set lprn=.true. for debugging
6496 do i=iphid_start,iphid_end
6497 itori=itortyp(itype(i-2))
6498 itori1=itortyp(itype(i-1))
6499 itori2=itortyp(itype(i))
6504 do j=1,ntermd_1(itori,itori1,itori2)
6505 v1cij=v1c(1,j,itori,itori1,itori2)
6506 v1sij=v1s(1,j,itori,itori1,itori2)
6507 v2cij=v1c(2,j,itori,itori1,itori2)
6508 v2sij=v1s(2,j,itori,itori1,itori2)
6509 cosphi1=dcos(j*phii)
6510 sinphi1=dsin(j*phii)
6511 cosphi2=dcos(j*phii1)
6512 sinphi2=dsin(j*phii1)
6513 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
6514 & v2cij*cosphi2+v2sij*sinphi2
6515 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
6516 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
6518 do k=2,ntermd_2(itori,itori1,itori2)
6520 v1cdij = v2c(k,l,itori,itori1,itori2)
6521 v2cdij = v2c(l,k,itori,itori1,itori2)
6522 v1sdij = v2s(k,l,itori,itori1,itori2)
6523 v2sdij = v2s(l,k,itori,itori1,itori2)
6524 cosphi1p2=dcos(l*phii+(k-l)*phii1)
6525 cosphi1m2=dcos(l*phii-(k-l)*phii1)
6526 sinphi1p2=dsin(l*phii+(k-l)*phii1)
6527 sinphi1m2=dsin(l*phii-(k-l)*phii1)
6528 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6529 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
6530 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
6531 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
6532 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
6533 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
6536 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
6537 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
6538 c write (iout,*) "gloci", gloc(i-3,icg)
6543 c------------------------------------------------------------------------------
6544 subroutine eback_sc_corr(esccor)
6545 c 7/21/2007 Correlations between the backbone-local and side-chain-local
6546 c conformational states; temporarily implemented as differences
6547 c between UNRES torsional potentials (dependent on three types of
6548 c residues) and the torsional potentials dependent on all 20 types
6549 c of residues computed from AM1 energy surfaces of terminally-blocked
6550 c amino-acid residues.
6551 implicit real*8 (a-h,o-z)
6552 include 'DIMENSIONS'
6553 include 'COMMON.VAR'
6554 include 'COMMON.GEO'
6555 include 'COMMON.LOCAL'
6556 include 'COMMON.TORSION'
6557 include 'COMMON.SCCOR'
6558 include 'COMMON.INTERACT'
6559 include 'COMMON.DERIV'
6560 include 'COMMON.CHAIN'
6561 include 'COMMON.NAMES'
6562 include 'COMMON.IOUNITS'
6563 include 'COMMON.FFIELD'
6564 include 'COMMON.CONTROL'
6566 C Set lprn=.true. for debugging
6569 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
6571 do i=itau_start,itau_end
6573 isccori=isccortyp(itype(i-2))
6574 isccori1=isccortyp(itype(i-1))
6576 cccc Added 9 May 2012
6577 cc Tauangle is torsional engle depending on the value of first digit
6578 c(see comment below)
6579 cc Omicron is flat angle depending on the value of first digit
6580 c(see comment below)
6583 do intertyp=1,3 !intertyp
6584 cc Added 09 May 2012 (Adasko)
6585 cc Intertyp means interaction type of backbone mainchain correlation:
6586 c 1 = SC...Ca...Ca...Ca
6587 c 2 = Ca...Ca...Ca...SC
6588 c 3 = SC...Ca...Ca...SCi
6590 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
6591 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
6592 & (itype(i-1).eq.21)))
6593 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
6594 & .or.(itype(i-2).eq.21)))
6595 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6596 & (itype(i-1).eq.21)))) cycle
6597 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
6598 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
6600 do j=1,nterm_sccor(isccori,isccori1)
6601 v1ij=v1sccor(j,intertyp,isccori,isccori1)
6602 v2ij=v2sccor(j,intertyp,isccori,isccori1)
6603 cosphi=dcos(j*tauangle(intertyp,i))
6604 sinphi=dsin(j*tauangle(intertyp,i))
6605 esccor=esccor+v1ij*cosphi+v2ij*sinphi
6606 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6608 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6609 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6610 c &gloc_sc(intertyp,i-3,icg)
6612 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6613 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6614 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
6615 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6616 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6620 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6624 c----------------------------------------------------------------------------
6625 subroutine multibody(ecorr)
6626 C This subroutine calculates multi-body contributions to energy following
6627 C the idea of Skolnick et al. If side chains I and J make a contact and
6628 C at the same time side chains I+1 and J+1 make a contact, an extra
6629 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6630 implicit real*8 (a-h,o-z)
6631 include 'DIMENSIONS'
6632 include 'COMMON.IOUNITS'
6633 include 'COMMON.DERIV'
6634 include 'COMMON.INTERACT'
6635 include 'COMMON.CONTACTS'
6636 double precision gx(3),gx1(3)
6639 C Set lprn=.true. for debugging
6643 write (iout,'(a)') 'Contact function values:'
6645 write (iout,'(i2,20(1x,i2,f10.5))')
6646 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6661 num_conti=num_cont(i)
6662 num_conti1=num_cont(i1)
6667 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6668 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6669 cd & ' ishift=',ishift
6670 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6671 C The system gains extra energy.
6672 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6673 endif ! j1==j+-ishift
6682 c------------------------------------------------------------------------------
6683 double precision function esccorr(i,j,k,l,jj,kk)
6684 implicit real*8 (a-h,o-z)
6685 include 'DIMENSIONS'
6686 include 'COMMON.IOUNITS'
6687 include 'COMMON.DERIV'
6688 include 'COMMON.INTERACT'
6689 include 'COMMON.CONTACTS'
6690 double precision gx(3),gx1(3)
6695 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6696 C Calculate the multi-body contribution to energy.
6697 C Calculate multi-body contributions to the gradient.
6698 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6699 cd & k,l,(gacont(m,kk,k),m=1,3)
6701 gx(m) =ekl*gacont(m,jj,i)
6702 gx1(m)=eij*gacont(m,kk,k)
6703 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6704 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6705 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6706 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6710 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6715 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6721 c------------------------------------------------------------------------------
6722 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6723 C This subroutine calculates multi-body contributions to hydrogen-bonding
6724 implicit real*8 (a-h,o-z)
6725 include 'DIMENSIONS'
6726 include 'COMMON.IOUNITS'
6729 parameter (max_cont=maxconts)
6730 parameter (max_dim=26)
6731 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6732 double precision zapas(max_dim,maxconts,max_fg_procs),
6733 & zapas_recv(max_dim,maxconts,max_fg_procs)
6734 common /przechowalnia/ zapas
6735 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6736 & status_array(MPI_STATUS_SIZE,maxconts*2)
6738 include 'COMMON.SETUP'
6739 include 'COMMON.FFIELD'
6740 include 'COMMON.DERIV'
6741 include 'COMMON.INTERACT'
6742 include 'COMMON.CONTACTS'
6743 include 'COMMON.CONTROL'
6744 include 'COMMON.LOCAL'
6745 double precision gx(3),gx1(3),time00
6748 C Set lprn=.true. for debugging
6753 if (nfgtasks.le.1) goto 30
6755 write (iout,'(a)') 'Contact function values before RECEIVE:'
6757 write (iout,'(2i3,50(1x,i2,f5.2))')
6758 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6759 & j=1,num_cont_hb(i))
6763 do i=1,ntask_cont_from
6766 do i=1,ntask_cont_to
6769 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6771 C Make the list of contacts to send to send to other procesors
6772 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6774 do i=iturn3_start,iturn3_end
6775 c write (iout,*) "make contact list turn3",i," num_cont",
6777 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6779 do i=iturn4_start,iturn4_end
6780 c write (iout,*) "make contact list turn4",i," num_cont",
6782 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6786 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6788 do j=1,num_cont_hb(i)
6791 iproc=iint_sent_local(k,jjc,ii)
6792 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6793 if (iproc.gt.0) then
6794 ncont_sent(iproc)=ncont_sent(iproc)+1
6795 nn=ncont_sent(iproc)
6797 zapas(2,nn,iproc)=jjc
6798 zapas(3,nn,iproc)=facont_hb(j,i)
6799 zapas(4,nn,iproc)=ees0p(j,i)
6800 zapas(5,nn,iproc)=ees0m(j,i)
6801 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6802 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6803 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6804 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6805 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6806 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6807 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6808 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6809 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6810 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6811 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6812 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6813 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6814 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6815 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6816 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6817 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6818 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6819 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6820 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6821 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6828 & "Numbers of contacts to be sent to other processors",
6829 & (ncont_sent(i),i=1,ntask_cont_to)
6830 write (iout,*) "Contacts sent"
6831 do ii=1,ntask_cont_to
6833 iproc=itask_cont_to(ii)
6834 write (iout,*) nn," contacts to processor",iproc,
6835 & " of CONT_TO_COMM group"
6837 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6845 CorrelID1=nfgtasks+fg_rank+1
6847 C Receive the numbers of needed contacts from other processors
6848 do ii=1,ntask_cont_from
6849 iproc=itask_cont_from(ii)
6851 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6852 & FG_COMM,req(ireq),IERR)
6854 c write (iout,*) "IRECV ended"
6856 C Send the number of contacts needed by other processors
6857 do ii=1,ntask_cont_to
6858 iproc=itask_cont_to(ii)
6860 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6861 & FG_COMM,req(ireq),IERR)
6863 c write (iout,*) "ISEND ended"
6864 c write (iout,*) "number of requests (nn)",ireq
6867 & call MPI_Waitall(ireq,req,status_array,ierr)
6869 c & "Numbers of contacts to be received from other processors",
6870 c & (ncont_recv(i),i=1,ntask_cont_from)
6874 do ii=1,ntask_cont_from
6875 iproc=itask_cont_from(ii)
6877 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6878 c & " of CONT_TO_COMM group"
6882 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6883 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6884 c write (iout,*) "ireq,req",ireq,req(ireq)
6887 C Send the contacts to processors that need them
6888 do ii=1,ntask_cont_to
6889 iproc=itask_cont_to(ii)
6891 c write (iout,*) nn," contacts to processor",iproc,
6892 c & " of CONT_TO_COMM group"
6895 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6896 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6897 c write (iout,*) "ireq,req",ireq,req(ireq)
6899 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6903 c write (iout,*) "number of requests (contacts)",ireq
6904 c write (iout,*) "req",(req(i),i=1,4)
6907 & call MPI_Waitall(ireq,req,status_array,ierr)
6908 do iii=1,ntask_cont_from
6909 iproc=itask_cont_from(iii)
6912 write (iout,*) "Received",nn," contacts from processor",iproc,
6913 & " of CONT_FROM_COMM group"
6916 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6921 ii=zapas_recv(1,i,iii)
6922 c Flag the received contacts to prevent double-counting
6923 jj=-zapas_recv(2,i,iii)
6924 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6926 nnn=num_cont_hb(ii)+1
6929 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6930 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6931 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6932 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6933 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6934 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6935 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6936 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6937 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6938 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6939 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6940 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6941 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6942 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6943 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6944 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6945 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6946 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6947 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6948 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6949 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6950 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6951 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6952 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6957 write (iout,'(a)') 'Contact function values after receive:'
6959 write (iout,'(2i3,50(1x,i3,f5.2))')
6960 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6961 & j=1,num_cont_hb(i))
6968 write (iout,'(a)') 'Contact function values:'
6970 write (iout,'(2i3,50(1x,i3,f5.2))')
6971 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6972 & j=1,num_cont_hb(i))
6976 C Remove the loop below after debugging !!!
6983 C Calculate the local-electrostatic correlation terms
6984 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6986 num_conti=num_cont_hb(i)
6987 num_conti1=num_cont_hb(i+1)
6994 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6995 c & ' jj=',jj,' kk=',kk
6996 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6997 & .or. j.lt.0 .and. j1.gt.0) .and.
6998 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6999 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7000 C The system gains extra energy.
7001 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
7002 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
7003 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
7005 else if (j1.eq.j) then
7006 C Contacts I-J and I-(J+1) occur simultaneously.
7007 C The system loses extra energy.
7008 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
7013 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7014 c & ' jj=',jj,' kk=',kk
7016 C Contacts I-J and (I+1)-J occur simultaneously.
7017 C The system loses extra energy.
7018 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
7025 c------------------------------------------------------------------------------
7026 subroutine add_hb_contact(ii,jj,itask)
7027 implicit real*8 (a-h,o-z)
7028 include "DIMENSIONS"
7029 include "COMMON.IOUNITS"
7032 parameter (max_cont=maxconts)
7033 parameter (max_dim=26)
7034 include "COMMON.CONTACTS"
7035 double precision zapas(max_dim,maxconts,max_fg_procs),
7036 & zapas_recv(max_dim,maxconts,max_fg_procs)
7037 common /przechowalnia/ zapas
7038 integer i,j,ii,jj,iproc,itask(4),nn
7039 c write (iout,*) "itask",itask
7042 if (iproc.gt.0) then
7043 do j=1,num_cont_hb(ii)
7045 c write (iout,*) "i",ii," j",jj," jjc",jjc
7047 ncont_sent(iproc)=ncont_sent(iproc)+1
7048 nn=ncont_sent(iproc)
7049 zapas(1,nn,iproc)=ii
7050 zapas(2,nn,iproc)=jjc
7051 zapas(3,nn,iproc)=facont_hb(j,ii)
7052 zapas(4,nn,iproc)=ees0p(j,ii)
7053 zapas(5,nn,iproc)=ees0m(j,ii)
7054 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
7055 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
7056 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
7057 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
7058 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
7059 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
7060 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
7061 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
7062 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
7063 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
7064 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
7065 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
7066 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
7067 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
7068 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
7069 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
7070 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
7071 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
7072 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
7073 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
7074 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
7082 c------------------------------------------------------------------------------
7083 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
7085 C This subroutine calculates multi-body contributions to hydrogen-bonding
7086 implicit real*8 (a-h,o-z)
7087 include 'DIMENSIONS'
7088 include 'COMMON.IOUNITS'
7091 parameter (max_cont=maxconts)
7092 parameter (max_dim=70)
7093 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
7094 double precision zapas(max_dim,maxconts,max_fg_procs),
7095 & zapas_recv(max_dim,maxconts,max_fg_procs)
7096 common /przechowalnia/ zapas
7097 integer status(MPI_STATUS_SIZE),req(maxconts*2),
7098 & status_array(MPI_STATUS_SIZE,maxconts*2)
7100 include 'COMMON.SETUP'
7101 include 'COMMON.FFIELD'
7102 include 'COMMON.DERIV'
7103 include 'COMMON.LOCAL'
7104 include 'COMMON.INTERACT'
7105 include 'COMMON.CONTACTS'
7106 include 'COMMON.CHAIN'
7107 include 'COMMON.CONTROL'
7108 double precision gx(3),gx1(3)
7109 integer num_cont_hb_old(maxres)
7111 double precision eello4,eello5,eelo6,eello_turn6
7112 external eello4,eello5,eello6,eello_turn6
7113 C Set lprn=.true. for debugging
7118 num_cont_hb_old(i)=num_cont_hb(i)
7122 if (nfgtasks.le.1) goto 30
7124 write (iout,'(a)') 'Contact function values before RECEIVE:'
7126 write (iout,'(2i3,50(1x,i2,f5.2))')
7127 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7128 & j=1,num_cont_hb(i))
7132 do i=1,ntask_cont_from
7135 do i=1,ntask_cont_to
7138 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
7140 C Make the list of contacts to send to send to other procesors
7141 do i=iturn3_start,iturn3_end
7142 c write (iout,*) "make contact list turn3",i," num_cont",
7144 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
7146 do i=iturn4_start,iturn4_end
7147 c write (iout,*) "make contact list turn4",i," num_cont",
7149 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
7153 c write (iout,*) "make contact list longrange",i,ii," num_cont",
7155 do j=1,num_cont_hb(i)
7158 iproc=iint_sent_local(k,jjc,ii)
7159 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
7160 if (iproc.ne.0) then
7161 ncont_sent(iproc)=ncont_sent(iproc)+1
7162 nn=ncont_sent(iproc)
7164 zapas(2,nn,iproc)=jjc
7165 zapas(3,nn,iproc)=d_cont(j,i)
7169 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
7174 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
7182 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
7193 & "Numbers of contacts to be sent to other processors",
7194 & (ncont_sent(i),i=1,ntask_cont_to)
7195 write (iout,*) "Contacts sent"
7196 do ii=1,ntask_cont_to
7198 iproc=itask_cont_to(ii)
7199 write (iout,*) nn," contacts to processor",iproc,
7200 & " of CONT_TO_COMM group"
7202 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
7210 CorrelID1=nfgtasks+fg_rank+1
7212 C Receive the numbers of needed contacts from other processors
7213 do ii=1,ntask_cont_from
7214 iproc=itask_cont_from(ii)
7216 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
7217 & FG_COMM,req(ireq),IERR)
7219 c write (iout,*) "IRECV ended"
7221 C Send the number of contacts needed by other processors
7222 do ii=1,ntask_cont_to
7223 iproc=itask_cont_to(ii)
7225 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
7226 & FG_COMM,req(ireq),IERR)
7228 c write (iout,*) "ISEND ended"
7229 c write (iout,*) "number of requests (nn)",ireq
7232 & call MPI_Waitall(ireq,req,status_array,ierr)
7234 c & "Numbers of contacts to be received from other processors",
7235 c & (ncont_recv(i),i=1,ntask_cont_from)
7239 do ii=1,ntask_cont_from
7240 iproc=itask_cont_from(ii)
7242 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
7243 c & " of CONT_TO_COMM group"
7247 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
7248 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7249 c write (iout,*) "ireq,req",ireq,req(ireq)
7252 C Send the contacts to processors that need them
7253 do ii=1,ntask_cont_to
7254 iproc=itask_cont_to(ii)
7256 c write (iout,*) nn," contacts to processor",iproc,
7257 c & " of CONT_TO_COMM group"
7260 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7261 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7262 c write (iout,*) "ireq,req",ireq,req(ireq)
7264 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7268 c write (iout,*) "number of requests (contacts)",ireq
7269 c write (iout,*) "req",(req(i),i=1,4)
7272 & call MPI_Waitall(ireq,req,status_array,ierr)
7273 do iii=1,ntask_cont_from
7274 iproc=itask_cont_from(iii)
7277 write (iout,*) "Received",nn," contacts from processor",iproc,
7278 & " of CONT_FROM_COMM group"
7281 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
7286 ii=zapas_recv(1,i,iii)
7287 c Flag the received contacts to prevent double-counting
7288 jj=-zapas_recv(2,i,iii)
7289 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7291 nnn=num_cont_hb(ii)+1
7294 d_cont(nnn,ii)=zapas_recv(3,i,iii)
7298 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
7303 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
7311 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
7320 write (iout,'(a)') 'Contact function values after receive:'
7322 write (iout,'(2i3,50(1x,i3,5f6.3))')
7323 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7324 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7331 write (iout,'(a)') 'Contact function values:'
7333 write (iout,'(2i3,50(1x,i2,5f6.3))')
7334 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7335 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7341 C Remove the loop below after debugging !!!
7348 C Calculate the dipole-dipole interaction energies
7349 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
7350 do i=iatel_s,iatel_e+1
7351 num_conti=num_cont_hb(i)
7360 C Calculate the local-electrostatic correlation terms
7361 c write (iout,*) "gradcorr5 in eello5 before loop"
7363 c write (iout,'(i5,3f10.5)')
7364 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7366 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
7367 c write (iout,*) "corr loop i",i
7369 num_conti=num_cont_hb(i)
7370 num_conti1=num_cont_hb(i+1)
7377 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7378 c & ' jj=',jj,' kk=',kk
7379 c if (j1.eq.j+1 .or. j1.eq.j-1) then
7380 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7381 & .or. j.lt.0 .and. j1.gt.0) .and.
7382 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7383 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7384 C The system gains extra energy.
7386 sqd1=dsqrt(d_cont(jj,i))
7387 sqd2=dsqrt(d_cont(kk,i1))
7388 sred_geom = sqd1*sqd2
7389 IF (sred_geom.lt.cutoff_corr) THEN
7390 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
7392 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
7393 cd & ' jj=',jj,' kk=',kk
7394 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
7395 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
7397 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
7398 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
7401 cd write (iout,*) 'sred_geom=',sred_geom,
7402 cd & ' ekont=',ekont,' fprim=',fprimcont,
7403 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
7404 cd write (iout,*) "g_contij",g_contij
7405 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
7406 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
7407 call calc_eello(i,jp,i+1,jp1,jj,kk)
7408 if (wcorr4.gt.0.0d0)
7409 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
7410 if (energy_dec.and.wcorr4.gt.0.0d0)
7411 1 write (iout,'(a6,4i5,0pf7.3)')
7412 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
7413 c write (iout,*) "gradcorr5 before eello5"
7415 c write (iout,'(i5,3f10.5)')
7416 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7418 if (wcorr5.gt.0.0d0)
7419 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
7420 c write (iout,*) "gradcorr5 after eello5"
7422 c write (iout,'(i5,3f10.5)')
7423 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7425 if (energy_dec.and.wcorr5.gt.0.0d0)
7426 1 write (iout,'(a6,4i5,0pf7.3)')
7427 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
7428 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
7429 cd write(2,*)'ijkl',i,jp,i+1,jp1
7430 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
7431 & .or. wturn6.eq.0.0d0))then
7432 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
7433 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
7434 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7435 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
7436 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
7437 cd & 'ecorr6=',ecorr6
7438 cd write (iout,'(4e15.5)') sred_geom,
7439 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
7440 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
7441 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
7442 else if (wturn6.gt.0.0d0
7443 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
7444 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
7445 eturn6=eturn6+eello_turn6(i,jj,kk)
7446 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7447 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
7448 cd write (2,*) 'multibody_eello:eturn6',eturn6
7457 num_cont_hb(i)=num_cont_hb_old(i)
7459 c write (iout,*) "gradcorr5 in eello5"
7461 c write (iout,'(i5,3f10.5)')
7462 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7466 c------------------------------------------------------------------------------
7467 subroutine add_hb_contact_eello(ii,jj,itask)
7468 implicit real*8 (a-h,o-z)
7469 include "DIMENSIONS"
7470 include "COMMON.IOUNITS"
7473 parameter (max_cont=maxconts)
7474 parameter (max_dim=70)
7475 include "COMMON.CONTACTS"
7476 double precision zapas(max_dim,maxconts,max_fg_procs),
7477 & zapas_recv(max_dim,maxconts,max_fg_procs)
7478 common /przechowalnia/ zapas
7479 integer i,j,ii,jj,iproc,itask(4),nn
7480 c write (iout,*) "itask",itask
7483 if (iproc.gt.0) then
7484 do j=1,num_cont_hb(ii)
7486 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
7488 ncont_sent(iproc)=ncont_sent(iproc)+1
7489 nn=ncont_sent(iproc)
7490 zapas(1,nn,iproc)=ii
7491 zapas(2,nn,iproc)=jjc
7492 zapas(3,nn,iproc)=d_cont(j,ii)
7496 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
7501 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
7509 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
7521 c------------------------------------------------------------------------------
7522 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
7523 implicit real*8 (a-h,o-z)
7524 include 'DIMENSIONS'
7525 include 'COMMON.IOUNITS'
7526 include 'COMMON.DERIV'
7527 include 'COMMON.INTERACT'
7528 include 'COMMON.CONTACTS'
7529 double precision gx(3),gx1(3)
7539 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
7540 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
7541 C Following 4 lines for diagnostics.
7546 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
7547 c & 'Contacts ',i,j,
7548 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
7549 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
7551 C Calculate the multi-body contribution to energy.
7552 c ecorr=ecorr+ekont*ees
7553 C Calculate multi-body contributions to the gradient.
7554 coeffpees0pij=coeffp*ees0pij
7555 coeffmees0mij=coeffm*ees0mij
7556 coeffpees0pkl=coeffp*ees0pkl
7557 coeffmees0mkl=coeffm*ees0mkl
7559 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
7560 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
7561 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
7562 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
7563 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
7564 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
7565 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
7566 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
7567 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
7568 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
7569 & coeffmees0mij*gacontm_hb1(ll,kk,k))
7570 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
7571 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
7572 & coeffmees0mij*gacontm_hb2(ll,kk,k))
7573 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
7574 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
7575 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
7576 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
7577 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
7578 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
7579 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
7580 & coeffmees0mij*gacontm_hb3(ll,kk,k))
7581 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
7582 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
7583 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
7588 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7589 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
7590 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
7591 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7596 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7597 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
7598 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7599 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7602 c write (iout,*) "ehbcorr",ekont*ees
7607 C---------------------------------------------------------------------------
7608 subroutine dipole(i,j,jj)
7609 implicit real*8 (a-h,o-z)
7610 include 'DIMENSIONS'
7611 include 'COMMON.IOUNITS'
7612 include 'COMMON.CHAIN'
7613 include 'COMMON.FFIELD'
7614 include 'COMMON.DERIV'
7615 include 'COMMON.INTERACT'
7616 include 'COMMON.CONTACTS'
7617 include 'COMMON.TORSION'
7618 include 'COMMON.VAR'
7619 include 'COMMON.GEO'
7620 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7622 iti1 = itortyp(itype(i+1))
7623 if (j.lt.nres-1) then
7624 itj1 = itortyp(itype(j+1))
7629 dipi(iii,1)=Ub2(iii,i)
7630 dipderi(iii)=Ub2der(iii,i)
7631 dipi(iii,2)=b1(iii,iti1)
7632 dipj(iii,1)=Ub2(iii,j)
7633 dipderj(iii)=Ub2der(iii,j)
7634 dipj(iii,2)=b1(iii,itj1)
7638 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7641 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7648 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7652 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7657 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7658 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7660 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7662 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7664 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7669 C---------------------------------------------------------------------------
7670 subroutine calc_eello(i,j,k,l,jj,kk)
7672 C This subroutine computes matrices and vectors needed to calculate
7673 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7675 implicit real*8 (a-h,o-z)
7676 include 'DIMENSIONS'
7677 include 'COMMON.IOUNITS'
7678 include 'COMMON.CHAIN'
7679 include 'COMMON.DERIV'
7680 include 'COMMON.INTERACT'
7681 include 'COMMON.CONTACTS'
7682 include 'COMMON.TORSION'
7683 include 'COMMON.VAR'
7684 include 'COMMON.GEO'
7685 include 'COMMON.FFIELD'
7686 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7687 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7690 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7691 cd & ' jj=',jj,' kk=',kk
7692 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7693 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7694 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7697 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7698 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7701 call transpose2(aa1(1,1),aa1t(1,1))
7702 call transpose2(aa2(1,1),aa2t(1,1))
7705 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7706 & aa1tder(1,1,lll,kkk))
7707 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7708 & aa2tder(1,1,lll,kkk))
7712 C parallel orientation of the two CA-CA-CA frames.
7714 iti=itortyp(itype(i))
7718 itk1=itortyp(itype(k+1))
7719 itj=itortyp(itype(j))
7720 if (l.lt.nres-1) then
7721 itl1=itortyp(itype(l+1))
7725 C A1 kernel(j+1) A2T
7727 cd write (iout,'(3f10.5,5x,3f10.5)')
7728 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7730 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7731 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7732 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7733 C Following matrices are needed only for 6-th order cumulants
7734 IF (wcorr6.gt.0.0d0) THEN
7735 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7736 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7737 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7738 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7739 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7740 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7741 & ADtEAderx(1,1,1,1,1,1))
7743 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7744 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7745 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7746 & ADtEA1derx(1,1,1,1,1,1))
7748 C End 6-th order cumulants
7751 cd write (2,*) 'In calc_eello6'
7753 cd write (2,*) 'iii=',iii
7755 cd write (2,*) 'kkk=',kkk
7757 cd write (2,'(3(2f10.5),5x)')
7758 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7763 call transpose2(EUgder(1,1,k),auxmat(1,1))
7764 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7765 call transpose2(EUg(1,1,k),auxmat(1,1))
7766 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7767 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7771 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7772 & EAEAderx(1,1,lll,kkk,iii,1))
7776 C A1T kernel(i+1) A2
7777 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7778 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7779 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7780 C Following matrices are needed only for 6-th order cumulants
7781 IF (wcorr6.gt.0.0d0) THEN
7782 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7783 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7784 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7785 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7786 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7787 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7788 & ADtEAderx(1,1,1,1,1,2))
7789 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7790 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7791 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7792 & ADtEA1derx(1,1,1,1,1,2))
7794 C End 6-th order cumulants
7795 call transpose2(EUgder(1,1,l),auxmat(1,1))
7796 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7797 call transpose2(EUg(1,1,l),auxmat(1,1))
7798 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7799 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7803 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7804 & EAEAderx(1,1,lll,kkk,iii,2))
7809 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7810 C They are needed only when the fifth- or the sixth-order cumulants are
7812 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7813 call transpose2(AEA(1,1,1),auxmat(1,1))
7814 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7815 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7816 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7817 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7818 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7819 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7820 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7821 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7822 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7823 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7824 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7825 call transpose2(AEA(1,1,2),auxmat(1,1))
7826 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7827 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7828 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7829 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7830 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7831 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7832 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7833 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7834 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7835 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7836 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7837 C Calculate the Cartesian derivatives of the vectors.
7841 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7842 call matvec2(auxmat(1,1),b1(1,iti),
7843 & AEAb1derx(1,lll,kkk,iii,1,1))
7844 call matvec2(auxmat(1,1),Ub2(1,i),
7845 & AEAb2derx(1,lll,kkk,iii,1,1))
7846 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7847 & AEAb1derx(1,lll,kkk,iii,2,1))
7848 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7849 & AEAb2derx(1,lll,kkk,iii,2,1))
7850 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7851 call matvec2(auxmat(1,1),b1(1,itj),
7852 & AEAb1derx(1,lll,kkk,iii,1,2))
7853 call matvec2(auxmat(1,1),Ub2(1,j),
7854 & AEAb2derx(1,lll,kkk,iii,1,2))
7855 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7856 & AEAb1derx(1,lll,kkk,iii,2,2))
7857 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7858 & AEAb2derx(1,lll,kkk,iii,2,2))
7865 C Antiparallel orientation of the two CA-CA-CA frames.
7867 iti=itortyp(itype(i))
7871 itk1=itortyp(itype(k+1))
7872 itl=itortyp(itype(l))
7873 itj=itortyp(itype(j))
7874 if (j.lt.nres-1) then
7875 itj1=itortyp(itype(j+1))
7879 C A2 kernel(j-1)T A1T
7880 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7881 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7882 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7883 C Following matrices are needed only for 6-th order cumulants
7884 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7885 & j.eq.i+4 .and. l.eq.i+3)) THEN
7886 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7887 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7888 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7889 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7890 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7891 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7892 & ADtEAderx(1,1,1,1,1,1))
7893 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7894 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7895 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7896 & ADtEA1derx(1,1,1,1,1,1))
7898 C End 6-th order cumulants
7899 call transpose2(EUgder(1,1,k),auxmat(1,1))
7900 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7901 call transpose2(EUg(1,1,k),auxmat(1,1))
7902 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7903 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7907 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7908 & EAEAderx(1,1,lll,kkk,iii,1))
7912 C A2T kernel(i+1)T A1
7913 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7914 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7915 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7916 C Following matrices are needed only for 6-th order cumulants
7917 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7918 & j.eq.i+4 .and. l.eq.i+3)) THEN
7919 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7920 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7921 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7922 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7923 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7924 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7925 & ADtEAderx(1,1,1,1,1,2))
7926 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7927 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7928 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7929 & ADtEA1derx(1,1,1,1,1,2))
7931 C End 6-th order cumulants
7932 call transpose2(EUgder(1,1,j),auxmat(1,1))
7933 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7934 call transpose2(EUg(1,1,j),auxmat(1,1))
7935 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7936 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7940 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7941 & EAEAderx(1,1,lll,kkk,iii,2))
7946 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7947 C They are needed only when the fifth- or the sixth-order cumulants are
7949 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7950 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7951 call transpose2(AEA(1,1,1),auxmat(1,1))
7952 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7953 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7954 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7955 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7956 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7957 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7958 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7959 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7960 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7961 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7962 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7963 call transpose2(AEA(1,1,2),auxmat(1,1))
7964 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7965 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7966 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7967 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7968 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7969 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7970 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7971 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7972 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7973 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7974 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7975 C Calculate the Cartesian derivatives of the vectors.
7979 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7980 call matvec2(auxmat(1,1),b1(1,iti),
7981 & AEAb1derx(1,lll,kkk,iii,1,1))
7982 call matvec2(auxmat(1,1),Ub2(1,i),
7983 & AEAb2derx(1,lll,kkk,iii,1,1))
7984 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7985 & AEAb1derx(1,lll,kkk,iii,2,1))
7986 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7987 & AEAb2derx(1,lll,kkk,iii,2,1))
7988 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7989 call matvec2(auxmat(1,1),b1(1,itl),
7990 & AEAb1derx(1,lll,kkk,iii,1,2))
7991 call matvec2(auxmat(1,1),Ub2(1,l),
7992 & AEAb2derx(1,lll,kkk,iii,1,2))
7993 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7994 & AEAb1derx(1,lll,kkk,iii,2,2))
7995 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7996 & AEAb2derx(1,lll,kkk,iii,2,2))
8005 C---------------------------------------------------------------------------
8006 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
8007 & KK,KKderg,AKA,AKAderg,AKAderx)
8011 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
8012 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
8013 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
8018 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
8020 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
8023 cd if (lprn) write (2,*) 'In kernel'
8025 cd if (lprn) write (2,*) 'kkk=',kkk
8027 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
8028 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
8030 cd write (2,*) 'lll=',lll
8031 cd write (2,*) 'iii=1'
8033 cd write (2,'(3(2f10.5),5x)')
8034 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
8037 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
8038 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
8040 cd write (2,*) 'lll=',lll
8041 cd write (2,*) 'iii=2'
8043 cd write (2,'(3(2f10.5),5x)')
8044 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
8051 C---------------------------------------------------------------------------
8052 double precision function eello4(i,j,k,l,jj,kk)
8053 implicit real*8 (a-h,o-z)
8054 include 'DIMENSIONS'
8055 include 'COMMON.IOUNITS'
8056 include 'COMMON.CHAIN'
8057 include 'COMMON.DERIV'
8058 include 'COMMON.INTERACT'
8059 include 'COMMON.CONTACTS'
8060 include 'COMMON.TORSION'
8061 include 'COMMON.VAR'
8062 include 'COMMON.GEO'
8063 double precision pizda(2,2),ggg1(3),ggg2(3)
8064 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
8068 cd print *,'eello4:',i,j,k,l,jj,kk
8069 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
8070 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
8071 cold eij=facont_hb(jj,i)
8072 cold ekl=facont_hb(kk,k)
8074 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
8075 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
8076 gcorr_loc(k-1)=gcorr_loc(k-1)
8077 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
8079 gcorr_loc(l-1)=gcorr_loc(l-1)
8080 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8082 gcorr_loc(j-1)=gcorr_loc(j-1)
8083 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8088 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
8089 & -EAEAderx(2,2,lll,kkk,iii,1)
8090 cd derx(lll,kkk,iii)=0.0d0
8094 cd gcorr_loc(l-1)=0.0d0
8095 cd gcorr_loc(j-1)=0.0d0
8096 cd gcorr_loc(k-1)=0.0d0
8098 cd write (iout,*)'Contacts have occurred for peptide groups',
8099 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
8100 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
8101 if (j.lt.nres-1) then
8108 if (l.lt.nres-1) then
8116 cgrad ggg1(ll)=eel4*g_contij(ll,1)
8117 cgrad ggg2(ll)=eel4*g_contij(ll,2)
8118 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
8119 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
8120 cgrad ghalf=0.5d0*ggg1(ll)
8121 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
8122 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
8123 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
8124 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
8125 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
8126 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
8127 cgrad ghalf=0.5d0*ggg2(ll)
8128 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
8129 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
8130 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
8131 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
8132 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
8133 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
8137 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
8142 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
8147 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
8152 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
8156 cd write (2,*) iii,gcorr_loc(iii)
8159 cd write (2,*) 'ekont',ekont
8160 cd write (iout,*) 'eello4',ekont*eel4
8163 C---------------------------------------------------------------------------
8164 double precision function eello5(i,j,k,l,jj,kk)
8165 implicit real*8 (a-h,o-z)
8166 include 'DIMENSIONS'
8167 include 'COMMON.IOUNITS'
8168 include 'COMMON.CHAIN'
8169 include 'COMMON.DERIV'
8170 include 'COMMON.INTERACT'
8171 include 'COMMON.CONTACTS'
8172 include 'COMMON.TORSION'
8173 include 'COMMON.VAR'
8174 include 'COMMON.GEO'
8175 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
8176 double precision ggg1(3),ggg2(3)
8177 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8182 C /l\ / \ \ / \ / \ / C
8183 C / \ / \ \ / \ / \ / C
8184 C j| o |l1 | o | o| o | | o |o C
8185 C \ |/k\| |/ \| / |/ \| |/ \| C
8186 C \i/ \ / \ / / \ / \ C
8188 C (I) (II) (III) (IV) C
8190 C eello5_1 eello5_2 eello5_3 eello5_4 C
8192 C Antiparallel chains C
8195 C /j\ / \ \ / \ / \ / C
8196 C / \ / \ \ / \ / \ / C
8197 C j1| o |l | o | o| o | | o |o C
8198 C \ |/k\| |/ \| / |/ \| |/ \| C
8199 C \i/ \ / \ / / \ / \ C
8201 C (I) (II) (III) (IV) C
8203 C eello5_1 eello5_2 eello5_3 eello5_4 C
8205 C o denotes a local interaction, vertical lines an electrostatic interaction. C
8207 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8208 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
8213 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
8215 itk=itortyp(itype(k))
8216 itl=itortyp(itype(l))
8217 itj=itortyp(itype(j))
8222 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
8223 cd & eel5_3_num,eel5_4_num)
8227 derx(lll,kkk,iii)=0.0d0
8231 cd eij=facont_hb(jj,i)
8232 cd ekl=facont_hb(kk,k)
8234 cd write (iout,*)'Contacts have occurred for peptide groups',
8235 cd & i,j,' fcont:',eij,' eij',' and ',k,l
8237 C Contribution from the graph I.
8238 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
8239 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
8240 call transpose2(EUg(1,1,k),auxmat(1,1))
8241 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
8242 vv(1)=pizda(1,1)-pizda(2,2)
8243 vv(2)=pizda(1,2)+pizda(2,1)
8244 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
8245 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8246 C Explicit gradient in virtual-dihedral angles.
8247 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
8248 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
8249 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
8250 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8251 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
8252 vv(1)=pizda(1,1)-pizda(2,2)
8253 vv(2)=pizda(1,2)+pizda(2,1)
8254 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8255 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
8256 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8257 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
8258 vv(1)=pizda(1,1)-pizda(2,2)
8259 vv(2)=pizda(1,2)+pizda(2,1)
8261 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
8262 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8263 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8265 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
8266 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8267 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8269 C Cartesian gradient
8273 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
8275 vv(1)=pizda(1,1)-pizda(2,2)
8276 vv(2)=pizda(1,2)+pizda(2,1)
8277 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8278 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
8279 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8285 C Contribution from graph II
8286 call transpose2(EE(1,1,itk),auxmat(1,1))
8287 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
8288 vv(1)=pizda(1,1)+pizda(2,2)
8289 vv(2)=pizda(2,1)-pizda(1,2)
8290 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
8291 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8292 C Explicit gradient in virtual-dihedral angles.
8293 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8294 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
8295 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
8296 vv(1)=pizda(1,1)+pizda(2,2)
8297 vv(2)=pizda(2,1)-pizda(1,2)
8299 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8300 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8301 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8303 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8304 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8305 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8307 C Cartesian gradient
8311 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8313 vv(1)=pizda(1,1)+pizda(2,2)
8314 vv(2)=pizda(2,1)-pizda(1,2)
8315 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8316 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
8317 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8325 C Parallel orientation
8326 C Contribution from graph III
8327 call transpose2(EUg(1,1,l),auxmat(1,1))
8328 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8329 vv(1)=pizda(1,1)-pizda(2,2)
8330 vv(2)=pizda(1,2)+pizda(2,1)
8331 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
8332 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8333 C Explicit gradient in virtual-dihedral angles.
8334 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8335 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
8336 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
8337 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8338 vv(1)=pizda(1,1)-pizda(2,2)
8339 vv(2)=pizda(1,2)+pizda(2,1)
8340 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8341 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
8342 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8343 call transpose2(EUgder(1,1,l),auxmat1(1,1))
8344 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8345 vv(1)=pizda(1,1)-pizda(2,2)
8346 vv(2)=pizda(1,2)+pizda(2,1)
8347 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8348 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
8349 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8350 C Cartesian gradient
8354 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8356 vv(1)=pizda(1,1)-pizda(2,2)
8357 vv(2)=pizda(1,2)+pizda(2,1)
8358 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8359 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
8360 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8365 C Contribution from graph IV
8367 call transpose2(EE(1,1,itl),auxmat(1,1))
8368 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8369 vv(1)=pizda(1,1)+pizda(2,2)
8370 vv(2)=pizda(2,1)-pizda(1,2)
8371 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
8372 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8373 C Explicit gradient in virtual-dihedral angles.
8374 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8375 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
8376 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8377 vv(1)=pizda(1,1)+pizda(2,2)
8378 vv(2)=pizda(2,1)-pizda(1,2)
8379 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8380 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
8381 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
8382 C Cartesian gradient
8386 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8388 vv(1)=pizda(1,1)+pizda(2,2)
8389 vv(2)=pizda(2,1)-pizda(1,2)
8390 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8391 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
8392 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8397 C Antiparallel orientation
8398 C Contribution from graph III
8400 call transpose2(EUg(1,1,j),auxmat(1,1))
8401 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8402 vv(1)=pizda(1,1)-pizda(2,2)
8403 vv(2)=pizda(1,2)+pizda(2,1)
8404 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
8405 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8406 C Explicit gradient in virtual-dihedral angles.
8407 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8408 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
8409 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
8410 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8411 vv(1)=pizda(1,1)-pizda(2,2)
8412 vv(2)=pizda(1,2)+pizda(2,1)
8413 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8414 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
8415 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8416 call transpose2(EUgder(1,1,j),auxmat1(1,1))
8417 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8418 vv(1)=pizda(1,1)-pizda(2,2)
8419 vv(2)=pizda(1,2)+pizda(2,1)
8420 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8421 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
8422 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8423 C Cartesian gradient
8427 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8429 vv(1)=pizda(1,1)-pizda(2,2)
8430 vv(2)=pizda(1,2)+pizda(2,1)
8431 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8432 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
8433 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8438 C Contribution from graph IV
8440 call transpose2(EE(1,1,itj),auxmat(1,1))
8441 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8442 vv(1)=pizda(1,1)+pizda(2,2)
8443 vv(2)=pizda(2,1)-pizda(1,2)
8444 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
8445 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8446 C Explicit gradient in virtual-dihedral angles.
8447 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8448 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
8449 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8450 vv(1)=pizda(1,1)+pizda(2,2)
8451 vv(2)=pizda(2,1)-pizda(1,2)
8452 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8453 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
8454 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
8455 C Cartesian gradient
8459 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8461 vv(1)=pizda(1,1)+pizda(2,2)
8462 vv(2)=pizda(2,1)-pizda(1,2)
8463 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8464 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
8465 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8471 eel5=eello5_1+eello5_2+eello5_3+eello5_4
8472 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
8473 cd write (2,*) 'ijkl',i,j,k,l
8474 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
8475 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
8477 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
8478 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
8479 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
8480 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
8481 if (j.lt.nres-1) then
8488 if (l.lt.nres-1) then
8498 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
8499 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
8500 C summed up outside the subrouine as for the other subroutines
8501 C handling long-range interactions. The old code is commented out
8502 C with "cgrad" to keep track of changes.
8504 cgrad ggg1(ll)=eel5*g_contij(ll,1)
8505 cgrad ggg2(ll)=eel5*g_contij(ll,2)
8506 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
8507 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
8508 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
8509 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
8510 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
8511 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
8512 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
8513 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
8515 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
8516 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
8517 cgrad ghalf=0.5d0*ggg1(ll)
8519 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
8520 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
8521 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
8522 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
8523 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
8524 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
8525 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
8526 cgrad ghalf=0.5d0*ggg2(ll)
8528 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
8529 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
8530 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
8531 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
8532 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
8533 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
8538 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
8539 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
8544 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
8545 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
8551 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
8556 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
8560 cd write (2,*) iii,g_corr5_loc(iii)
8563 cd write (2,*) 'ekont',ekont
8564 cd write (iout,*) 'eello5',ekont*eel5
8567 c--------------------------------------------------------------------------
8568 double precision function eello6(i,j,k,l,jj,kk)
8569 implicit real*8 (a-h,o-z)
8570 include 'DIMENSIONS'
8571 include 'COMMON.IOUNITS'
8572 include 'COMMON.CHAIN'
8573 include 'COMMON.DERIV'
8574 include 'COMMON.INTERACT'
8575 include 'COMMON.CONTACTS'
8576 include 'COMMON.TORSION'
8577 include 'COMMON.VAR'
8578 include 'COMMON.GEO'
8579 include 'COMMON.FFIELD'
8580 double precision ggg1(3),ggg2(3)
8581 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8586 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8594 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8595 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8599 derx(lll,kkk,iii)=0.0d0
8603 cd eij=facont_hb(jj,i)
8604 cd ekl=facont_hb(kk,k)
8610 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8611 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8612 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8613 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8614 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8615 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8617 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8618 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8619 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8620 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8621 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8622 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8626 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8628 C If turn contributions are considered, they will be handled separately.
8629 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8630 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8631 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8632 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8633 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8634 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8635 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8637 if (j.lt.nres-1) then
8644 if (l.lt.nres-1) then
8652 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8653 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8654 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8655 cgrad ghalf=0.5d0*ggg1(ll)
8657 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8658 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8659 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8660 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8661 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8662 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8663 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8664 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8665 cgrad ghalf=0.5d0*ggg2(ll)
8666 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8668 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8669 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8670 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8671 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8672 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8673 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8678 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8679 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8684 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8685 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8691 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8696 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8700 cd write (2,*) iii,g_corr6_loc(iii)
8703 cd write (2,*) 'ekont',ekont
8704 cd write (iout,*) 'eello6',ekont*eel6
8707 c--------------------------------------------------------------------------
8708 double precision function eello6_graph1(i,j,k,l,imat,swap)
8709 implicit real*8 (a-h,o-z)
8710 include 'DIMENSIONS'
8711 include 'COMMON.IOUNITS'
8712 include 'COMMON.CHAIN'
8713 include 'COMMON.DERIV'
8714 include 'COMMON.INTERACT'
8715 include 'COMMON.CONTACTS'
8716 include 'COMMON.TORSION'
8717 include 'COMMON.VAR'
8718 include 'COMMON.GEO'
8719 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8723 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8725 C Parallel Antiparallel
8731 C \ j|/k\| / \ |/k\|l /
8736 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8737 itk=itortyp(itype(k))
8738 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8739 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8740 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8741 call transpose2(EUgC(1,1,k),auxmat(1,1))
8742 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8743 vv1(1)=pizda1(1,1)-pizda1(2,2)
8744 vv1(2)=pizda1(1,2)+pizda1(2,1)
8745 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8746 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8747 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8748 s5=scalar2(vv(1),Dtobr2(1,i))
8749 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8750 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8751 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8752 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8753 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8754 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8755 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8756 & +scalar2(vv(1),Dtobr2der(1,i)))
8757 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8758 vv1(1)=pizda1(1,1)-pizda1(2,2)
8759 vv1(2)=pizda1(1,2)+pizda1(2,1)
8760 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8761 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8763 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8764 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8765 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8766 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8767 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8769 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8770 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8771 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8772 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8773 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8775 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8776 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8777 vv1(1)=pizda1(1,1)-pizda1(2,2)
8778 vv1(2)=pizda1(1,2)+pizda1(2,1)
8779 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8780 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8781 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8782 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8791 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8792 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8793 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8794 call transpose2(EUgC(1,1,k),auxmat(1,1))
8795 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8797 vv1(1)=pizda1(1,1)-pizda1(2,2)
8798 vv1(2)=pizda1(1,2)+pizda1(2,1)
8799 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8800 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8801 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8802 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8803 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8804 s5=scalar2(vv(1),Dtobr2(1,i))
8805 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8811 c----------------------------------------------------------------------------
8812 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8813 implicit real*8 (a-h,o-z)
8814 include 'DIMENSIONS'
8815 include 'COMMON.IOUNITS'
8816 include 'COMMON.CHAIN'
8817 include 'COMMON.DERIV'
8818 include 'COMMON.INTERACT'
8819 include 'COMMON.CONTACTS'
8820 include 'COMMON.TORSION'
8821 include 'COMMON.VAR'
8822 include 'COMMON.GEO'
8824 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8825 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8828 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8830 C Parallel Antiparallel C
8836 C \ j|/k\| \ |/k\|l C
8841 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8842 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8843 C AL 7/4/01 s1 would occur in the sixth-order moment,
8844 C but not in a cluster cumulant
8846 s1=dip(1,jj,i)*dip(1,kk,k)
8848 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8849 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8850 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8851 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8852 call transpose2(EUg(1,1,k),auxmat(1,1))
8853 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8854 vv(1)=pizda(1,1)-pizda(2,2)
8855 vv(2)=pizda(1,2)+pizda(2,1)
8856 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8857 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8859 eello6_graph2=-(s1+s2+s3+s4)
8861 eello6_graph2=-(s2+s3+s4)
8864 C Derivatives in gamma(i-1)
8867 s1=dipderg(1,jj,i)*dip(1,kk,k)
8869 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8870 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8871 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8872 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8874 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8876 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8878 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8880 C Derivatives in gamma(k-1)
8882 s1=dip(1,jj,i)*dipderg(1,kk,k)
8884 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8885 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8886 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8887 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8888 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8889 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8890 vv(1)=pizda(1,1)-pizda(2,2)
8891 vv(2)=pizda(1,2)+pizda(2,1)
8892 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8894 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8896 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8898 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8899 C Derivatives in gamma(j-1) or gamma(l-1)
8902 s1=dipderg(3,jj,i)*dip(1,kk,k)
8904 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8905 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8906 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8907 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8908 vv(1)=pizda(1,1)-pizda(2,2)
8909 vv(2)=pizda(1,2)+pizda(2,1)
8910 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8913 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8915 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8918 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8919 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8921 C Derivatives in gamma(l-1) or gamma(j-1)
8924 s1=dip(1,jj,i)*dipderg(3,kk,k)
8926 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8927 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8928 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8929 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8930 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8931 vv(1)=pizda(1,1)-pizda(2,2)
8932 vv(2)=pizda(1,2)+pizda(2,1)
8933 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8936 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8938 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8941 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8942 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8944 C Cartesian derivatives.
8946 write (2,*) 'In eello6_graph2'
8948 write (2,*) 'iii=',iii
8950 write (2,*) 'kkk=',kkk
8952 write (2,'(3(2f10.5),5x)')
8953 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8963 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8965 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8968 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8970 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8971 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8973 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8974 call transpose2(EUg(1,1,k),auxmat(1,1))
8975 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8977 vv(1)=pizda(1,1)-pizda(2,2)
8978 vv(2)=pizda(1,2)+pizda(2,1)
8979 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8980 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8982 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8984 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8987 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8989 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8996 c----------------------------------------------------------------------------
8997 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8998 implicit real*8 (a-h,o-z)
8999 include 'DIMENSIONS'
9000 include 'COMMON.IOUNITS'
9001 include 'COMMON.CHAIN'
9002 include 'COMMON.DERIV'
9003 include 'COMMON.INTERACT'
9004 include 'COMMON.CONTACTS'
9005 include 'COMMON.TORSION'
9006 include 'COMMON.VAR'
9007 include 'COMMON.GEO'
9008 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
9010 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9012 C Parallel Antiparallel C
9018 C j|/k\| / |/k\|l / C
9023 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9025 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9026 C energy moment and not to the cluster cumulant.
9027 iti=itortyp(itype(i))
9028 if (j.lt.nres-1) then
9029 itj1=itortyp(itype(j+1))
9033 itk=itortyp(itype(k))
9034 itk1=itortyp(itype(k+1))
9035 if (l.lt.nres-1) then
9036 itl1=itortyp(itype(l+1))
9041 s1=dip(4,jj,i)*dip(4,kk,k)
9043 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
9044 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9045 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
9046 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9047 call transpose2(EE(1,1,itk),auxmat(1,1))
9048 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
9049 vv(1)=pizda(1,1)+pizda(2,2)
9050 vv(2)=pizda(2,1)-pizda(1,2)
9051 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9052 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
9053 cd & "sum",-(s2+s3+s4)
9055 eello6_graph3=-(s1+s2+s3+s4)
9057 eello6_graph3=-(s2+s3+s4)
9060 C Derivatives in gamma(k-1)
9061 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
9062 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9063 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
9064 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
9065 C Derivatives in gamma(l-1)
9066 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
9067 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9068 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
9069 vv(1)=pizda(1,1)+pizda(2,2)
9070 vv(2)=pizda(2,1)-pizda(1,2)
9071 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9072 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9073 C Cartesian derivatives.
9079 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
9081 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
9084 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
9086 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9087 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
9089 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9090 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
9092 vv(1)=pizda(1,1)+pizda(2,2)
9093 vv(2)=pizda(2,1)-pizda(1,2)
9094 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9096 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9098 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9101 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9103 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9105 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
9111 c----------------------------------------------------------------------------
9112 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
9113 implicit real*8 (a-h,o-z)
9114 include 'DIMENSIONS'
9115 include 'COMMON.IOUNITS'
9116 include 'COMMON.CHAIN'
9117 include 'COMMON.DERIV'
9118 include 'COMMON.INTERACT'
9119 include 'COMMON.CONTACTS'
9120 include 'COMMON.TORSION'
9121 include 'COMMON.VAR'
9122 include 'COMMON.GEO'
9123 include 'COMMON.FFIELD'
9124 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
9125 & auxvec1(2),auxmat1(2,2)
9127 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9129 C Parallel Antiparallel C
9135 C \ j|/k\| \ |/k\|l C
9140 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9142 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9143 C energy moment and not to the cluster cumulant.
9144 cd write (2,*) 'eello_graph4: wturn6',wturn6
9145 iti=itortyp(itype(i))
9146 itj=itortyp(itype(j))
9147 if (j.lt.nres-1) then
9148 itj1=itortyp(itype(j+1))
9152 itk=itortyp(itype(k))
9153 if (k.lt.nres-1) then
9154 itk1=itortyp(itype(k+1))
9158 itl=itortyp(itype(l))
9159 if (l.lt.nres-1) then
9160 itl1=itortyp(itype(l+1))
9164 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
9165 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
9166 cd & ' itl',itl,' itl1',itl1
9169 s1=dip(3,jj,i)*dip(3,kk,k)
9171 s1=dip(2,jj,j)*dip(2,kk,l)
9174 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
9175 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9177 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
9178 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9180 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
9181 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9183 call transpose2(EUg(1,1,k),auxmat(1,1))
9184 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
9185 vv(1)=pizda(1,1)-pizda(2,2)
9186 vv(2)=pizda(2,1)+pizda(1,2)
9187 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9188 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
9190 eello6_graph4=-(s1+s2+s3+s4)
9192 eello6_graph4=-(s2+s3+s4)
9194 C Derivatives in gamma(i-1)
9198 s1=dipderg(2,jj,i)*dip(3,kk,k)
9200 s1=dipderg(4,jj,j)*dip(2,kk,l)
9203 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
9205 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
9206 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9208 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
9209 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9211 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
9212 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9213 cd write (2,*) 'turn6 derivatives'
9215 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
9217 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
9221 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
9223 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
9227 C Derivatives in gamma(k-1)
9230 s1=dip(3,jj,i)*dipderg(2,kk,k)
9232 s1=dip(2,jj,j)*dipderg(4,kk,l)
9235 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
9236 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
9238 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
9239 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9241 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
9242 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9244 call transpose2(EUgder(1,1,k),auxmat1(1,1))
9245 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
9246 vv(1)=pizda(1,1)-pizda(2,2)
9247 vv(2)=pizda(2,1)+pizda(1,2)
9248 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9249 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9251 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
9253 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
9257 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9259 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9262 C Derivatives in gamma(j-1) or gamma(l-1)
9263 if (l.eq.j+1 .and. l.gt.1) then
9264 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9265 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9266 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9267 vv(1)=pizda(1,1)-pizda(2,2)
9268 vv(2)=pizda(2,1)+pizda(1,2)
9269 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9270 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9271 else if (j.gt.1) then
9272 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9273 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9274 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9275 vv(1)=pizda(1,1)-pizda(2,2)
9276 vv(2)=pizda(2,1)+pizda(1,2)
9277 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9278 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9279 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
9281 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
9284 C Cartesian derivatives.
9291 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
9293 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
9297 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
9299 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
9303 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
9305 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9307 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9308 & b1(1,itj1),auxvec(1))
9309 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
9311 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9312 & b1(1,itl1),auxvec(1))
9313 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
9315 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
9317 vv(1)=pizda(1,1)-pizda(2,2)
9318 vv(2)=pizda(2,1)+pizda(1,2)
9319 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9321 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9323 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9326 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9329 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
9332 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
9334 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
9336 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9340 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9342 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9345 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9347 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9355 c----------------------------------------------------------------------------
9356 double precision function eello_turn6(i,jj,kk)
9357 implicit real*8 (a-h,o-z)
9358 include 'DIMENSIONS'
9359 include 'COMMON.IOUNITS'
9360 include 'COMMON.CHAIN'
9361 include 'COMMON.DERIV'
9362 include 'COMMON.INTERACT'
9363 include 'COMMON.CONTACTS'
9364 include 'COMMON.TORSION'
9365 include 'COMMON.VAR'
9366 include 'COMMON.GEO'
9367 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
9368 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
9370 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
9371 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
9372 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
9373 C the respective energy moment and not to the cluster cumulant.
9382 iti=itortyp(itype(i))
9383 itk=itortyp(itype(k))
9384 itk1=itortyp(itype(k+1))
9385 itl=itortyp(itype(l))
9386 itj=itortyp(itype(j))
9387 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
9388 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
9389 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
9394 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
9396 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
9400 derx_turn(lll,kkk,iii)=0.0d0
9407 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
9409 cd write (2,*) 'eello6_5',eello6_5
9411 call transpose2(AEA(1,1,1),auxmat(1,1))
9412 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
9413 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
9414 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
9416 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9417 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
9418 s2 = scalar2(b1(1,itk),vtemp1(1))
9420 call transpose2(AEA(1,1,2),atemp(1,1))
9421 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
9422 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
9423 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9425 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
9426 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
9427 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
9429 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
9430 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
9431 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
9432 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
9433 ss13 = scalar2(b1(1,itk),vtemp4(1))
9434 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
9436 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
9442 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
9443 C Derivatives in gamma(i+2)
9447 call transpose2(AEA(1,1,1),auxmatd(1,1))
9448 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9449 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9450 call transpose2(AEAderg(1,1,2),atempd(1,1))
9451 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9452 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9454 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
9455 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9456 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9462 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
9463 C Derivatives in gamma(i+3)
9465 call transpose2(AEA(1,1,1),auxmatd(1,1))
9466 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9467 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
9468 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
9470 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
9471 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
9472 s2d = scalar2(b1(1,itk),vtemp1d(1))
9474 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
9475 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
9477 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
9479 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
9480 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9481 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9489 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9490 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9492 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9493 & -0.5d0*ekont*(s2d+s12d)
9495 C Derivatives in gamma(i+4)
9496 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
9497 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9498 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9500 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
9501 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
9502 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9510 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
9512 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
9514 C Derivatives in gamma(i+5)
9516 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
9517 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9518 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9520 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
9521 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
9522 s2d = scalar2(b1(1,itk),vtemp1d(1))
9524 call transpose2(AEA(1,1,2),atempd(1,1))
9525 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
9526 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9528 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
9529 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9531 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
9532 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9533 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9541 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9542 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9544 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9545 & -0.5d0*ekont*(s2d+s12d)
9547 C Cartesian derivatives
9552 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
9553 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9554 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9556 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9557 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
9559 s2d = scalar2(b1(1,itk),vtemp1d(1))
9561 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
9562 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9563 s8d = -(atempd(1,1)+atempd(2,2))*
9564 & scalar2(cc(1,1,itl),vtemp2(1))
9566 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
9568 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9569 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9576 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9579 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9583 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9584 & - 0.5d0*(s8d+s12d)
9586 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9595 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9597 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9598 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9599 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9600 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9601 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9603 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9604 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9605 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9609 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9610 cd & 16*eel_turn6_num
9612 if (j.lt.nres-1) then
9619 if (l.lt.nres-1) then
9627 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9628 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9629 cgrad ghalf=0.5d0*ggg1(ll)
9631 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9632 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9633 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9634 & +ekont*derx_turn(ll,2,1)
9635 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9636 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9637 & +ekont*derx_turn(ll,4,1)
9638 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9639 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9640 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9641 cgrad ghalf=0.5d0*ggg2(ll)
9643 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9644 & +ekont*derx_turn(ll,2,2)
9645 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9646 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9647 & +ekont*derx_turn(ll,4,2)
9648 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9649 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9650 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9655 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9660 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9666 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9671 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9675 cd write (2,*) iii,g_corr6_loc(iii)
9677 eello_turn6=ekont*eel_turn6
9678 cd write (2,*) 'ekont',ekont
9679 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9683 C-----------------------------------------------------------------------------
9684 double precision function scalar(u,v)
9685 !DIR$ INLINEALWAYS scalar
9687 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9690 double precision u(3),v(3)
9691 cd double precision sc
9699 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9702 crc-------------------------------------------------
9703 SUBROUTINE MATVEC2(A1,V1,V2)
9704 !DIR$ INLINEALWAYS MATVEC2
9706 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9708 implicit real*8 (a-h,o-z)
9709 include 'DIMENSIONS'
9710 DIMENSION A1(2,2),V1(2),V2(2)
9714 c 3 VI=VI+A1(I,K)*V1(K)
9718 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9719 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9724 C---------------------------------------
9725 SUBROUTINE MATMAT2(A1,A2,A3)
9727 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9729 implicit real*8 (a-h,o-z)
9730 include 'DIMENSIONS'
9731 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9732 c DIMENSION AI3(2,2)
9736 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9742 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9743 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9744 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9745 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9753 c-------------------------------------------------------------------------
9754 double precision function scalar2(u,v)
9755 !DIR$ INLINEALWAYS scalar2
9757 double precision u(2),v(2)
9760 scalar2=u(1)*v(1)+u(2)*v(2)
9764 C-----------------------------------------------------------------------------
9766 subroutine transpose2(a,at)
9767 !DIR$ INLINEALWAYS transpose2
9769 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9772 double precision a(2,2),at(2,2)
9779 c--------------------------------------------------------------------------
9780 subroutine transpose(n,a,at)
9783 double precision a(n,n),at(n,n)
9791 C---------------------------------------------------------------------------
9792 subroutine prodmat3(a1,a2,kk,transp,prod)
9793 !DIR$ INLINEALWAYS prodmat3
9795 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9799 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9801 crc double precision auxmat(2,2),prod_(2,2)
9804 crc call transpose2(kk(1,1),auxmat(1,1))
9805 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9806 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9808 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9809 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9810 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9811 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9812 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9813 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9814 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9815 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9818 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9819 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9821 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9822 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9823 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9824 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9825 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9826 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9827 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9828 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9831 c call transpose2(a2(1,1),a2t(1,1))
9834 crc print *,((prod_(i,j),i=1,2),j=1,2)
9835 crc print *,((prod(i,j),i=1,2),j=1,2)