1 subroutine etotal(energia)
2 implicit real*8 (a-h,o-z)
7 cMS$ATTRIBUTES C :: proc_proc
12 double precision weights_(n_ene)
14 include 'COMMON.SETUP'
15 include 'COMMON.IOUNITS'
16 double precision energia(0:n_ene)
17 include 'COMMON.LOCAL'
18 include 'COMMON.FFIELD'
19 include 'COMMON.DERIV'
20 include 'COMMON.INTERACT'
21 include 'COMMON.SBRIDGE'
22 include 'COMMON.CHAIN'
25 include 'COMMON.CONTROL'
26 include 'COMMON.TIME1'
28 c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
29 c & " nfgtasks",nfgtasks
31 if (nfgtasks.gt.1) then
37 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
38 if (fg_rank.eq.0) then
39 call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
40 c print *,"Processor",myrank," BROADCAST iorder"
41 C FG master sets up the WEIGHTS_ array which will be broadcast to the
42 C FG slaves as WEIGHTS array.
63 C FG Master broadcasts the WEIGHTS_ array
64 call MPI_Bcast(weights_(1),n_ene,
65 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
67 C FG slaves receive the WEIGHTS array
68 call MPI_Bcast(weights(1),n_ene,
69 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
91 time_Bcast=time_Bcast+MPI_Wtime()-time00
92 time_Bcastw=time_Bcastw+MPI_Wtime()-time00
93 c call chainbuild_cart
95 c write(iout,*) 'Processor',myrank,' calling etotal ipot=',ipot
96 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
98 c if (modecalc.eq.12.or.modecalc.eq.14) then
99 c call int_from_cart1(.false.)
116 C Compute the side-chain and electrostatic interaction energy
118 goto (101,102,103,104,105,106) ipot
119 C Lennard-Jones potential.
120 101 call elj(evdw,evdw_p,evdw_m)
121 cd print '(a)','Exit ELJ'
123 C Lennard-Jones-Kihara potential (shifted).
124 102 call eljk(evdw,evdw_p,evdw_m)
126 C Berne-Pechukas potential (dilated LJ, angular dependence).
127 103 call ebp(evdw,evdw_p,evdw_m)
129 C Gay-Berne potential (shifted LJ, angular dependence).
130 104 call egb(evdw,evdw_p,evdw_m)
132 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
133 105 call egbv(evdw,evdw_p,evdw_m)
135 C Soft-sphere potential
136 106 call e_softsphere(evdw)
138 C Calculate electrostatic (H-bonding) energy of the main chain.
142 C BARTEK for dfa test!
143 if (wdfa_dist.gt.0) then
148 c print*, 'edfad is finished!', edfadis
149 if (wdfa_tor.gt.0) then
154 c print*, 'edfat is finished!', edfator
155 if (wdfa_nei.gt.0) then
160 c print*, 'edfan is finished!', edfanei
161 if (wdfa_beta.gt.0) then
167 c print*, 'edfab is finished!', edfabet
169 cmc Sep-06: egb takes care of dynamic ss bonds too
171 c if (dyn_ss) call dyn_set_nss
173 c print *,"Processor",myrank," computed USCSC"
184 time_vec=time_vec+MPI_Wtime()-time01
186 time_vec=time_vec+tcpu()-time01
189 c print *,"Processor",myrank," left VEC_AND_DERIV"
192 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
193 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
194 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
195 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
197 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
198 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
199 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
200 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
202 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
211 c write (iout,*) "Soft-spheer ELEC potential"
212 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
215 c print *,"Processor",myrank," computed UELEC"
217 C Calculate excluded-volume interaction energy between peptide groups
222 call escp(evdw2,evdw2_14)
228 c write (iout,*) "Soft-sphere SCP potential"
229 call escp_soft_sphere(evdw2,evdw2_14)
232 c Calculate the bond-stretching energy
236 C Calculate the disulfide-bridge and other energy and the contributions
237 C from other distance constraints.
238 cd print *,'Calling EHPB'
240 cd print *,'EHPB exitted succesfully.'
242 C Calculate the virtual-bond-angle energy.
244 if (wang.gt.0d0) then
249 c print *,"Processor",myrank," computed UB"
251 C Calculate the SC local energy.
254 c print *,"Processor",myrank," computed USC"
256 C Calculate the virtual-bond torsional energy.
258 cd print *,'nterm=',nterm
260 call etor(etors,edihcnstr)
266 if (constr_homology.ge.1.and.waga_homology(iset).ne.0d0) then
267 call e_modeller(ehomology_constr)
268 c print *,'iset=',iset,'me=',me,ehomology_constr,
269 c & 'Processor',fg_rank,' CG group',kolor,
270 c & ' absolute rank',MyRank
272 ehomology_constr=0.0d0
276 c write(iout,*) ehomology_constr
277 c print *,"Processor",myrank," computed Utor"
279 C 6/23/01 Calculate double-torsional energy
281 if (wtor_d.gt.0) then
286 c print *,"Processor",myrank," computed Utord"
288 C 21/5/07 Calculate local sicdechain correlation energy
290 if (wsccor.gt.0.0d0) then
291 call eback_sc_corr(esccor)
295 c print *,"Processor",myrank," computed Usccorr"
297 C 12/1/95 Multi-body terms
301 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
302 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
303 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
304 cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
305 cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
312 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
313 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
314 cd write (iout,*) "multibody_hb ecorr",ecorr
316 c print *,"Processor",myrank," computed Ucorr"
318 C If performing constraint dynamics, call the constraint energy
319 C after the equilibration time
320 if(usampl.and.totT.gt.eq_time) then
321 c write (iout,*) "CALL TO ECONSTR_BACK"
330 time_enecalc=time_enecalc+MPI_Wtime()-time00
332 time_enecalc=time_enecalc+tcpu()-time00
335 c print *,"Processor",myrank," computed Uconstr"
348 energia(2)=evdw2-evdw2_14
365 energia(8)=eello_turn3
366 energia(9)=eello_turn4
373 energia(19)=edihcnstr
375 energia(20)=Uconst+Uconst_back
379 energia(24)=ehomology_constr
384 c print *," Processor",myrank," calls SUM_ENERGY"
385 call sum_energy(energia,.true.)
386 if (dyn_ss) call dyn_set_nss
387 c print *," Processor",myrank," left SUM_ENERGY"
390 time_sumene=time_sumene+MPI_Wtime()-time00
392 time_sumene=time_sumene+tcpu()-time00
397 c-------------------------------------------------------------------------------
398 subroutine sum_energy(energia,reduce)
399 implicit real*8 (a-h,o-z)
404 cMS$ATTRIBUTES C :: proc_proc
410 include 'COMMON.SETUP'
411 include 'COMMON.IOUNITS'
412 double precision energia(0:n_ene),enebuff(0:n_ene+1)
413 include 'COMMON.FFIELD'
414 include 'COMMON.DERIV'
415 include 'COMMON.INTERACT'
416 include 'COMMON.SBRIDGE'
417 include 'COMMON.CHAIN'
419 include 'COMMON.CONTROL'
420 include 'COMMON.TIME1'
423 if (nfgtasks.gt.1 .and. reduce) then
425 write (iout,*) "energies before REDUCE"
426 call enerprint(energia)
430 enebuff(i)=energia(i)
433 call MPI_Barrier(FG_COMM,IERR)
434 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
436 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
437 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
439 write (iout,*) "energies after REDUCE"
440 call enerprint(energia)
443 time_Reduce=time_Reduce+MPI_Wtime()-time00
445 if (fg_rank.eq.0) then
448 evdw=energia(22)+wsct*energia(23)
453 evdw2=energia(2)+energia(18)
469 eello_turn3=energia(8)
470 eello_turn4=energia(9)
477 edihcnstr=energia(19)
481 ehomology_constr=energia(24)
487 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
488 & +wang*ebe+wtor*etors+wscloc*escloc
489 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
490 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
491 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
492 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
493 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
496 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
497 & +wang*ebe+wtor*etors+wscloc*escloc
498 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
499 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
500 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
501 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
502 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
509 if (isnan(etot).ne.0) energia(0)=1.0d+99
511 if (isnan(etot)) energia(0)=1.0d+99
516 idumm=proc_proc(etot,i)
518 call proc_proc(etot,i)
520 if(i.eq.1)energia(0)=1.0d+99
527 c-------------------------------------------------------------------------------
528 subroutine sum_gradient
529 implicit real*8 (a-h,o-z)
534 cMS$ATTRIBUTES C :: proc_proc
540 double precision gradbufc(3,maxres),gradbufx(3,maxres),
541 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
542 include 'COMMON.SETUP'
543 include 'COMMON.IOUNITS'
544 include 'COMMON.FFIELD'
545 include 'COMMON.DERIV'
546 include 'COMMON.INTERACT'
547 include 'COMMON.SBRIDGE'
548 include 'COMMON.CHAIN'
550 include 'COMMON.CONTROL'
551 include 'COMMON.TIME1'
552 include 'COMMON.MAXGRAD'
553 include 'COMMON.SCCOR'
563 write (iout,*) "sum_gradient gvdwc, gvdwx"
565 write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
566 & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
567 & (gvdwcT(j,i),j=1,3)
572 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
573 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
574 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
577 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
578 C in virtual-bond-vector coordinates
581 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
583 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
584 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
586 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
588 c write (iout,'(i5,3f10.5,2x,f10.5)')
589 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
591 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
593 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
594 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
603 gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
604 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
605 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
606 & wel_loc*gel_loc_long(j,i)+
607 & wcorr*gradcorr_long(j,i)+
608 & wcorr5*gradcorr5_long(j,i)+
609 & wcorr6*gradcorr6_long(j,i)+
610 & wturn6*gcorr6_turn_long(j,i)+
611 & wstrain*ghpbc(j,i)+
612 & wdfa_dist*gdfad(j,i)+
613 & wdfa_tor*gdfat(j,i)+
614 & wdfa_nei*gdfan(j,i)+
615 & wdfa_beta*gdfab(j,i)
621 gradbufc(j,i)=wsc*gvdwc(j,i)+
622 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
623 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
624 & wel_loc*gel_loc_long(j,i)+
625 & wcorr*gradcorr_long(j,i)+
626 & wcorr5*gradcorr5_long(j,i)+
627 & wcorr6*gradcorr6_long(j,i)+
628 & wturn6*gcorr6_turn_long(j,i)+
629 & wstrain*ghpbc(j,i)+
630 & wdfa_dist*gdfad(j,i)+
631 & wdfa_tor*gdfat(j,i)+
632 & wdfa_nei*gdfan(j,i)+
633 & wdfa_beta*gdfab(j,i)
640 gradbufc(j,i)=wsc*gvdwc(j,i)+
641 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
642 & welec*gelc_long(j,i)+
644 & wel_loc*gel_loc_long(j,i)+
645 & wcorr*gradcorr_long(j,i)+
646 & wcorr5*gradcorr5_long(j,i)+
647 & wcorr6*gradcorr6_long(j,i)+
648 & wturn6*gcorr6_turn_long(j,i)+
649 & wstrain*ghpbc(j,i)+
650 & wdfa_dist*gdfad(j,i)+
651 & wdfa_tor*gdfat(j,i)+
652 & wdfa_nei*gdfan(j,i)+
653 & wdfa_beta*gdfab(j,i)
658 if (nfgtasks.gt.1) then
661 write (iout,*) "gradbufc before allreduce"
663 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
669 gradbufc_sum(j,i)=gradbufc(j,i)
672 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
673 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
674 c time_reduce=time_reduce+MPI_Wtime()-time00
676 c write (iout,*) "gradbufc_sum after allreduce"
678 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
683 c time_allreduce=time_allreduce+MPI_Wtime()-time00
691 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
692 write (iout,*) (i," jgrad_start",jgrad_start(i),
693 & " jgrad_end ",jgrad_end(i),
694 & i=igrad_start,igrad_end)
697 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
698 c do not parallelize this part.
700 c do i=igrad_start,igrad_end
701 c do j=jgrad_start(i),jgrad_end(i)
703 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
708 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
712 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
716 write (iout,*) "gradbufc after summing"
718 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
725 write (iout,*) "gradbufc"
727 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
733 gradbufc_sum(j,i)=gradbufc(j,i)
738 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
742 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
747 c gradbufc(k,i)=0.0d0
751 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
756 write (iout,*) "gradbufc after summing"
758 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
766 gradbufc(k,nres)=0.0d0
771 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
772 & wel_loc*gel_loc(j,i)+
773 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
774 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
775 & wel_loc*gel_loc_long(j,i)+
776 & wcorr*gradcorr_long(j,i)+
777 & wcorr5*gradcorr5_long(j,i)+
778 & wcorr6*gradcorr6_long(j,i)+
779 & wturn6*gcorr6_turn_long(j,i))+
781 & wcorr*gradcorr(j,i)+
782 & wturn3*gcorr3_turn(j,i)+
783 & wturn4*gcorr4_turn(j,i)+
784 & wcorr5*gradcorr5(j,i)+
785 & wcorr6*gradcorr6(j,i)+
786 & wturn6*gcorr6_turn(j,i)+
787 & wsccor*gsccorc(j,i)
788 & +wscloc*gscloc(j,i)
790 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
791 & wel_loc*gel_loc(j,i)+
792 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
793 & welec*gelc_long(j,i)+
794 & wel_loc*gel_loc_long(j,i)+
795 & wcorr*gcorr_long(j,i)+
796 & wcorr5*gradcorr5_long(j,i)+
797 & wcorr6*gradcorr6_long(j,i)+
798 & wturn6*gcorr6_turn_long(j,i))+
800 & wcorr*gradcorr(j,i)+
801 & wturn3*gcorr3_turn(j,i)+
802 & wturn4*gcorr4_turn(j,i)+
803 & wcorr5*gradcorr5(j,i)+
804 & wcorr6*gradcorr6(j,i)+
805 & wturn6*gcorr6_turn(j,i)+
806 & wsccor*gsccorc(j,i)
807 & +wscloc*gscloc(j,i)
810 gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
811 & wscp*gradx_scp(j,i)+
813 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
814 & wsccor*gsccorx(j,i)
815 & +wscloc*gsclocx(j,i)
817 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
819 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
820 & wsccor*gsccorx(j,i)
821 & +wscloc*gsclocx(j,i)
825 if (constr_homology.gt.0.and.waga_homology(iset).ne.0d0) then
828 gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
829 gradx(j,i,icg)=gradx(j,i,icg)+duscdiffx(j,i)
834 write (iout,*) "gloc before adding corr"
836 write (iout,*) i,gloc(i,icg)
840 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
841 & +wcorr5*g_corr5_loc(i)
842 & +wcorr6*g_corr6_loc(i)
843 & +wturn4*gel_loc_turn4(i)
844 & +wturn3*gel_loc_turn3(i)
845 & +wturn6*gel_loc_turn6(i)
846 & +wel_loc*gel_loc_loc(i)
849 write (iout,*) "gloc after adding corr"
851 write (iout,*) i,gloc(i,icg)
855 if (nfgtasks.gt.1) then
858 gradbufc(j,i)=gradc(j,i,icg)
859 gradbufx(j,i)=gradx(j,i,icg)
863 glocbuf(i)=gloc(i,icg)
866 write (iout,*) "gloc_sc before reduce"
869 write (iout,*) i,j,gloc_sc(j,i,icg)
875 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
879 call MPI_Barrier(FG_COMM,IERR)
880 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
882 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
883 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
884 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
885 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
886 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
887 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
888 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
889 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
890 time_reduce=time_reduce+MPI_Wtime()-time00
892 write (iout,*) "gloc_sc after reduce"
895 write (iout,*) i,j,gloc_sc(j,i,icg)
900 write (iout,*) "gloc after reduce"
902 write (iout,*) i,gloc(i,icg)
907 if (gnorm_check) then
909 c Compute the maximum elements of the gradient
919 gcorr3_turn_max=0.0d0
920 gcorr4_turn_max=0.0d0
923 gcorr6_turn_max=0.0d0
933 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
934 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
936 gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
937 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
939 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
940 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
941 & gvdwc_scp_max=gvdwc_scp_norm
942 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
943 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
944 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
945 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
946 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
947 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
948 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
949 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
950 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
951 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
952 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
953 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
954 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
956 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
957 & gcorr3_turn_max=gcorr3_turn_norm
958 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
960 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
961 & gcorr4_turn_max=gcorr4_turn_norm
962 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
963 if (gradcorr5_norm.gt.gradcorr5_max)
964 & gradcorr5_max=gradcorr5_norm
965 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
966 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
967 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
969 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
970 & gcorr6_turn_max=gcorr6_turn_norm
971 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
972 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
973 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
974 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
975 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
976 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
978 gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
979 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
981 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
982 if (gradx_scp_norm.gt.gradx_scp_max)
983 & gradx_scp_max=gradx_scp_norm
984 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
985 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
986 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
987 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
988 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
989 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
990 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
991 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
995 open(istat,file=statname,position="append")
997 open(istat,file=statname,access="append")
999 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
1000 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
1001 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
1002 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
1003 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
1004 & gsccorx_max,gsclocx_max
1006 if (gvdwc_max.gt.1.0d4) then
1007 write (iout,*) "gvdwc gvdwx gradb gradbx"
1009 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
1010 & gradb(j,i),gradbx(j,i),j=1,3)
1012 call pdbout(0.0d0,'cipiszcze',iout)
1018 write (iout,*) "gradc gradx gloc"
1020 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
1021 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
1026 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
1028 time_sumgradient=time_sumgradient+tcpu()-time01
1033 c-------------------------------------------------------------------------------
1034 subroutine rescale_weights(t_bath)
1035 implicit real*8 (a-h,o-z)
1036 include 'DIMENSIONS'
1037 include 'COMMON.IOUNITS'
1038 include 'COMMON.FFIELD'
1039 include 'COMMON.SBRIDGE'
1040 double precision kfac /2.4d0/
1041 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
1043 c facT=2*temp0/(t_bath+temp0)
1044 if (rescale_mode.eq.0) then
1050 else if (rescale_mode.eq.1) then
1051 facT=kfac/(kfac-1.0d0+t_bath/temp0)
1052 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
1053 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
1054 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
1055 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
1056 else if (rescale_mode.eq.2) then
1062 facT=licznik/dlog(dexp(x)+dexp(-x))
1063 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
1064 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
1065 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
1066 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
1068 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
1069 write (*,*) "Wrong RESCALE_MODE",rescale_mode
1071 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1075 welec=weights(3)*fact
1076 wcorr=weights(4)*fact3
1077 wcorr5=weights(5)*fact4
1078 wcorr6=weights(6)*fact5
1079 wel_loc=weights(7)*fact2
1080 wturn3=weights(8)*fact2
1081 wturn4=weights(9)*fact3
1082 wturn6=weights(10)*fact5
1083 wtor=weights(13)*fact
1084 wtor_d=weights(14)*fact2
1085 wsccor=weights(21)*fact
1088 wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1092 C------------------------------------------------------------------------
1093 subroutine enerprint(energia)
1094 implicit real*8 (a-h,o-z)
1095 include 'DIMENSIONS'
1096 include 'COMMON.IOUNITS'
1097 include 'COMMON.FFIELD'
1098 include 'COMMON.SBRIDGE'
1100 double precision energia(0:n_ene)
1103 evdw=energia(22)+wsct*energia(23)
1109 evdw2=energia(2)+energia(18)
1121 eello_turn3=energia(8)
1122 eello_turn4=energia(9)
1123 eello_turn6=energia(10)
1129 edihcnstr=energia(19)
1133 ehomology_constr=energia(24)
1135 edfadis = energia(25)
1136 edfator = energia(26)
1137 edfanei = energia(27)
1138 edfabet = energia(28)
1141 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1142 & estr,wbond,ebe,wang,
1143 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1145 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1146 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1147 & edihcnstr,ehomology_constr, ebr*nss,
1148 & Uconst,edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
1149 & edfabet,wdfa_beta,etot
1150 10 format (/'Virtual-chain energies:'//
1151 & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
1152 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
1153 & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
1154 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
1155 & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
1156 & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
1157 & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
1158 & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
1159 & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
1160 & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
1161 & ' (SS bridges & dist. cnstr.)'/
1162 & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1163 & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1164 & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1165 & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
1166 & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
1167 & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
1168 & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
1169 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
1170 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1171 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1172 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1173 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1174 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
1175 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
1176 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA NCa energy)'/
1177 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA Beta energy)'/
1178 & 'ETOT= ',1pE16.6,' (total)')
1180 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1181 & estr,wbond,ebe,wang,
1182 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1184 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1185 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1186 & ehomology_constr,ebr*nss,Uconst,edfadis,wdfa_dist,edfator,
1187 & wdfa_tor,edfanei,wdfa_nei,edfabet,wdfa_beta,
1189 10 format (/'Virtual-chain energies:'//
1190 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1191 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1192 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1193 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1194 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1195 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1196 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1197 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1198 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1199 & ' (SS bridges & dist. cnstr.)'/
1200 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1201 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1202 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1203 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1204 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1205 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1206 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1207 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1208 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1209 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1210 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1211 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1212 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA distance energy)'/
1213 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA torsion energy)'/
1214 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA NCa energy)'/
1215 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA Beta energy)'/
1216 & 'ETOT= ',1pE16.6,' (total)')
1220 C-----------------------------------------------------------------------
1221 subroutine elj(evdw,evdw_p,evdw_m)
1223 C This subroutine calculates the interaction energy of nonbonded side chains
1224 C assuming the LJ potential of interaction.
1226 implicit real*8 (a-h,o-z)
1227 include 'DIMENSIONS'
1228 parameter (accur=1.0d-10)
1229 include 'COMMON.GEO'
1230 include 'COMMON.VAR'
1231 include 'COMMON.LOCAL'
1232 include 'COMMON.CHAIN'
1233 include 'COMMON.DERIV'
1234 include 'COMMON.INTERACT'
1235 include 'COMMON.TORSION'
1236 include 'COMMON.SBRIDGE'
1237 include 'COMMON.NAMES'
1238 include 'COMMON.IOUNITS'
1239 include 'COMMON.CONTACTS'
1241 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1243 do i=iatsc_s,iatsc_e
1252 C Calculate SC interaction energy.
1254 do iint=1,nint_gr(i)
1255 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1256 cd & 'iend=',iend(i,iint)
1257 do j=istart(i,iint),iend(i,iint)
1262 C Change 12/1/95 to calculate four-body interactions
1263 rij=xj*xj+yj*yj+zj*zj
1265 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1266 eps0ij=eps(itypi,itypj)
1268 e1=fac*fac*aa(itypi,itypj)
1269 e2=fac*bb(itypi,itypj)
1271 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1272 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1273 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1274 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1275 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1276 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1278 if (bb(itypi,itypj).gt.0) then
1279 evdw_p=evdw_p+evdwij
1281 evdw_m=evdw_m+evdwij
1287 C Calculate the components of the gradient in DC and X
1289 fac=-rrij*(e1+evdwij)
1294 if (bb(itypi,itypj).gt.0.0d0) then
1296 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1297 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1298 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1299 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1303 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1304 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1305 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1306 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1311 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1312 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1313 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1314 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1319 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1323 C 12/1/95, revised on 5/20/97
1325 C Calculate the contact function. The ith column of the array JCONT will
1326 C contain the numbers of atoms that make contacts with the atom I (of numbers
1327 C greater than I). The arrays FACONT and GACONT will contain the values of
1328 C the contact function and its derivative.
1330 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1331 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1332 C Uncomment next line, if the correlation interactions are contact function only
1333 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1335 sigij=sigma(itypi,itypj)
1336 r0ij=rs0(itypi,itypj)
1338 C Check whether the SC's are not too far to make a contact.
1341 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1342 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1344 if (fcont.gt.0.0D0) then
1345 C If the SC-SC distance if close to sigma, apply spline.
1346 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1347 cAdam & fcont1,fprimcont1)
1348 cAdam fcont1=1.0d0-fcont1
1349 cAdam if (fcont1.gt.0.0d0) then
1350 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1351 cAdam fcont=fcont*fcont1
1353 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1354 cga eps0ij=1.0d0/dsqrt(eps0ij)
1356 cga gg(k)=gg(k)*eps0ij
1358 cga eps0ij=-evdwij*eps0ij
1359 C Uncomment for AL's type of SC correlation interactions.
1360 cadam eps0ij=-evdwij
1361 num_conti=num_conti+1
1362 jcont(num_conti,i)=j
1363 facont(num_conti,i)=fcont*eps0ij
1364 fprimcont=eps0ij*fprimcont/rij
1366 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1367 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1368 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1369 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1370 gacont(1,num_conti,i)=-fprimcont*xj
1371 gacont(2,num_conti,i)=-fprimcont*yj
1372 gacont(3,num_conti,i)=-fprimcont*zj
1373 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1374 cd write (iout,'(2i3,3f10.5)')
1375 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1381 num_cont(i)=num_conti
1385 gvdwc(j,i)=expon*gvdwc(j,i)
1386 gvdwx(j,i)=expon*gvdwx(j,i)
1389 C******************************************************************************
1393 C To save time, the factor of EXPON has been extracted from ALL components
1394 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1397 C******************************************************************************
1400 C-----------------------------------------------------------------------------
1401 subroutine eljk(evdw,evdw_p,evdw_m)
1403 C This subroutine calculates the interaction energy of nonbonded side chains
1404 C assuming the LJK potential of interaction.
1406 implicit real*8 (a-h,o-z)
1407 include 'DIMENSIONS'
1408 include 'COMMON.GEO'
1409 include 'COMMON.VAR'
1410 include 'COMMON.LOCAL'
1411 include 'COMMON.CHAIN'
1412 include 'COMMON.DERIV'
1413 include 'COMMON.INTERACT'
1414 include 'COMMON.IOUNITS'
1415 include 'COMMON.NAMES'
1418 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1420 do i=iatsc_s,iatsc_e
1427 C Calculate SC interaction energy.
1429 do iint=1,nint_gr(i)
1430 do j=istart(i,iint),iend(i,iint)
1435 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1436 fac_augm=rrij**expon
1437 e_augm=augm(itypi,itypj)*fac_augm
1438 r_inv_ij=dsqrt(rrij)
1440 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1441 fac=r_shift_inv**expon
1442 e1=fac*fac*aa(itypi,itypj)
1443 e2=fac*bb(itypi,itypj)
1445 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1446 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1447 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1448 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1449 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1450 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1451 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1453 if (bb(itypi,itypj).gt.0) then
1454 evdw_p=evdw_p+evdwij
1456 evdw_m=evdw_m+evdwij
1462 C Calculate the components of the gradient in DC and X
1464 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1469 if (bb(itypi,itypj).gt.0.0d0) then
1471 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1472 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1473 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1474 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1478 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1479 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1480 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1481 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1486 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1487 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1488 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1489 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1494 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1502 gvdwc(j,i)=expon*gvdwc(j,i)
1503 gvdwx(j,i)=expon*gvdwx(j,i)
1508 C-----------------------------------------------------------------------------
1509 subroutine ebp(evdw,evdw_p,evdw_m)
1511 C This subroutine calculates the interaction energy of nonbonded side chains
1512 C assuming the Berne-Pechukas potential of interaction.
1514 implicit real*8 (a-h,o-z)
1515 include 'DIMENSIONS'
1516 include 'COMMON.GEO'
1517 include 'COMMON.VAR'
1518 include 'COMMON.LOCAL'
1519 include 'COMMON.CHAIN'
1520 include 'COMMON.DERIV'
1521 include 'COMMON.NAMES'
1522 include 'COMMON.INTERACT'
1523 include 'COMMON.IOUNITS'
1524 include 'COMMON.CALC'
1525 common /srutu/ icall
1526 c double precision rrsave(maxdim)
1529 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1531 c if (icall.eq.0) then
1537 do i=iatsc_s,iatsc_e
1543 dxi=dc_norm(1,nres+i)
1544 dyi=dc_norm(2,nres+i)
1545 dzi=dc_norm(3,nres+i)
1546 c dsci_inv=dsc_inv(itypi)
1547 dsci_inv=vbld_inv(i+nres)
1549 C Calculate SC interaction energy.
1551 do iint=1,nint_gr(i)
1552 do j=istart(i,iint),iend(i,iint)
1555 c dscj_inv=dsc_inv(itypj)
1556 dscj_inv=vbld_inv(j+nres)
1557 chi1=chi(itypi,itypj)
1558 chi2=chi(itypj,itypi)
1565 alf12=0.5D0*(alf1+alf2)
1566 C For diagnostics only!!!
1579 dxj=dc_norm(1,nres+j)
1580 dyj=dc_norm(2,nres+j)
1581 dzj=dc_norm(3,nres+j)
1582 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1583 cd if (icall.eq.0) then
1589 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1591 C Calculate whole angle-dependent part of epsilon and contributions
1592 C to its derivatives
1593 fac=(rrij*sigsq)**expon2
1594 e1=fac*fac*aa(itypi,itypj)
1595 e2=fac*bb(itypi,itypj)
1596 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1597 eps2der=evdwij*eps3rt
1598 eps3der=evdwij*eps2rt
1599 evdwij=evdwij*eps2rt*eps3rt
1601 if (bb(itypi,itypj).gt.0) then
1602 evdw_p=evdw_p+evdwij
1604 evdw_m=evdw_m+evdwij
1610 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1611 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1612 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1613 cd & restyp(itypi),i,restyp(itypj),j,
1614 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1615 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1616 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1619 C Calculate gradient components.
1620 e1=e1*eps1*eps2rt**2*eps3rt**2
1621 fac=-expon*(e1+evdwij)
1624 C Calculate radial part of the gradient
1628 C Calculate the angular part of the gradient and sum add the contributions
1629 C to the appropriate components of the Cartesian gradient.
1631 if (bb(itypi,itypj).gt.0) then
1645 C-----------------------------------------------------------------------------
1646 subroutine egb(evdw,evdw_p,evdw_m)
1648 C This subroutine calculates the interaction energy of nonbonded side chains
1649 C assuming the Gay-Berne potential of interaction.
1651 implicit real*8 (a-h,o-z)
1652 include 'DIMENSIONS'
1653 include 'COMMON.GEO'
1654 include 'COMMON.VAR'
1655 include 'COMMON.LOCAL'
1656 include 'COMMON.CHAIN'
1657 include 'COMMON.DERIV'
1658 include 'COMMON.NAMES'
1659 include 'COMMON.INTERACT'
1660 include 'COMMON.IOUNITS'
1661 include 'COMMON.CALC'
1662 include 'COMMON.CONTROL'
1663 include 'COMMON.SBRIDGE'
1666 ccccc energy_dec=.false.
1667 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1672 c if (icall.eq.0) lprn=.false.
1674 do i=iatsc_s,iatsc_e
1680 dxi=dc_norm(1,nres+i)
1681 dyi=dc_norm(2,nres+i)
1682 dzi=dc_norm(3,nres+i)
1683 c dsci_inv=dsc_inv(itypi)
1684 dsci_inv=vbld_inv(i+nres)
1685 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1686 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1688 C Calculate SC interaction energy.
1690 do iint=1,nint_gr(i)
1691 do j=istart(i,iint),iend(i,iint)
1692 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1693 call dyn_ssbond_ene(i,j,evdwij)
1695 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
1696 & 'evdw',i,j,evdwij,' ss'
1700 c dscj_inv=dsc_inv(itypj)
1701 dscj_inv=vbld_inv(j+nres)
1702 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1703 c & 1.0d0/vbld(j+nres)
1704 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1705 sig0ij=sigma(itypi,itypj)
1706 chi1=chi(itypi,itypj)
1707 chi2=chi(itypj,itypi)
1714 alf12=0.5D0*(alf1+alf2)
1715 C For diagnostics only!!!
1728 dxj=dc_norm(1,nres+j)
1729 dyj=dc_norm(2,nres+j)
1730 dzj=dc_norm(3,nres+j)
1731 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1732 c write (iout,*) "j",j," dc_norm",
1733 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1734 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1736 C Calculate angle-dependent terms of energy and contributions to their
1740 sig=sig0ij*dsqrt(sigsq)
1741 rij_shift=1.0D0/rij-sig+sig0ij
1742 c for diagnostics; uncomment
1743 c rij_shift=1.2*sig0ij
1744 C I hate to put IF's in the loops, but here don't have another choice!!!!
1745 if (rij_shift.le.0.0D0) then
1747 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1748 cd & restyp(itypi),i,restyp(itypj),j,
1749 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1753 c---------------------------------------------------------------
1754 rij_shift=1.0D0/rij_shift
1755 fac=rij_shift**expon
1756 e1=fac*fac*aa(itypi,itypj)
1757 e2=fac*bb(itypi,itypj)
1758 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1759 eps2der=evdwij*eps3rt
1760 eps3der=evdwij*eps2rt
1761 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1762 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1763 evdwij=evdwij*eps2rt*eps3rt
1765 if (bb(itypi,itypj).gt.0) then
1766 evdw_p=evdw_p+evdwij
1768 evdw_m=evdw_m+evdwij
1774 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1775 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1776 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1777 & restyp(itypi),i,restyp(itypj),j,
1778 & epsi,sigm,chi1,chi2,chip1,chip2,
1779 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1780 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1784 if (energy_dec) then
1785 write (iout,'(a6,2i5,0pf7.3)') 'evdw',i,j,evdwij
1788 C Calculate gradient components.
1789 e1=e1*eps1*eps2rt**2*eps3rt**2
1790 fac=-expon*(e1+evdwij)*rij_shift
1794 C Calculate the radial part of the gradient
1798 C Calculate angular part of the gradient.
1800 if (bb(itypi,itypj).gt.0) then
1812 c write (iout,*) "Number of loop steps in EGB:",ind
1813 cccc energy_dec=.false.
1816 C-----------------------------------------------------------------------------
1817 subroutine egbv(evdw,evdw_p,evdw_m)
1819 C This subroutine calculates the interaction energy of nonbonded side chains
1820 C assuming the Gay-Berne-Vorobjev potential of interaction.
1822 implicit real*8 (a-h,o-z)
1823 include 'DIMENSIONS'
1824 include 'COMMON.GEO'
1825 include 'COMMON.VAR'
1826 include 'COMMON.LOCAL'
1827 include 'COMMON.CHAIN'
1828 include 'COMMON.DERIV'
1829 include 'COMMON.NAMES'
1830 include 'COMMON.INTERACT'
1831 include 'COMMON.IOUNITS'
1832 include 'COMMON.CALC'
1833 common /srutu/ icall
1836 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1839 c if (icall.eq.0) lprn=.true.
1841 do i=iatsc_s,iatsc_e
1847 dxi=dc_norm(1,nres+i)
1848 dyi=dc_norm(2,nres+i)
1849 dzi=dc_norm(3,nres+i)
1850 c dsci_inv=dsc_inv(itypi)
1851 dsci_inv=vbld_inv(i+nres)
1853 C Calculate SC interaction energy.
1855 do iint=1,nint_gr(i)
1856 do j=istart(i,iint),iend(i,iint)
1859 c dscj_inv=dsc_inv(itypj)
1860 dscj_inv=vbld_inv(j+nres)
1861 sig0ij=sigma(itypi,itypj)
1862 r0ij=r0(itypi,itypj)
1863 chi1=chi(itypi,itypj)
1864 chi2=chi(itypj,itypi)
1871 alf12=0.5D0*(alf1+alf2)
1872 C For diagnostics only!!!
1885 dxj=dc_norm(1,nres+j)
1886 dyj=dc_norm(2,nres+j)
1887 dzj=dc_norm(3,nres+j)
1888 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1890 C Calculate angle-dependent terms of energy and contributions to their
1894 sig=sig0ij*dsqrt(sigsq)
1895 rij_shift=1.0D0/rij-sig+r0ij
1896 C I hate to put IF's in the loops, but here don't have another choice!!!!
1897 if (rij_shift.le.0.0D0) then
1902 c---------------------------------------------------------------
1903 rij_shift=1.0D0/rij_shift
1904 fac=rij_shift**expon
1905 e1=fac*fac*aa(itypi,itypj)
1906 e2=fac*bb(itypi,itypj)
1907 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1908 eps2der=evdwij*eps3rt
1909 eps3der=evdwij*eps2rt
1910 fac_augm=rrij**expon
1911 e_augm=augm(itypi,itypj)*fac_augm
1912 evdwij=evdwij*eps2rt*eps3rt
1914 if (bb(itypi,itypj).gt.0) then
1915 evdw_p=evdw_p+evdwij+e_augm
1917 evdw_m=evdw_m+evdwij+e_augm
1920 evdw=evdw+evdwij+e_augm
1923 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1924 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1925 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1926 & restyp(itypi),i,restyp(itypj),j,
1927 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1928 & chi1,chi2,chip1,chip2,
1929 & eps1,eps2rt**2,eps3rt**2,
1930 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1933 C Calculate gradient components.
1934 e1=e1*eps1*eps2rt**2*eps3rt**2
1935 fac=-expon*(e1+evdwij)*rij_shift
1937 fac=rij*fac-2*expon*rrij*e_augm
1938 C Calculate the radial part of the gradient
1942 C Calculate angular part of the gradient.
1944 if (bb(itypi,itypj).gt.0) then
1956 C-----------------------------------------------------------------------------
1957 subroutine sc_angular
1958 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1959 C om12. Called by ebp, egb, and egbv.
1961 include 'COMMON.CALC'
1962 include 'COMMON.IOUNITS'
1966 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1967 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1968 om12=dxi*dxj+dyi*dyj+dzi*dzj
1970 C Calculate eps1(om12) and its derivative in om12
1971 faceps1=1.0D0-om12*chiom12
1972 faceps1_inv=1.0D0/faceps1
1973 eps1=dsqrt(faceps1_inv)
1974 C Following variable is eps1*deps1/dom12
1975 eps1_om12=faceps1_inv*chiom12
1980 c write (iout,*) "om12",om12," eps1",eps1
1981 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1986 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1987 sigsq=1.0D0-facsig*faceps1_inv
1988 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1989 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1990 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1996 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1997 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1999 C Calculate eps2 and its derivatives in om1, om2, and om12.
2002 chipom12=chip12*om12
2003 facp=1.0D0-om12*chipom12
2005 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
2006 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
2007 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
2008 C Following variable is the square root of eps2
2009 eps2rt=1.0D0-facp1*facp_inv
2010 C Following three variables are the derivatives of the square root of eps
2011 C in om1, om2, and om12.
2012 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
2013 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
2014 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
2015 C Evaluate the "asymmetric" factor in the VDW constant, eps3
2016 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
2017 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
2018 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
2019 c & " eps2rt_om12",eps2rt_om12
2020 C Calculate whole angle-dependent part of epsilon and contributions
2021 C to its derivatives
2025 C----------------------------------------------------------------------------
2026 subroutine sc_grad_T
2027 implicit real*8 (a-h,o-z)
2028 include 'DIMENSIONS'
2029 include 'COMMON.CHAIN'
2030 include 'COMMON.DERIV'
2031 include 'COMMON.CALC'
2032 include 'COMMON.IOUNITS'
2033 double precision dcosom1(3),dcosom2(3)
2034 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2035 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2036 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2037 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2041 c eom12=evdwij*eps1_om12
2043 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2044 c & " sigder",sigder
2045 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2046 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2048 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2049 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2052 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2054 c write (iout,*) "gg",(gg(k),k=1,3)
2056 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
2057 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2058 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2059 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
2060 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2061 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2062 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2063 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2064 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2065 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2068 C Calculate the components of the gradient in DC and X
2072 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2076 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
2077 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
2082 C----------------------------------------------------------------------------
2084 implicit real*8 (a-h,o-z)
2085 include 'DIMENSIONS'
2086 include 'COMMON.CHAIN'
2087 include 'COMMON.DERIV'
2088 include 'COMMON.CALC'
2089 include 'COMMON.IOUNITS'
2090 double precision dcosom1(3),dcosom2(3)
2091 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2092 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2093 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2094 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2098 c eom12=evdwij*eps1_om12
2100 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2101 c & " sigder",sigder
2102 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2103 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2105 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2106 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2109 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2111 c write (iout,*) "gg",(gg(k),k=1,3)
2113 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2114 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2115 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2116 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2117 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2118 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2119 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2120 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2121 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2122 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2125 C Calculate the components of the gradient in DC and X
2129 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2133 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2134 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2138 C-----------------------------------------------------------------------
2139 subroutine e_softsphere(evdw)
2141 C This subroutine calculates the interaction energy of nonbonded side chains
2142 C assuming the LJ potential of interaction.
2144 implicit real*8 (a-h,o-z)
2145 include 'DIMENSIONS'
2146 parameter (accur=1.0d-10)
2147 include 'COMMON.GEO'
2148 include 'COMMON.VAR'
2149 include 'COMMON.LOCAL'
2150 include 'COMMON.CHAIN'
2151 include 'COMMON.DERIV'
2152 include 'COMMON.INTERACT'
2153 include 'COMMON.TORSION'
2154 include 'COMMON.SBRIDGE'
2155 include 'COMMON.NAMES'
2156 include 'COMMON.IOUNITS'
2157 include 'COMMON.CONTACTS'
2159 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2161 do i=iatsc_s,iatsc_e
2168 C Calculate SC interaction energy.
2170 do iint=1,nint_gr(i)
2171 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2172 cd & 'iend=',iend(i,iint)
2173 do j=istart(i,iint),iend(i,iint)
2178 rij=xj*xj+yj*yj+zj*zj
2179 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2180 r0ij=r0(itypi,itypj)
2182 c print *,i,j,r0ij,dsqrt(rij)
2183 if (rij.lt.r0ijsq) then
2184 evdwij=0.25d0*(rij-r0ijsq)**2
2192 C Calculate the components of the gradient in DC and X
2198 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2199 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2200 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2201 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2205 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2213 C--------------------------------------------------------------------------
2214 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2217 C Soft-sphere potential of p-p interaction
2219 implicit real*8 (a-h,o-z)
2220 include 'DIMENSIONS'
2221 include 'COMMON.CONTROL'
2222 include 'COMMON.IOUNITS'
2223 include 'COMMON.GEO'
2224 include 'COMMON.VAR'
2225 include 'COMMON.LOCAL'
2226 include 'COMMON.CHAIN'
2227 include 'COMMON.DERIV'
2228 include 'COMMON.INTERACT'
2229 include 'COMMON.CONTACTS'
2230 include 'COMMON.TORSION'
2231 include 'COMMON.VECTORS'
2232 include 'COMMON.FFIELD'
2234 cd write(iout,*) 'In EELEC_soft_sphere'
2241 do i=iatel_s,iatel_e
2245 xmedi=c(1,i)+0.5d0*dxi
2246 ymedi=c(2,i)+0.5d0*dyi
2247 zmedi=c(3,i)+0.5d0*dzi
2249 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2250 do j=ielstart(i),ielend(i)
2254 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2255 r0ij=rpp(iteli,itelj)
2260 xj=c(1,j)+0.5D0*dxj-xmedi
2261 yj=c(2,j)+0.5D0*dyj-ymedi
2262 zj=c(3,j)+0.5D0*dzj-zmedi
2263 rij=xj*xj+yj*yj+zj*zj
2264 if (rij.lt.r0ijsq) then
2265 evdw1ij=0.25d0*(rij-r0ijsq)**2
2273 C Calculate contributions to the Cartesian gradient.
2279 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2280 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2283 * Loop over residues i+1 thru j-1.
2287 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2292 cgrad do i=nnt,nct-1
2294 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2296 cgrad do j=i+1,nct-1
2298 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2304 c------------------------------------------------------------------------------
2305 subroutine vec_and_deriv
2306 implicit real*8 (a-h,o-z)
2307 include 'DIMENSIONS'
2311 include 'COMMON.IOUNITS'
2312 include 'COMMON.GEO'
2313 include 'COMMON.VAR'
2314 include 'COMMON.LOCAL'
2315 include 'COMMON.CHAIN'
2316 include 'COMMON.VECTORS'
2317 include 'COMMON.SETUP'
2318 include 'COMMON.TIME1'
2319 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2320 C Compute the local reference systems. For reference system (i), the
2321 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2322 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2324 do i=ivec_start,ivec_end
2328 if (i.eq.nres-1) then
2329 C Case of the last full residue
2330 C Compute the Z-axis
2331 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2332 costh=dcos(pi-theta(nres))
2333 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2337 C Compute the derivatives of uz
2339 uzder(2,1,1)=-dc_norm(3,i-1)
2340 uzder(3,1,1)= dc_norm(2,i-1)
2341 uzder(1,2,1)= dc_norm(3,i-1)
2343 uzder(3,2,1)=-dc_norm(1,i-1)
2344 uzder(1,3,1)=-dc_norm(2,i-1)
2345 uzder(2,3,1)= dc_norm(1,i-1)
2348 uzder(2,1,2)= dc_norm(3,i)
2349 uzder(3,1,2)=-dc_norm(2,i)
2350 uzder(1,2,2)=-dc_norm(3,i)
2352 uzder(3,2,2)= dc_norm(1,i)
2353 uzder(1,3,2)= dc_norm(2,i)
2354 uzder(2,3,2)=-dc_norm(1,i)
2356 C Compute the Y-axis
2359 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2361 C Compute the derivatives of uy
2364 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2365 & -dc_norm(k,i)*dc_norm(j,i-1)
2366 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2368 uyder(j,j,1)=uyder(j,j,1)-costh
2369 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2374 uygrad(l,k,j,i)=uyder(l,k,j)
2375 uzgrad(l,k,j,i)=uzder(l,k,j)
2379 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2380 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2381 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2382 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2385 C Compute the Z-axis
2386 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2387 costh=dcos(pi-theta(i+2))
2388 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2392 C Compute the derivatives of uz
2394 uzder(2,1,1)=-dc_norm(3,i+1)
2395 uzder(3,1,1)= dc_norm(2,i+1)
2396 uzder(1,2,1)= dc_norm(3,i+1)
2398 uzder(3,2,1)=-dc_norm(1,i+1)
2399 uzder(1,3,1)=-dc_norm(2,i+1)
2400 uzder(2,3,1)= dc_norm(1,i+1)
2403 uzder(2,1,2)= dc_norm(3,i)
2404 uzder(3,1,2)=-dc_norm(2,i)
2405 uzder(1,2,2)=-dc_norm(3,i)
2407 uzder(3,2,2)= dc_norm(1,i)
2408 uzder(1,3,2)= dc_norm(2,i)
2409 uzder(2,3,2)=-dc_norm(1,i)
2411 C Compute the Y-axis
2414 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2416 C Compute the derivatives of uy
2419 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2420 & -dc_norm(k,i)*dc_norm(j,i+1)
2421 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2423 uyder(j,j,1)=uyder(j,j,1)-costh
2424 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2429 uygrad(l,k,j,i)=uyder(l,k,j)
2430 uzgrad(l,k,j,i)=uzder(l,k,j)
2434 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2435 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2436 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2437 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2441 vbld_inv_temp(1)=vbld_inv(i+1)
2442 if (i.lt.nres-1) then
2443 vbld_inv_temp(2)=vbld_inv(i+2)
2445 vbld_inv_temp(2)=vbld_inv(i)
2450 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2451 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2456 #if defined(PARVEC) && defined(MPI)
2457 if (nfgtasks1.gt.1) then
2459 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2460 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2461 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2462 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2463 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2465 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2466 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2468 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2469 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2470 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2471 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2472 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2473 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2474 time_gather=time_gather+MPI_Wtime()-time00
2476 c if (fg_rank.eq.0) then
2477 c write (iout,*) "Arrays UY and UZ"
2479 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2486 C-----------------------------------------------------------------------------
2487 subroutine check_vecgrad
2488 implicit real*8 (a-h,o-z)
2489 include 'DIMENSIONS'
2490 include 'COMMON.IOUNITS'
2491 include 'COMMON.GEO'
2492 include 'COMMON.VAR'
2493 include 'COMMON.LOCAL'
2494 include 'COMMON.CHAIN'
2495 include 'COMMON.VECTORS'
2496 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2497 dimension uyt(3,maxres),uzt(3,maxres)
2498 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2499 double precision delta /1.0d-7/
2502 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2503 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2504 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2505 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2506 cd & (dc_norm(if90,i),if90=1,3)
2507 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2508 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2509 cd write(iout,'(a)')
2515 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2516 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2529 cd write (iout,*) 'i=',i
2531 erij(k)=dc_norm(k,i)
2535 dc_norm(k,i)=erij(k)
2537 dc_norm(j,i)=dc_norm(j,i)+delta
2538 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2540 c dc_norm(k,i)=dc_norm(k,i)/fac
2542 c write (iout,*) (dc_norm(k,i),k=1,3)
2543 c write (iout,*) (erij(k),k=1,3)
2546 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2547 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2548 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2549 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2551 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2552 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2553 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2556 dc_norm(k,i)=erij(k)
2559 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2560 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2561 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2562 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2563 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2564 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2565 cd write (iout,'(a)')
2570 C--------------------------------------------------------------------------
2571 subroutine set_matrices
2572 implicit real*8 (a-h,o-z)
2573 include 'DIMENSIONS'
2576 include "COMMON.SETUP"
2578 integer status(MPI_STATUS_SIZE)
2580 include 'COMMON.IOUNITS'
2581 include 'COMMON.GEO'
2582 include 'COMMON.VAR'
2583 include 'COMMON.LOCAL'
2584 include 'COMMON.CHAIN'
2585 include 'COMMON.DERIV'
2586 include 'COMMON.INTERACT'
2587 include 'COMMON.CONTACTS'
2588 include 'COMMON.TORSION'
2589 include 'COMMON.VECTORS'
2590 include 'COMMON.FFIELD'
2591 double precision auxvec(2),auxmat(2,2)
2593 C Compute the virtual-bond-torsional-angle dependent quantities needed
2594 C to calculate the el-loc multibody terms of various order.
2597 do i=ivec_start+2,ivec_end+2
2601 if (i .lt. nres+1) then
2638 if (i .gt. 3 .and. i .lt. nres+1) then
2639 obrot_der(1,i-2)=-sin1
2640 obrot_der(2,i-2)= cos1
2641 Ugder(1,1,i-2)= sin1
2642 Ugder(1,2,i-2)=-cos1
2643 Ugder(2,1,i-2)=-cos1
2644 Ugder(2,2,i-2)=-sin1
2647 obrot2_der(1,i-2)=-dwasin2
2648 obrot2_der(2,i-2)= dwacos2
2649 Ug2der(1,1,i-2)= dwasin2
2650 Ug2der(1,2,i-2)=-dwacos2
2651 Ug2der(2,1,i-2)=-dwacos2
2652 Ug2der(2,2,i-2)=-dwasin2
2654 obrot_der(1,i-2)=0.0d0
2655 obrot_der(2,i-2)=0.0d0
2656 Ugder(1,1,i-2)=0.0d0
2657 Ugder(1,2,i-2)=0.0d0
2658 Ugder(2,1,i-2)=0.0d0
2659 Ugder(2,2,i-2)=0.0d0
2660 obrot2_der(1,i-2)=0.0d0
2661 obrot2_der(2,i-2)=0.0d0
2662 Ug2der(1,1,i-2)=0.0d0
2663 Ug2der(1,2,i-2)=0.0d0
2664 Ug2der(2,1,i-2)=0.0d0
2665 Ug2der(2,2,i-2)=0.0d0
2667 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2668 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2669 iti = itortyp(itype(i-2))
2673 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2674 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2675 iti1 = itortyp(itype(i-1))
2679 cd write (iout,*) '*******i',i,' iti1',iti
2680 cd write (iout,*) 'b1',b1(:,iti)
2681 cd write (iout,*) 'b2',b2(:,iti)
2682 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2683 c if (i .gt. iatel_s+2) then
2684 if (i .gt. nnt+2) then
2685 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2686 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2687 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2689 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2690 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2691 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2692 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2693 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2704 DtUg2(l,k,i-2)=0.0d0
2708 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2709 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2711 muder(k,i-2)=Ub2der(k,i-2)
2713 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2714 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2715 iti1 = itortyp(itype(i-1))
2720 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2722 cd write (iout,*) 'mu ',mu(:,i-2)
2723 cd write (iout,*) 'mu1',mu1(:,i-2)
2724 cd write (iout,*) 'mu2',mu2(:,i-2)
2725 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2727 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2728 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2729 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2730 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2731 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2732 C Vectors and matrices dependent on a single virtual-bond dihedral.
2733 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2734 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2735 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2736 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2737 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2738 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2739 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2740 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2741 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2744 C Matrices dependent on two consecutive virtual-bond dihedrals.
2745 C The order of matrices is from left to right.
2746 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2748 c do i=max0(ivec_start,2),ivec_end
2750 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2751 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2752 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2753 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2754 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2755 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2756 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2757 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2760 #if defined(MPI) && defined(PARMAT)
2762 c if (fg_rank.eq.0) then
2763 write (iout,*) "Arrays UG and UGDER before GATHER"
2765 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2766 & ((ug(l,k,i),l=1,2),k=1,2),
2767 & ((ugder(l,k,i),l=1,2),k=1,2)
2769 write (iout,*) "Arrays UG2 and UG2DER"
2771 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2772 & ((ug2(l,k,i),l=1,2),k=1,2),
2773 & ((ug2der(l,k,i),l=1,2),k=1,2)
2775 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2777 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2778 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2779 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2781 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2783 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2784 & costab(i),sintab(i),costab2(i),sintab2(i)
2786 write (iout,*) "Array MUDER"
2788 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2792 if (nfgtasks.gt.1) then
2794 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2795 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2796 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2798 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2799 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2801 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2802 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2804 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2805 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2807 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2808 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2810 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2811 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2813 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2814 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2816 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2817 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2818 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2819 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2820 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2821 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2822 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2823 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2824 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2825 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2826 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2827 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2828 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2830 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2831 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2833 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2834 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2836 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2837 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2839 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2840 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2842 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2843 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2845 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2846 & ivec_count(fg_rank1),
2847 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2849 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2850 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2852 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2853 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2855 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2856 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2858 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2859 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2861 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2862 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2864 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2865 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2867 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2868 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2870 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2871 & ivec_count(fg_rank1),
2872 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2874 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2875 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2877 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2878 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2880 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2881 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2883 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2884 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2886 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2887 & ivec_count(fg_rank1),
2888 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2890 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2891 & ivec_count(fg_rank1),
2892 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2894 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2895 & ivec_count(fg_rank1),
2896 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2897 & MPI_MAT2,FG_COMM1,IERR)
2898 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2899 & ivec_count(fg_rank1),
2900 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2901 & MPI_MAT2,FG_COMM1,IERR)
2904 c Passes matrix info through the ring
2907 if (irecv.lt.0) irecv=nfgtasks1-1
2910 if (inext.ge.nfgtasks1) inext=0
2912 c write (iout,*) "isend",isend," irecv",irecv
2914 lensend=lentyp(isend)
2915 lenrecv=lentyp(irecv)
2916 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2917 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2918 c & MPI_ROTAT1(lensend),inext,2200+isend,
2919 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2920 c & iprev,2200+irecv,FG_COMM,status,IERR)
2921 c write (iout,*) "Gather ROTAT1"
2923 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2924 c & MPI_ROTAT2(lensend),inext,3300+isend,
2925 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2926 c & iprev,3300+irecv,FG_COMM,status,IERR)
2927 c write (iout,*) "Gather ROTAT2"
2929 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2930 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2931 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2932 & iprev,4400+irecv,FG_COMM,status,IERR)
2933 c write (iout,*) "Gather ROTAT_OLD"
2935 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2936 & MPI_PRECOMP11(lensend),inext,5500+isend,
2937 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2938 & iprev,5500+irecv,FG_COMM,status,IERR)
2939 c write (iout,*) "Gather PRECOMP11"
2941 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2942 & MPI_PRECOMP12(lensend),inext,6600+isend,
2943 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2944 & iprev,6600+irecv,FG_COMM,status,IERR)
2945 c write (iout,*) "Gather PRECOMP12"
2947 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2949 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2950 & MPI_ROTAT2(lensend),inext,7700+isend,
2951 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2952 & iprev,7700+irecv,FG_COMM,status,IERR)
2953 c write (iout,*) "Gather PRECOMP21"
2955 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2956 & MPI_PRECOMP22(lensend),inext,8800+isend,
2957 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2958 & iprev,8800+irecv,FG_COMM,status,IERR)
2959 c write (iout,*) "Gather PRECOMP22"
2961 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2962 & MPI_PRECOMP23(lensend),inext,9900+isend,
2963 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2964 & MPI_PRECOMP23(lenrecv),
2965 & iprev,9900+irecv,FG_COMM,status,IERR)
2966 c write (iout,*) "Gather PRECOMP23"
2971 if (irecv.lt.0) irecv=nfgtasks1-1
2974 time_gather=time_gather+MPI_Wtime()-time00
2977 c if (fg_rank.eq.0) then
2978 write (iout,*) "Arrays UG and UGDER"
2980 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2981 & ((ug(l,k,i),l=1,2),k=1,2),
2982 & ((ugder(l,k,i),l=1,2),k=1,2)
2984 write (iout,*) "Arrays UG2 and UG2DER"
2986 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2987 & ((ug2(l,k,i),l=1,2),k=1,2),
2988 & ((ug2der(l,k,i),l=1,2),k=1,2)
2990 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2992 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2993 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2994 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2996 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2998 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2999 & costab(i),sintab(i),costab2(i),sintab2(i)
3001 write (iout,*) "Array MUDER"
3003 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
3009 cd iti = itortyp(itype(i))
3012 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
3013 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
3018 C--------------------------------------------------------------------------
3019 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
3021 C This subroutine calculates the average interaction energy and its gradient
3022 C in the virtual-bond vectors between non-adjacent peptide groups, based on
3023 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
3024 C The potential depends both on the distance of peptide-group centers and on
3025 C the orientation of the CA-CA virtual bonds.
3027 implicit real*8 (a-h,o-z)
3031 include 'DIMENSIONS'
3032 include 'COMMON.CONTROL'
3033 include 'COMMON.SETUP'
3034 include 'COMMON.IOUNITS'
3035 include 'COMMON.GEO'
3036 include 'COMMON.VAR'
3037 include 'COMMON.LOCAL'
3038 include 'COMMON.CHAIN'
3039 include 'COMMON.DERIV'
3040 include 'COMMON.INTERACT'
3041 include 'COMMON.CONTACTS'
3042 include 'COMMON.TORSION'
3043 include 'COMMON.VECTORS'
3044 include 'COMMON.FFIELD'
3045 include 'COMMON.TIME1'
3046 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3047 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3048 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3049 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3050 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3051 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3053 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3055 double precision scal_el /1.0d0/
3057 double precision scal_el /0.5d0/
3060 C 13-go grudnia roku pamietnego...
3061 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3062 & 0.0d0,1.0d0,0.0d0,
3063 & 0.0d0,0.0d0,1.0d0/
3064 cd write(iout,*) 'In EELEC'
3066 cd write(iout,*) 'Type',i
3067 cd write(iout,*) 'B1',B1(:,i)
3068 cd write(iout,*) 'B2',B2(:,i)
3069 cd write(iout,*) 'CC',CC(:,:,i)
3070 cd write(iout,*) 'DD',DD(:,:,i)
3071 cd write(iout,*) 'EE',EE(:,:,i)
3073 cd call check_vecgrad
3075 if (icheckgrad.eq.1) then
3077 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
3079 dc_norm(k,i)=dc(k,i)*fac
3081 c write (iout,*) 'i',i,' fac',fac
3084 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3085 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
3086 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
3087 c call vec_and_deriv
3093 time_mat=time_mat+MPI_Wtime()-time01
3097 cd write (iout,*) 'i=',i
3099 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
3102 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
3103 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3116 cd print '(a)','Enter EELEC'
3117 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3119 gel_loc_loc(i)=0.0d0
3124 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3126 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3128 do i=iturn3_start,iturn3_end
3132 dx_normi=dc_norm(1,i)
3133 dy_normi=dc_norm(2,i)
3134 dz_normi=dc_norm(3,i)
3135 xmedi=c(1,i)+0.5d0*dxi
3136 ymedi=c(2,i)+0.5d0*dyi
3137 zmedi=c(3,i)+0.5d0*dzi
3139 call eelecij(i,i+2,ees,evdw1,eel_loc)
3140 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3141 num_cont_hb(i)=num_conti
3143 do i=iturn4_start,iturn4_end
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 num_conti=num_cont_hb(i)
3154 call eelecij(i,i+3,ees,evdw1,eel_loc)
3155 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3156 num_cont_hb(i)=num_conti
3159 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3161 do i=iatel_s,iatel_e
3165 dx_normi=dc_norm(1,i)
3166 dy_normi=dc_norm(2,i)
3167 dz_normi=dc_norm(3,i)
3168 xmedi=c(1,i)+0.5d0*dxi
3169 ymedi=c(2,i)+0.5d0*dyi
3170 zmedi=c(3,i)+0.5d0*dzi
3171 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3172 num_conti=num_cont_hb(i)
3173 do j=ielstart(i),ielend(i)
3174 call eelecij(i,j,ees,evdw1,eel_loc)
3176 num_cont_hb(i)=num_conti
3178 c write (iout,*) "Number of loop steps in EELEC:",ind
3180 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3181 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3183 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3184 ccc eel_loc=eel_loc+eello_turn3
3185 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3188 C-------------------------------------------------------------------------------
3189 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3190 implicit real*8 (a-h,o-z)
3191 include 'DIMENSIONS'
3195 include 'COMMON.CONTROL'
3196 include 'COMMON.IOUNITS'
3197 include 'COMMON.GEO'
3198 include 'COMMON.VAR'
3199 include 'COMMON.LOCAL'
3200 include 'COMMON.CHAIN'
3201 include 'COMMON.DERIV'
3202 include 'COMMON.INTERACT'
3203 include 'COMMON.CONTACTS'
3204 include 'COMMON.TORSION'
3205 include 'COMMON.VECTORS'
3206 include 'COMMON.FFIELD'
3207 include 'COMMON.TIME1'
3208 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3209 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3210 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3211 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3212 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3213 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3215 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3217 double precision scal_el /1.0d0/
3219 double precision scal_el /0.5d0/
3222 C 13-go grudnia roku pamietnego...
3223 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3224 & 0.0d0,1.0d0,0.0d0,
3225 & 0.0d0,0.0d0,1.0d0/
3226 c time00=MPI_Wtime()
3227 cd write (iout,*) "eelecij",i,j
3231 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3232 aaa=app(iteli,itelj)
3233 bbb=bpp(iteli,itelj)
3234 ael6i=ael6(iteli,itelj)
3235 ael3i=ael3(iteli,itelj)
3239 dx_normj=dc_norm(1,j)
3240 dy_normj=dc_norm(2,j)
3241 dz_normj=dc_norm(3,j)
3242 xj=c(1,j)+0.5D0*dxj-xmedi
3243 yj=c(2,j)+0.5D0*dyj-ymedi
3244 zj=c(3,j)+0.5D0*dzj-zmedi
3245 rij=xj*xj+yj*yj+zj*zj
3251 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3252 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3253 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3254 fac=cosa-3.0D0*cosb*cosg
3256 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3257 if (j.eq.i+2) ev1=scal_el*ev1
3262 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3265 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3266 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3269 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3270 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3271 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3272 cd & xmedi,ymedi,zmedi,xj,yj,zj
3274 if (energy_dec) then
3275 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3276 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3280 C Calculate contributions to the Cartesian gradient.
3283 facvdw=-6*rrmij*(ev1+evdwij)
3284 facel=-3*rrmij*(el1+eesij)
3290 * Radial derivatives. First process both termini of the fragment (i,j)
3296 c ghalf=0.5D0*ggg(k)
3297 c gelc(k,i)=gelc(k,i)+ghalf
3298 c gelc(k,j)=gelc(k,j)+ghalf
3300 c 9/28/08 AL Gradient compotents will be summed only at the end
3302 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3303 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3306 * Loop over residues i+1 thru j-1.
3310 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3317 c ghalf=0.5D0*ggg(k)
3318 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3319 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3321 c 9/28/08 AL Gradient compotents will be summed only at the end
3323 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3324 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3327 * Loop over residues i+1 thru j-1.
3331 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3338 fac=-3*rrmij*(facvdw+facvdw+facel)
3343 * Radial derivatives. First process both termini of the fragment (i,j)
3349 c ghalf=0.5D0*ggg(k)
3350 c gelc(k,i)=gelc(k,i)+ghalf
3351 c gelc(k,j)=gelc(k,j)+ghalf
3353 c 9/28/08 AL Gradient compotents will be summed only at the end
3355 gelc_long(k,j)=gelc(k,j)+ggg(k)
3356 gelc_long(k,i)=gelc(k,i)-ggg(k)
3359 * Loop over residues i+1 thru j-1.
3363 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3366 c 9/28/08 AL Gradient compotents will be summed only at the end
3371 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3372 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3378 ecosa=2.0D0*fac3*fac1+fac4
3381 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3382 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3384 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3385 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3387 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3388 cd & (dcosg(k),k=1,3)
3390 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3393 c ghalf=0.5D0*ggg(k)
3394 c gelc(k,i)=gelc(k,i)+ghalf
3395 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3396 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3397 c gelc(k,j)=gelc(k,j)+ghalf
3398 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3399 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3403 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3408 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3409 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3411 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3412 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3413 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3414 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3416 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3417 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3418 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3420 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3421 C energy of a peptide unit is assumed in the form of a second-order
3422 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3423 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3424 C are computed for EVERY pair of non-contiguous peptide groups.
3426 if (j.lt.nres-1) then
3437 muij(kkk)=mu(k,i)*mu(l,j)
3440 cd write (iout,*) 'EELEC: i',i,' j',j
3441 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3442 cd write(iout,*) 'muij',muij
3443 ury=scalar(uy(1,i),erij)
3444 urz=scalar(uz(1,i),erij)
3445 vry=scalar(uy(1,j),erij)
3446 vrz=scalar(uz(1,j),erij)
3447 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3448 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3449 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3450 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3451 fac=dsqrt(-ael6i)*r3ij
3456 cd write (iout,'(4i5,4f10.5)')
3457 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3458 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3459 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3460 cd & uy(:,j),uz(:,j)
3461 cd write (iout,'(4f10.5)')
3462 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3463 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3464 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3465 cd write (iout,'(9f10.5/)')
3466 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3467 C Derivatives of the elements of A in virtual-bond vectors
3468 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3470 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3471 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3472 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3473 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3474 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3475 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3476 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3477 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3478 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3479 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3480 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3481 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3483 C Compute radial contributions to the gradient
3501 C Add the contributions coming from er
3504 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3505 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3506 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3507 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3510 C Derivatives in DC(i)
3511 cgrad ghalf1=0.5d0*agg(k,1)
3512 cgrad ghalf2=0.5d0*agg(k,2)
3513 cgrad ghalf3=0.5d0*agg(k,3)
3514 cgrad ghalf4=0.5d0*agg(k,4)
3515 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3516 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3517 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3518 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3519 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3520 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3521 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3522 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3523 C Derivatives in DC(i+1)
3524 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3525 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3526 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3527 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3528 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3529 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3530 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3531 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3532 C Derivatives in DC(j)
3533 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3534 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3535 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3536 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3537 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3538 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3539 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3540 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3541 C Derivatives in DC(j+1) or DC(nres-1)
3542 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3543 & -3.0d0*vryg(k,3)*ury)
3544 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3545 & -3.0d0*vrzg(k,3)*ury)
3546 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3547 & -3.0d0*vryg(k,3)*urz)
3548 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3549 & -3.0d0*vrzg(k,3)*urz)
3550 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3552 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3565 aggi(k,l)=-aggi(k,l)
3566 aggi1(k,l)=-aggi1(k,l)
3567 aggj(k,l)=-aggj(k,l)
3568 aggj1(k,l)=-aggj1(k,l)
3571 if (j.lt.nres-1) then
3577 aggi(k,l)=-aggi(k,l)
3578 aggi1(k,l)=-aggi1(k,l)
3579 aggj(k,l)=-aggj(k,l)
3580 aggj1(k,l)=-aggj1(k,l)
3591 aggi(k,l)=-aggi(k,l)
3592 aggi1(k,l)=-aggi1(k,l)
3593 aggj(k,l)=-aggj(k,l)
3594 aggj1(k,l)=-aggj1(k,l)
3599 IF (wel_loc.gt.0.0d0) THEN
3600 C Contribution to the local-electrostatic energy coming from the i-j pair
3601 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3603 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3605 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3606 & 'eelloc',i,j,eel_loc_ij
3608 eel_loc=eel_loc+eel_loc_ij
3609 C Partial derivatives in virtual-bond dihedral angles gamma
3611 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3612 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3613 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3614 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3615 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3616 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3617 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3619 ggg(l)=agg(l,1)*muij(1)+
3620 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3621 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3622 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3623 cgrad ghalf=0.5d0*ggg(l)
3624 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3625 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3629 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3632 C Remaining derivatives of eello
3634 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3635 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3636 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3637 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3638 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3639 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3640 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3641 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3644 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3645 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3646 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3647 & .and. num_conti.le.maxconts) then
3648 c write (iout,*) i,j," entered corr"
3650 C Calculate the contact function. The ith column of the array JCONT will
3651 C contain the numbers of atoms that make contacts with the atom I (of numbers
3652 C greater than I). The arrays FACONT and GACONT will contain the values of
3653 C the contact function and its derivative.
3654 c r0ij=1.02D0*rpp(iteli,itelj)
3655 c r0ij=1.11D0*rpp(iteli,itelj)
3656 r0ij=2.20D0*rpp(iteli,itelj)
3657 c r0ij=1.55D0*rpp(iteli,itelj)
3658 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3659 if (fcont.gt.0.0D0) then
3660 num_conti=num_conti+1
3661 if (num_conti.gt.maxconts) then
3662 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3663 & ' will skip next contacts for this conf.'
3665 jcont_hb(num_conti,i)=j
3666 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3667 cd & " jcont_hb",jcont_hb(num_conti,i)
3668 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3669 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3670 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3672 d_cont(num_conti,i)=rij
3673 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3674 C --- Electrostatic-interaction matrix ---
3675 a_chuj(1,1,num_conti,i)=a22
3676 a_chuj(1,2,num_conti,i)=a23
3677 a_chuj(2,1,num_conti,i)=a32
3678 a_chuj(2,2,num_conti,i)=a33
3679 C --- Gradient of rij
3681 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3688 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3689 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3690 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3691 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3692 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3697 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3698 C Calculate contact energies
3700 wij=cosa-3.0D0*cosb*cosg
3703 c fac3=dsqrt(-ael6i)/r0ij**3
3704 fac3=dsqrt(-ael6i)*r3ij
3705 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3706 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3707 if (ees0tmp.gt.0) then
3708 ees0pij=dsqrt(ees0tmp)
3712 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3713 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3714 if (ees0tmp.gt.0) then
3715 ees0mij=dsqrt(ees0tmp)
3720 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3721 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3722 C Diagnostics. Comment out or remove after debugging!
3723 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3724 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3725 c ees0m(num_conti,i)=0.0D0
3727 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3728 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3729 C Angular derivatives of the contact function
3730 ees0pij1=fac3/ees0pij
3731 ees0mij1=fac3/ees0mij
3732 fac3p=-3.0D0*fac3*rrmij
3733 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3734 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3736 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3737 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3738 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3739 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3740 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3741 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3742 ecosap=ecosa1+ecosa2
3743 ecosbp=ecosb1+ecosb2
3744 ecosgp=ecosg1+ecosg2
3745 ecosam=ecosa1-ecosa2
3746 ecosbm=ecosb1-ecosb2
3747 ecosgm=ecosg1-ecosg2
3756 facont_hb(num_conti,i)=fcont
3757 fprimcont=fprimcont/rij
3758 cd facont_hb(num_conti,i)=1.0D0
3759 C Following line is for diagnostics.
3762 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3763 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3766 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3767 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3769 gggp(1)=gggp(1)+ees0pijp*xj
3770 gggp(2)=gggp(2)+ees0pijp*yj
3771 gggp(3)=gggp(3)+ees0pijp*zj
3772 gggm(1)=gggm(1)+ees0mijp*xj
3773 gggm(2)=gggm(2)+ees0mijp*yj
3774 gggm(3)=gggm(3)+ees0mijp*zj
3775 C Derivatives due to the contact function
3776 gacont_hbr(1,num_conti,i)=fprimcont*xj
3777 gacont_hbr(2,num_conti,i)=fprimcont*yj
3778 gacont_hbr(3,num_conti,i)=fprimcont*zj
3781 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3782 c following the change of gradient-summation algorithm.
3784 cgrad ghalfp=0.5D0*gggp(k)
3785 cgrad ghalfm=0.5D0*gggm(k)
3786 gacontp_hb1(k,num_conti,i)=!ghalfp
3787 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3788 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3789 gacontp_hb2(k,num_conti,i)=!ghalfp
3790 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3791 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3792 gacontp_hb3(k,num_conti,i)=gggp(k)
3793 gacontm_hb1(k,num_conti,i)=!ghalfm
3794 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3795 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3796 gacontm_hb2(k,num_conti,i)=!ghalfm
3797 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3798 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3799 gacontm_hb3(k,num_conti,i)=gggm(k)
3801 C Diagnostics. Comment out or remove after debugging!
3803 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3804 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3805 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3806 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3807 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3808 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3811 endif ! num_conti.le.maxconts
3814 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3817 ghalf=0.5d0*agg(l,k)
3818 aggi(l,k)=aggi(l,k)+ghalf
3819 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3820 aggj(l,k)=aggj(l,k)+ghalf
3823 if (j.eq.nres-1 .and. i.lt.j-2) then
3826 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3831 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3834 C-----------------------------------------------------------------------------
3835 subroutine eturn3(i,eello_turn3)
3836 C Third- and fourth-order contributions from turns
3837 implicit real*8 (a-h,o-z)
3838 include 'DIMENSIONS'
3839 include 'COMMON.IOUNITS'
3840 include 'COMMON.GEO'
3841 include 'COMMON.VAR'
3842 include 'COMMON.LOCAL'
3843 include 'COMMON.CHAIN'
3844 include 'COMMON.DERIV'
3845 include 'COMMON.INTERACT'
3846 include 'COMMON.CONTACTS'
3847 include 'COMMON.TORSION'
3848 include 'COMMON.VECTORS'
3849 include 'COMMON.FFIELD'
3850 include 'COMMON.CONTROL'
3852 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3853 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3854 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3855 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3856 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3857 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3858 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3861 c write (iout,*) "eturn3",i,j,j1,j2
3866 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3868 C Third-order contributions
3875 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3876 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3877 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3878 call transpose2(auxmat(1,1),auxmat1(1,1))
3879 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3880 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3881 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3882 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3883 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3884 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3885 cd & ' eello_turn3_num',4*eello_turn3_num
3886 C Derivatives in gamma(i)
3887 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3888 call transpose2(auxmat2(1,1),auxmat3(1,1))
3889 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3890 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3891 C Derivatives in gamma(i+1)
3892 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3893 call transpose2(auxmat2(1,1),auxmat3(1,1))
3894 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3895 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3896 & +0.5d0*(pizda(1,1)+pizda(2,2))
3897 C Cartesian derivatives
3899 c ghalf1=0.5d0*agg(l,1)
3900 c ghalf2=0.5d0*agg(l,2)
3901 c ghalf3=0.5d0*agg(l,3)
3902 c ghalf4=0.5d0*agg(l,4)
3903 a_temp(1,1)=aggi(l,1)!+ghalf1
3904 a_temp(1,2)=aggi(l,2)!+ghalf2
3905 a_temp(2,1)=aggi(l,3)!+ghalf3
3906 a_temp(2,2)=aggi(l,4)!+ghalf4
3907 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3908 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3909 & +0.5d0*(pizda(1,1)+pizda(2,2))
3910 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3911 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3912 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3913 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3914 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3915 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3916 & +0.5d0*(pizda(1,1)+pizda(2,2))
3917 a_temp(1,1)=aggj(l,1)!+ghalf1
3918 a_temp(1,2)=aggj(l,2)!+ghalf2
3919 a_temp(2,1)=aggj(l,3)!+ghalf3
3920 a_temp(2,2)=aggj(l,4)!+ghalf4
3921 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3922 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3923 & +0.5d0*(pizda(1,1)+pizda(2,2))
3924 a_temp(1,1)=aggj1(l,1)
3925 a_temp(1,2)=aggj1(l,2)
3926 a_temp(2,1)=aggj1(l,3)
3927 a_temp(2,2)=aggj1(l,4)
3928 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3929 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3930 & +0.5d0*(pizda(1,1)+pizda(2,2))
3934 C-------------------------------------------------------------------------------
3935 subroutine eturn4(i,eello_turn4)
3936 C Third- and fourth-order contributions from turns
3937 implicit real*8 (a-h,o-z)
3938 include 'DIMENSIONS'
3939 include 'COMMON.IOUNITS'
3940 include 'COMMON.GEO'
3941 include 'COMMON.VAR'
3942 include 'COMMON.LOCAL'
3943 include 'COMMON.CHAIN'
3944 include 'COMMON.DERIV'
3945 include 'COMMON.INTERACT'
3946 include 'COMMON.CONTACTS'
3947 include 'COMMON.TORSION'
3948 include 'COMMON.VECTORS'
3949 include 'COMMON.FFIELD'
3950 include 'COMMON.CONTROL'
3952 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3953 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3954 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3955 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3956 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3957 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3958 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3961 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3963 C Fourth-order contributions
3971 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3972 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3973 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3978 iti1=itortyp(itype(i+1))
3979 iti2=itortyp(itype(i+2))
3980 iti3=itortyp(itype(i+3))
3981 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3982 call transpose2(EUg(1,1,i+1),e1t(1,1))
3983 call transpose2(Eug(1,1,i+2),e2t(1,1))
3984 call transpose2(Eug(1,1,i+3),e3t(1,1))
3985 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3986 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3987 s1=scalar2(b1(1,iti2),auxvec(1))
3988 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3989 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3990 s2=scalar2(b1(1,iti1),auxvec(1))
3991 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3992 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3993 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3994 eello_turn4=eello_turn4-(s1+s2+s3)
3995 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3996 & 'eturn4',i,j,-(s1+s2+s3)
3997 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3998 cd & ' eello_turn4_num',8*eello_turn4_num
3999 C Derivatives in gamma(i)
4000 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
4001 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
4002 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
4003 s1=scalar2(b1(1,iti2),auxvec(1))
4004 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
4005 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4006 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
4007 C Derivatives in gamma(i+1)
4008 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
4009 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
4010 s2=scalar2(b1(1,iti1),auxvec(1))
4011 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
4012 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
4013 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4014 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
4015 C Derivatives in gamma(i+2)
4016 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
4017 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
4018 s1=scalar2(b1(1,iti2),auxvec(1))
4019 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
4020 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
4021 s2=scalar2(b1(1,iti1),auxvec(1))
4022 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
4023 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
4024 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4025 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
4026 C Cartesian derivatives
4027 C Derivatives of this turn contributions in DC(i+2)
4028 if (j.lt.nres-1) then
4030 a_temp(1,1)=agg(l,1)
4031 a_temp(1,2)=agg(l,2)
4032 a_temp(2,1)=agg(l,3)
4033 a_temp(2,2)=agg(l,4)
4034 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4035 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4036 s1=scalar2(b1(1,iti2),auxvec(1))
4037 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4038 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4039 s2=scalar2(b1(1,iti1),auxvec(1))
4040 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4041 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4042 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4044 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
4047 C Remaining derivatives of this turn contribution
4049 a_temp(1,1)=aggi(l,1)
4050 a_temp(1,2)=aggi(l,2)
4051 a_temp(2,1)=aggi(l,3)
4052 a_temp(2,2)=aggi(l,4)
4053 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4054 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4055 s1=scalar2(b1(1,iti2),auxvec(1))
4056 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4057 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4058 s2=scalar2(b1(1,iti1),auxvec(1))
4059 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4060 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4061 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4062 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
4063 a_temp(1,1)=aggi1(l,1)
4064 a_temp(1,2)=aggi1(l,2)
4065 a_temp(2,1)=aggi1(l,3)
4066 a_temp(2,2)=aggi1(l,4)
4067 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4068 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4069 s1=scalar2(b1(1,iti2),auxvec(1))
4070 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4071 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4072 s2=scalar2(b1(1,iti1),auxvec(1))
4073 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4074 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4075 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4076 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
4077 a_temp(1,1)=aggj(l,1)
4078 a_temp(1,2)=aggj(l,2)
4079 a_temp(2,1)=aggj(l,3)
4080 a_temp(2,2)=aggj(l,4)
4081 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4082 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4083 s1=scalar2(b1(1,iti2),auxvec(1))
4084 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4085 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4086 s2=scalar2(b1(1,iti1),auxvec(1))
4087 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4088 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4089 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4090 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
4091 a_temp(1,1)=aggj1(l,1)
4092 a_temp(1,2)=aggj1(l,2)
4093 a_temp(2,1)=aggj1(l,3)
4094 a_temp(2,2)=aggj1(l,4)
4095 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4096 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4097 s1=scalar2(b1(1,iti2),auxvec(1))
4098 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4099 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4100 s2=scalar2(b1(1,iti1),auxvec(1))
4101 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4102 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4103 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4104 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4105 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4109 C-----------------------------------------------------------------------------
4110 subroutine vecpr(u,v,w)
4111 implicit real*8(a-h,o-z)
4112 dimension u(3),v(3),w(3)
4113 w(1)=u(2)*v(3)-u(3)*v(2)
4114 w(2)=-u(1)*v(3)+u(3)*v(1)
4115 w(3)=u(1)*v(2)-u(2)*v(1)
4118 C-----------------------------------------------------------------------------
4119 subroutine unormderiv(u,ugrad,unorm,ungrad)
4120 C This subroutine computes the derivatives of a normalized vector u, given
4121 C the derivatives computed without normalization conditions, ugrad. Returns
4124 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4125 double precision vec(3)
4126 double precision scalar
4128 c write (2,*) 'ugrad',ugrad
4131 vec(i)=scalar(ugrad(1,i),u(1))
4133 c write (2,*) 'vec',vec
4136 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4139 c write (2,*) 'ungrad',ungrad
4142 C-----------------------------------------------------------------------------
4143 subroutine escp_soft_sphere(evdw2,evdw2_14)
4145 C This subroutine calculates the excluded-volume interaction energy between
4146 C peptide-group centers and side chains and its gradient in virtual-bond and
4147 C side-chain vectors.
4149 implicit real*8 (a-h,o-z)
4150 include 'DIMENSIONS'
4151 include 'COMMON.GEO'
4152 include 'COMMON.VAR'
4153 include 'COMMON.LOCAL'
4154 include 'COMMON.CHAIN'
4155 include 'COMMON.DERIV'
4156 include 'COMMON.INTERACT'
4157 include 'COMMON.FFIELD'
4158 include 'COMMON.IOUNITS'
4159 include 'COMMON.CONTROL'
4164 cd print '(a)','Enter ESCP'
4165 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4166 do i=iatscp_s,iatscp_e
4168 xi=0.5D0*(c(1,i)+c(1,i+1))
4169 yi=0.5D0*(c(2,i)+c(2,i+1))
4170 zi=0.5D0*(c(3,i)+c(3,i+1))
4172 do iint=1,nscp_gr(i)
4174 do j=iscpstart(i,iint),iscpend(i,iint)
4176 C Uncomment following three lines for SC-p interactions
4180 C Uncomment following three lines for Ca-p interactions
4184 rij=xj*xj+yj*yj+zj*zj
4187 if (rij.lt.r0ijsq) then
4188 evdwij=0.25d0*(rij-r0ijsq)**2
4196 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4201 cgrad if (j.lt.i) then
4202 cd write (iout,*) 'j<i'
4203 C Uncomment following three lines for SC-p interactions
4205 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4208 cd write (iout,*) 'j>i'
4210 cgrad ggg(k)=-ggg(k)
4211 C Uncomment following line for SC-p interactions
4212 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4216 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4218 cgrad kstart=min0(i+1,j)
4219 cgrad kend=max0(i-1,j-1)
4220 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4221 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4222 cgrad do k=kstart,kend
4224 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4228 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4229 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4237 C-----------------------------------------------------------------------------
4238 subroutine escp(evdw2,evdw2_14)
4240 C This subroutine calculates the excluded-volume interaction energy between
4241 C peptide-group centers and side chains and its gradient in virtual-bond and
4242 C side-chain vectors.
4244 implicit real*8 (a-h,o-z)
4245 include 'DIMENSIONS'
4246 include 'COMMON.GEO'
4247 include 'COMMON.VAR'
4248 include 'COMMON.LOCAL'
4249 include 'COMMON.CHAIN'
4250 include 'COMMON.DERIV'
4251 include 'COMMON.INTERACT'
4252 include 'COMMON.FFIELD'
4253 include 'COMMON.IOUNITS'
4254 include 'COMMON.CONTROL'
4258 cd print '(a)','Enter ESCP'
4259 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4260 do i=iatscp_s,iatscp_e
4262 xi=0.5D0*(c(1,i)+c(1,i+1))
4263 yi=0.5D0*(c(2,i)+c(2,i+1))
4264 zi=0.5D0*(c(3,i)+c(3,i+1))
4266 do iint=1,nscp_gr(i)
4268 do j=iscpstart(i,iint),iscpend(i,iint)
4270 C Uncomment following three lines for SC-p interactions
4274 C Uncomment following three lines for Ca-p interactions
4278 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4280 e1=fac*fac*aad(itypj,iteli)
4281 e2=fac*bad(itypj,iteli)
4282 if (iabs(j-i) .le. 2) then
4285 evdw2_14=evdw2_14+e1+e2
4289 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4290 & 'evdw2',i,j,evdwij
4292 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4294 fac=-(evdwij+e1)*rrij
4298 cgrad if (j.lt.i) then
4299 cd write (iout,*) 'j<i'
4300 C Uncomment following three lines for SC-p interactions
4302 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4305 cd write (iout,*) 'j>i'
4307 cgrad ggg(k)=-ggg(k)
4308 C Uncomment following line for SC-p interactions
4309 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4310 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4314 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4316 cgrad kstart=min0(i+1,j)
4317 cgrad kend=max0(i-1,j-1)
4318 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4319 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4320 cgrad do k=kstart,kend
4322 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4326 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4327 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4335 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4336 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4337 gradx_scp(j,i)=expon*gradx_scp(j,i)
4340 C******************************************************************************
4344 C To save time the factor EXPON has been extracted from ALL components
4345 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4348 C******************************************************************************
4351 C--------------------------------------------------------------------------
4352 subroutine edis(ehpb)
4354 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4356 implicit real*8 (a-h,o-z)
4357 include 'DIMENSIONS'
4358 include 'COMMON.SBRIDGE'
4359 include 'COMMON.CHAIN'
4360 include 'COMMON.DERIV'
4361 include 'COMMON.VAR'
4362 include 'COMMON.INTERACT'
4363 include 'COMMON.IOUNITS'
4366 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4367 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4368 if (link_end.eq.0) return
4369 do i=link_start,link_end
4370 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4371 C CA-CA distance used in regularization of structure.
4374 C iii and jjj point to the residues for which the distance is assigned.
4375 if (ii.gt.nres) then
4382 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4383 c & dhpb(i),dhpb1(i),forcon(i)
4384 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4385 C distance and angle dependent SS bond potential.
4386 cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4387 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4388 if (.not.dyn_ss .and. i.le.nss) then
4389 C 15/02/13 CC dynamic SSbond - additional check
4391 & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4392 call ssbond_ene(iii,jjj,eij)
4395 cd write (iout,*) "eij",eij
4396 else if (ii.gt.nres .and. jj.gt.nres) then
4397 c Restraints from contact prediction
4399 if (dhpb1(i).gt.0.0d0) then
4400 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4401 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4402 c write (iout,*) "beta nmr",
4403 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4407 C Get the force constant corresponding to this distance.
4409 C Calculate the contribution to energy.
4410 ehpb=ehpb+waga*rdis*rdis
4411 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4413 C Evaluate gradient.
4418 ggg(j)=fac*(c(j,jj)-c(j,ii))
4421 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4422 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4425 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4426 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4429 C Calculate the distance between the two points and its difference from the
4432 if (dhpb1(i).gt.0.0d0) then
4433 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4434 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4435 c write (iout,*) "alph nmr",
4436 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4439 C Get the force constant corresponding to this distance.
4441 C Calculate the contribution to energy.
4442 ehpb=ehpb+waga*rdis*rdis
4443 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4445 C Evaluate gradient.
4449 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4450 cd & ' waga=',waga,' fac=',fac
4452 ggg(j)=fac*(c(j,jj)-c(j,ii))
4454 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4455 C If this is a SC-SC distance, we need to calculate the contributions to the
4456 C Cartesian gradient in the SC vectors (ghpbx).
4459 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4460 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4463 cgrad do j=iii,jjj-1
4465 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4469 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4470 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4477 C--------------------------------------------------------------------------
4478 subroutine ssbond_ene(i,j,eij)
4480 C Calculate the distance and angle dependent SS-bond potential energy
4481 C using a free-energy function derived based on RHF/6-31G** ab initio
4482 C calculations of diethyl disulfide.
4484 C A. Liwo and U. Kozlowska, 11/24/03
4486 implicit real*8 (a-h,o-z)
4487 include 'DIMENSIONS'
4488 include 'COMMON.SBRIDGE'
4489 include 'COMMON.CHAIN'
4490 include 'COMMON.DERIV'
4491 include 'COMMON.LOCAL'
4492 include 'COMMON.INTERACT'
4493 include 'COMMON.VAR'
4494 include 'COMMON.IOUNITS'
4495 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4500 dxi=dc_norm(1,nres+i)
4501 dyi=dc_norm(2,nres+i)
4502 dzi=dc_norm(3,nres+i)
4503 c dsci_inv=dsc_inv(itypi)
4504 dsci_inv=vbld_inv(nres+i)
4506 c dscj_inv=dsc_inv(itypj)
4507 dscj_inv=vbld_inv(nres+j)
4511 dxj=dc_norm(1,nres+j)
4512 dyj=dc_norm(2,nres+j)
4513 dzj=dc_norm(3,nres+j)
4514 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4519 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4520 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4521 om12=dxi*dxj+dyi*dyj+dzi*dzj
4523 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4524 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4530 deltat12=om2-om1+2.0d0
4532 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4533 & +akct*deltad*deltat12+ebr
4534 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4535 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4536 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4537 c & " deltat12",deltat12," eij",eij
4538 ed=2*akcm*deltad+akct*deltat12
4540 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4541 eom1=-2*akth*deltat1-pom1-om2*pom2
4542 eom2= 2*akth*deltat2+pom1-om1*pom2
4545 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4546 ghpbx(k,i)=ghpbx(k,i)-ggk
4547 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4548 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4549 ghpbx(k,j)=ghpbx(k,j)+ggk
4550 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4551 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4552 ghpbc(k,i)=ghpbc(k,i)-ggk
4553 ghpbc(k,j)=ghpbc(k,j)+ggk
4556 C Calculate the components of the gradient in DC and X
4560 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4565 C--------------------------------------------------------------------------
4566 subroutine ebond(estr)
4568 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4570 implicit real*8 (a-h,o-z)
4571 include 'DIMENSIONS'
4572 include 'COMMON.LOCAL'
4573 include 'COMMON.GEO'
4574 include 'COMMON.INTERACT'
4575 include 'COMMON.DERIV'
4576 include 'COMMON.VAR'
4577 include 'COMMON.CHAIN'
4578 include 'COMMON.IOUNITS'
4579 include 'COMMON.NAMES'
4580 include 'COMMON.FFIELD'
4581 include 'COMMON.CONTROL'
4582 include 'COMMON.SETUP'
4583 double precision u(3),ud(3)
4585 do i=ibondp_start,ibondp_end
4586 diff = vbld(i)-vbldp0
4587 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4588 if (energy_dec) write (iout,'(a7,i5,4f7.3)')
4589 & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
4592 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4594 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4598 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4600 do i=ibond_start,ibond_end
4605 diff=vbld(i+nres)-vbldsc0(1,iti)
4606 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4607 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4608 if (energy_dec) then
4610 & "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4611 & AKSC(1,iti),AKSC(1,iti)*diff*diff
4614 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4616 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4620 diff=vbld(i+nres)-vbldsc0(j,iti)
4621 ud(j)=aksc(j,iti)*diff
4622 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4636 uprod2=uprod2*u(k)*u(k)
4640 usumsqder=usumsqder+ud(j)*uprod2
4642 estr=estr+uprod/usum
4644 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4652 C--------------------------------------------------------------------------
4653 subroutine ebend(etheta)
4655 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4656 C angles gamma and its derivatives in consecutive thetas and gammas.
4658 implicit real*8 (a-h,o-z)
4659 include 'DIMENSIONS'
4660 include 'COMMON.LOCAL'
4661 include 'COMMON.GEO'
4662 include 'COMMON.INTERACT'
4663 include 'COMMON.DERIV'
4664 include 'COMMON.VAR'
4665 include 'COMMON.CHAIN'
4666 include 'COMMON.IOUNITS'
4667 include 'COMMON.NAMES'
4668 include 'COMMON.FFIELD'
4669 include 'COMMON.CONTROL'
4670 common /calcthet/ term1,term2,termm,diffak,ratak,
4671 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4672 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4673 double precision y(2),z(2)
4675 c time11=dexp(-2*time)
4678 c write (*,'(a,i2)') 'EBEND ICG=',icg
4679 do i=ithet_start,ithet_end
4680 C Zero the energy function and its derivative at 0 or pi.
4681 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4686 if (phii.ne.phii) phii=150.0
4699 if (phii1.ne.phii1) phii1=150.0
4711 C Calculate the "mean" value of theta from the part of the distribution
4712 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4713 C In following comments this theta will be referred to as t_c.
4714 thet_pred_mean=0.0d0
4718 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4720 dthett=thet_pred_mean*ssd
4721 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4722 C Derivatives of the "mean" values in gamma1 and gamma2.
4723 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4724 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4725 if (theta(i).gt.pi-delta) then
4726 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4728 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4729 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4730 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4732 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4734 else if (theta(i).lt.delta) then
4735 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4736 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4737 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4739 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4740 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4743 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4746 etheta=etheta+ethetai
4747 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4749 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4750 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4751 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
4753 C Ufff.... We've done all this!!!
4756 C---------------------------------------------------------------------------
4757 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4759 implicit real*8 (a-h,o-z)
4760 include 'DIMENSIONS'
4761 include 'COMMON.LOCAL'
4762 include 'COMMON.IOUNITS'
4763 common /calcthet/ term1,term2,termm,diffak,ratak,
4764 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4765 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4766 C Calculate the contributions to both Gaussian lobes.
4767 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4768 C The "polynomial part" of the "standard deviation" of this part of
4772 sig=sig*thet_pred_mean+polthet(j,it)
4774 C Derivative of the "interior part" of the "standard deviation of the"
4775 C gamma-dependent Gaussian lobe in t_c.
4776 sigtc=3*polthet(3,it)
4778 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4781 C Set the parameters of both Gaussian lobes of the distribution.
4782 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4783 fac=sig*sig+sigc0(it)
4786 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4787 sigsqtc=-4.0D0*sigcsq*sigtc
4788 c print *,i,sig,sigtc,sigsqtc
4789 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4790 sigtc=-sigtc/(fac*fac)
4791 C Following variable is sigma(t_c)**(-2)
4792 sigcsq=sigcsq*sigcsq
4794 sig0inv=1.0D0/sig0i**2
4795 delthec=thetai-thet_pred_mean
4796 delthe0=thetai-theta0i
4797 term1=-0.5D0*sigcsq*delthec*delthec
4798 term2=-0.5D0*sig0inv*delthe0*delthe0
4799 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4800 C NaNs in taking the logarithm. We extract the largest exponent which is added
4801 C to the energy (this being the log of the distribution) at the end of energy
4802 C term evaluation for this virtual-bond angle.
4803 if (term1.gt.term2) then
4805 term2=dexp(term2-termm)
4809 term1=dexp(term1-termm)
4812 C The ratio between the gamma-independent and gamma-dependent lobes of
4813 C the distribution is a Gaussian function of thet_pred_mean too.
4814 diffak=gthet(2,it)-thet_pred_mean
4815 ratak=diffak/gthet(3,it)**2
4816 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4817 C Let's differentiate it in thet_pred_mean NOW.
4819 C Now put together the distribution terms to make complete distribution.
4820 termexp=term1+ak*term2
4821 termpre=sigc+ak*sig0i
4822 C Contribution of the bending energy from this theta is just the -log of
4823 C the sum of the contributions from the two lobes and the pre-exponential
4824 C factor. Simple enough, isn't it?
4825 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4826 C NOW the derivatives!!!
4827 C 6/6/97 Take into account the deformation.
4828 E_theta=(delthec*sigcsq*term1
4829 & +ak*delthe0*sig0inv*term2)/termexp
4830 E_tc=((sigtc+aktc*sig0i)/termpre
4831 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4832 & aktc*term2)/termexp)
4835 c-----------------------------------------------------------------------------
4836 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4837 implicit real*8 (a-h,o-z)
4838 include 'DIMENSIONS'
4839 include 'COMMON.LOCAL'
4840 include 'COMMON.IOUNITS'
4841 common /calcthet/ term1,term2,termm,diffak,ratak,
4842 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4843 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4844 delthec=thetai-thet_pred_mean
4845 delthe0=thetai-theta0i
4846 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4847 t3 = thetai-thet_pred_mean
4851 t14 = t12+t6*sigsqtc
4853 t21 = thetai-theta0i
4859 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4860 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4861 & *(-t12*t9-ak*sig0inv*t27)
4865 C--------------------------------------------------------------------------
4866 subroutine ebend(etheta)
4868 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4869 C angles gamma and its derivatives in consecutive thetas and gammas.
4870 C ab initio-derived potentials from
4871 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4873 implicit real*8 (a-h,o-z)
4874 include 'DIMENSIONS'
4875 include 'COMMON.LOCAL'
4876 include 'COMMON.GEO'
4877 include 'COMMON.INTERACT'
4878 include 'COMMON.DERIV'
4879 include 'COMMON.VAR'
4880 include 'COMMON.CHAIN'
4881 include 'COMMON.IOUNITS'
4882 include 'COMMON.NAMES'
4883 include 'COMMON.FFIELD'
4884 include 'COMMON.CONTROL'
4885 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4886 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4887 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4888 & sinph1ph2(maxdouble,maxdouble)
4889 logical lprn /.false./, lprn1 /.false./
4891 c write (iout,*) "EBEND ithet_start",ithet_start,
4892 c & " ithet_end",ithet_end
4893 do i=ithet_start,ithet_end
4894 if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4895 &(itype(i).eq.ntyp1)) cycle
4899 theti2=0.5d0*theta(i)
4900 ityp2=ithetyp(itype(i-1))
4902 coskt(k)=dcos(k*theti2)
4903 sinkt(k)=dsin(k*theti2)
4906 if (i.gt.3 .and. itype(imax0(i-3,1)).ne.ntyp1) then
4909 if (phii.ne.phii) phii=150.0
4913 ityp1=ithetyp(itype(i-2))
4915 cosph1(k)=dcos(k*phii)
4916 sinph1(k)=dsin(k*phii)
4920 ityp1=ithetyp(itype(i-2))
4926 if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
4929 if (phii1.ne.phii1) phii1=150.0
4934 ityp3=ithetyp(itype(i))
4936 cosph2(k)=dcos(k*phii1)
4937 sinph2(k)=dsin(k*phii1)
4941 ityp3=ithetyp(itype(i))
4947 ethetai=aa0thet(ityp1,ityp2,ityp3)
4950 ccl=cosph1(l)*cosph2(k-l)
4951 ssl=sinph1(l)*sinph2(k-l)
4952 scl=sinph1(l)*cosph2(k-l)
4953 csl=cosph1(l)*sinph2(k-l)
4954 cosph1ph2(l,k)=ccl-ssl
4955 cosph1ph2(k,l)=ccl+ssl
4956 sinph1ph2(l,k)=scl+csl
4957 sinph1ph2(k,l)=scl-csl
4961 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4962 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4963 write (iout,*) "coskt and sinkt"
4965 write (iout,*) k,coskt(k),sinkt(k)
4969 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4970 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4973 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4974 & " ethetai",ethetai
4977 write (iout,*) "cosph and sinph"
4979 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4981 write (iout,*) "cosph1ph2 and sinph2ph2"
4984 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4985 & sinph1ph2(l,k),sinph1ph2(k,l)
4988 write(iout,*) "ethetai",ethetai
4992 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4993 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4994 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4995 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4996 ethetai=ethetai+sinkt(m)*aux
4997 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4998 dephii=dephii+k*sinkt(m)*(
4999 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
5000 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
5001 dephii1=dephii1+k*sinkt(m)*(
5002 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
5003 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
5005 & write (iout,*) "m",m," k",k," bbthet",
5006 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
5007 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
5008 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
5009 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5013 & write(iout,*) "ethetai",ethetai
5017 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5018 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
5019 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5020 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
5021 ethetai=ethetai+sinkt(m)*aux
5022 dethetai=dethetai+0.5d0*m*coskt(m)*aux
5023 dephii=dephii+l*sinkt(m)*(
5024 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
5025 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5026 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5027 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5028 dephii1=dephii1+(k-l)*sinkt(m)*(
5029 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5030 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5031 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
5032 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5034 write (iout,*) "m",m," k",k," l",l," ffthet",
5035 & ffthet(l,k,m,ityp1,ityp2,ityp3),
5036 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
5037 & ggthet(l,k,m,ityp1,ityp2,ityp3),
5038 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5039 write (iout,*) cosph1ph2(l,k)*sinkt(m),
5040 & cosph1ph2(k,l)*sinkt(m),
5041 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
5048 if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
5049 & 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
5050 & phii1*rad2deg,ethetai
5052 etheta=etheta+ethetai
5053 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5055 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
5056 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
5057 gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
5063 c-----------------------------------------------------------------------------
5064 subroutine esc(escloc)
5065 C Calculate the local energy of a side chain and its derivatives in the
5066 C corresponding virtual-bond valence angles THETA and the spherical angles
5068 implicit real*8 (a-h,o-z)
5069 include 'DIMENSIONS'
5070 include 'COMMON.GEO'
5071 include 'COMMON.LOCAL'
5072 include 'COMMON.VAR'
5073 include 'COMMON.INTERACT'
5074 include 'COMMON.DERIV'
5075 include 'COMMON.CHAIN'
5076 include 'COMMON.IOUNITS'
5077 include 'COMMON.NAMES'
5078 include 'COMMON.FFIELD'
5079 include 'COMMON.CONTROL'
5080 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
5081 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
5082 common /sccalc/ time11,time12,time112,theti,it,nlobit
5085 c write (iout,'(a)') 'ESC'
5086 do i=loc_start,loc_end
5088 if (it.eq.10) goto 1
5090 c print *,'i=',i,' it=',it,' nlobit=',nlobit
5091 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
5092 theti=theta(i+1)-pipol
5097 if (x(2).gt.pi-delta) then
5101 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5103 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5104 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
5106 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5107 & ddersc0(1),dersc(1))
5108 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
5109 & ddersc0(3),dersc(3))
5111 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5113 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5114 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5115 & dersc0(2),esclocbi,dersc02)
5116 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5118 call splinthet(x(2),0.5d0*delta,ss,ssd)
5123 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5125 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5126 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5128 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5130 c write (iout,*) escloci
5131 else if (x(2).lt.delta) then
5135 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5137 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5138 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5140 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5141 & ddersc0(1),dersc(1))
5142 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5143 & ddersc0(3),dersc(3))
5145 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5147 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5148 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5149 & dersc0(2),esclocbi,dersc02)
5150 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5155 call splinthet(x(2),0.5d0*delta,ss,ssd)
5157 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5159 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5160 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5162 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5163 c write (iout,*) escloci
5165 call enesc(x,escloci,dersc,ddummy,.false.)
5168 escloc=escloc+escloci
5169 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5170 & 'escloc',i,escloci
5171 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5173 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5175 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5176 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5181 C---------------------------------------------------------------------------
5182 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5183 implicit real*8 (a-h,o-z)
5184 include 'DIMENSIONS'
5185 include 'COMMON.GEO'
5186 include 'COMMON.LOCAL'
5187 include 'COMMON.IOUNITS'
5188 common /sccalc/ time11,time12,time112,theti,it,nlobit
5189 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5190 double precision contr(maxlob,-1:1)
5192 c write (iout,*) 'it=',it,' nlobit=',nlobit
5196 if (mixed) ddersc(j)=0.0d0
5200 C Because of periodicity of the dependence of the SC energy in omega we have
5201 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5202 C To avoid underflows, first compute & store the exponents.
5210 z(k)=x(k)-censc(k,j,it)
5215 Axk=Axk+gaussc(l,k,j,it)*z(l)
5221 expfac=expfac+Ax(k,j,iii)*z(k)
5229 C As in the case of ebend, we want to avoid underflows in exponentiation and
5230 C subsequent NaNs and INFs in energy calculation.
5231 C Find the largest exponent
5235 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5239 cd print *,'it=',it,' emin=',emin
5241 C Compute the contribution to SC energy and derivatives
5246 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5247 if(adexp.ne.adexp) adexp=1.0
5250 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5252 cd print *,'j=',j,' expfac=',expfac
5253 escloc_i=escloc_i+expfac
5255 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5259 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5260 & +gaussc(k,2,j,it))*expfac
5267 dersc(1)=dersc(1)/cos(theti)**2
5268 ddersc(1)=ddersc(1)/cos(theti)**2
5271 escloci=-(dlog(escloc_i)-emin)
5273 dersc(j)=dersc(j)/escloc_i
5277 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5282 C------------------------------------------------------------------------------
5283 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5284 implicit real*8 (a-h,o-z)
5285 include 'DIMENSIONS'
5286 include 'COMMON.GEO'
5287 include 'COMMON.LOCAL'
5288 include 'COMMON.IOUNITS'
5289 common /sccalc/ time11,time12,time112,theti,it,nlobit
5290 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5291 double precision contr(maxlob)
5302 z(k)=x(k)-censc(k,j,it)
5308 Axk=Axk+gaussc(l,k,j,it)*z(l)
5314 expfac=expfac+Ax(k,j)*z(k)
5319 C As in the case of ebend, we want to avoid underflows in exponentiation and
5320 C subsequent NaNs and INFs in energy calculation.
5321 C Find the largest exponent
5324 if (emin.gt.contr(j)) emin=contr(j)
5328 C Compute the contribution to SC energy and derivatives
5332 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5333 escloc_i=escloc_i+expfac
5335 dersc(k)=dersc(k)+Ax(k,j)*expfac
5337 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5338 & +gaussc(1,2,j,it))*expfac
5342 dersc(1)=dersc(1)/cos(theti)**2
5343 dersc12=dersc12/cos(theti)**2
5344 escloci=-(dlog(escloc_i)-emin)
5346 dersc(j)=dersc(j)/escloc_i
5348 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5352 c----------------------------------------------------------------------------------
5353 subroutine esc(escloc)
5354 C Calculate the local energy of a side chain and its derivatives in the
5355 C corresponding virtual-bond valence angles THETA and the spherical angles
5356 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5357 C added by Urszula Kozlowska. 07/11/2007
5359 implicit real*8 (a-h,o-z)
5360 include 'DIMENSIONS'
5361 include 'COMMON.GEO'
5362 include 'COMMON.LOCAL'
5363 include 'COMMON.VAR'
5364 include 'COMMON.SCROT'
5365 include 'COMMON.INTERACT'
5366 include 'COMMON.DERIV'
5367 include 'COMMON.CHAIN'
5368 include 'COMMON.IOUNITS'
5369 include 'COMMON.NAMES'
5370 include 'COMMON.FFIELD'
5371 include 'COMMON.CONTROL'
5372 include 'COMMON.VECTORS'
5373 double precision x_prime(3),y_prime(3),z_prime(3)
5374 & , sumene,dsc_i,dp2_i,x(65),
5375 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5376 & de_dxx,de_dyy,de_dzz,de_dt
5377 double precision s1_t,s1_6_t,s2_t,s2_6_t
5379 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5380 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5381 & dt_dCi(3),dt_dCi1(3)
5382 common /sccalc/ time11,time12,time112,theti,it,nlobit
5385 c write(iout,*) "ESC: loc_start",loc_start," loc_end",loc_end
5386 do i=loc_start,loc_end
5387 costtab(i+1) =dcos(theta(i+1))
5388 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5389 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5390 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5391 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5392 cosfac=dsqrt(cosfac2)
5393 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5394 sinfac=dsqrt(sinfac2)
5396 if (it.eq.10) goto 1
5398 C Compute the axes of tghe local cartesian coordinates system; store in
5399 c x_prime, y_prime and z_prime
5406 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5407 C & dc_norm(3,i+nres)
5409 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5410 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5413 z_prime(j) = -uz(j,i-1)
5416 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5417 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5418 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5419 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5420 c & " xy",scalar(x_prime(1),y_prime(1)),
5421 c & " xz",scalar(x_prime(1),z_prime(1)),
5422 c & " yy",scalar(y_prime(1),y_prime(1)),
5423 c & " yz",scalar(y_prime(1),z_prime(1)),
5424 c & " zz",scalar(z_prime(1),z_prime(1))
5426 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5427 C to local coordinate system. Store in xx, yy, zz.
5433 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5434 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5435 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5442 C Compute the energy of the ith side cbain
5444 c write (2,*) "xx",xx," yy",yy," zz",zz
5447 x(j) = sc_parmin(j,it)
5450 Cc diagnostics - remove later
5452 yy1 = dsin(alph(2))*dcos(omeg(2))
5453 zz1 = -dsin(alph(2))*dsin(omeg(2))
5454 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5455 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5457 C," --- ", xx_w,yy_w,zz_w
5460 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5461 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5463 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5464 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5466 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5467 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5468 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5469 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5470 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5472 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5473 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5474 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5475 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5476 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5478 dsc_i = 0.743d0+x(61)
5480 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5481 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5482 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5483 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5484 s1=(1+x(63))/(0.1d0 + dscp1)
5485 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5486 s2=(1+x(65))/(0.1d0 + dscp2)
5487 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5488 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5489 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5490 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5492 c & dscp1,dscp2,sumene
5493 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5494 escloc = escloc + sumene
5495 c write (2,*) "i",i," escloc",sumene,escloc
5498 C This section to check the numerical derivatives of the energy of ith side
5499 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5500 C #define DEBUG in the code to turn it on.
5502 write (2,*) "sumene =",sumene
5506 write (2,*) xx,yy,zz
5507 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5508 de_dxx_num=(sumenep-sumene)/aincr
5510 write (2,*) "xx+ sumene from enesc=",sumenep
5513 write (2,*) xx,yy,zz
5514 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5515 de_dyy_num=(sumenep-sumene)/aincr
5517 write (2,*) "yy+ sumene from enesc=",sumenep
5520 write (2,*) xx,yy,zz
5521 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5522 de_dzz_num=(sumenep-sumene)/aincr
5524 write (2,*) "zz+ sumene from enesc=",sumenep
5525 costsave=cost2tab(i+1)
5526 sintsave=sint2tab(i+1)
5527 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5528 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5529 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5530 de_dt_num=(sumenep-sumene)/aincr
5531 write (2,*) " t+ sumene from enesc=",sumenep
5532 cost2tab(i+1)=costsave
5533 sint2tab(i+1)=sintsave
5534 C End of diagnostics section.
5537 C Compute the gradient of esc
5539 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5540 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5541 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5542 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5543 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5544 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5545 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5546 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5547 pom1=(sumene3*sint2tab(i+1)+sumene1)
5548 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5549 pom2=(sumene4*cost2tab(i+1)+sumene2)
5550 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5551 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5552 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5553 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5555 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5556 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5557 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5559 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5560 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5561 & +(pom1+pom2)*pom_dx
5563 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5566 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5567 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5568 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5570 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5571 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5572 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5573 & +x(59)*zz**2 +x(60)*xx*zz
5574 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5575 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5576 & +(pom1-pom2)*pom_dy
5578 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5581 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5582 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5583 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5584 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5585 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5586 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5587 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5588 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5590 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5593 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5594 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5595 & +pom1*pom_dt1+pom2*pom_dt2
5597 write(2,*), "de_dt = ", de_dt,de_dt_num
5601 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5602 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5603 cosfac2xx=cosfac2*xx
5604 sinfac2yy=sinfac2*yy
5606 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5608 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5610 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5611 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5612 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5613 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5614 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5615 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5616 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5617 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5618 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5619 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5623 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5624 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5627 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5628 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5629 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5631 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5632 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5636 dXX_Ctab(k,i)=dXX_Ci(k)
5637 dXX_C1tab(k,i)=dXX_Ci1(k)
5638 dYY_Ctab(k,i)=dYY_Ci(k)
5639 dYY_C1tab(k,i)=dYY_Ci1(k)
5640 dZZ_Ctab(k,i)=dZZ_Ci(k)
5641 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5642 dXX_XYZtab(k,i)=dXX_XYZ(k)
5643 dYY_XYZtab(k,i)=dYY_XYZ(k)
5644 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5648 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5649 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5650 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5651 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5652 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5654 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5655 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5656 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5657 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5658 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5659 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5660 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5661 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5663 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5664 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5666 C to check gradient call subroutine check_grad
5672 c------------------------------------------------------------------------------
5673 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5675 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5676 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5677 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5678 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5680 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5681 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5683 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5684 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5685 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5686 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5687 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5689 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5690 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5691 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5692 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5693 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5695 dsc_i = 0.743d0+x(61)
5697 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5698 & *(xx*cost2+yy*sint2))
5699 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5700 & *(xx*cost2-yy*sint2))
5701 s1=(1+x(63))/(0.1d0 + dscp1)
5702 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5703 s2=(1+x(65))/(0.1d0 + dscp2)
5704 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5705 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5706 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5711 c------------------------------------------------------------------------------
5712 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5714 C This procedure calculates two-body contact function g(rij) and its derivative:
5717 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5720 C where x=(rij-r0ij)/delta
5722 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5725 double precision rij,r0ij,eps0ij,fcont,fprimcont
5726 double precision x,x2,x4,delta
5730 if (x.lt.-1.0D0) then
5733 else if (x.le.1.0D0) then
5736 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5737 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5744 c------------------------------------------------------------------------------
5745 subroutine splinthet(theti,delta,ss,ssder)
5746 implicit real*8 (a-h,o-z)
5747 include 'DIMENSIONS'
5748 include 'COMMON.VAR'
5749 include 'COMMON.GEO'
5752 if (theti.gt.pipol) then
5753 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5755 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5760 c------------------------------------------------------------------------------
5761 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5763 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5764 double precision ksi,ksi2,ksi3,a1,a2,a3
5765 a1=fprim0*delta/(f1-f0)
5771 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5772 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5775 c------------------------------------------------------------------------------
5776 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5778 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5779 double precision ksi,ksi2,ksi3,a1,a2,a3
5784 a2=3*(f1x-f0x)-2*fprim0x*delta
5785 a3=fprim0x*delta-2*(f1x-f0x)
5786 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5789 C-----------------------------------------------------------------------------
5791 C-----------------------------------------------------------------------------
5792 subroutine etor(etors,edihcnstr)
5793 implicit real*8 (a-h,o-z)
5794 include 'DIMENSIONS'
5795 include 'COMMON.VAR'
5796 include 'COMMON.GEO'
5797 include 'COMMON.LOCAL'
5798 include 'COMMON.TORSION'
5799 include 'COMMON.INTERACT'
5800 include 'COMMON.DERIV'
5801 include 'COMMON.CHAIN'
5802 include 'COMMON.NAMES'
5803 include 'COMMON.IOUNITS'
5804 include 'COMMON.FFIELD'
5805 include 'COMMON.TORCNSTR'
5806 include 'COMMON.CONTROL'
5808 C Set lprn=.true. for debugging
5812 do i=iphi_start,iphi_end
5814 itori=itortyp(itype(i-2))
5815 itori1=itortyp(itype(i-1))
5818 C Proline-Proline pair is a special case...
5819 if (itori.eq.3 .and. itori1.eq.3) then
5820 if (phii.gt.-dwapi3) then
5822 fac=1.0D0/(1.0D0-cosphi)
5823 etorsi=v1(1,3,3)*fac
5824 etorsi=etorsi+etorsi
5825 etors=etors+etorsi-v1(1,3,3)
5826 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5827 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5830 v1ij=v1(j+1,itori,itori1)
5831 v2ij=v2(j+1,itori,itori1)
5834 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5835 if (energy_dec) etors_ii=etors_ii+
5836 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5837 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5841 v1ij=v1(j,itori,itori1)
5842 v2ij=v2(j,itori,itori1)
5845 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5846 if (energy_dec) etors_ii=etors_ii+
5847 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5848 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5851 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5854 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5855 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5856 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5857 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5858 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5860 ! 6/20/98 - dihedral angle constraints
5863 itori=idih_constr(i)
5866 if (difi.gt.drange(i)) then
5868 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5869 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5870 else if (difi.lt.-drange(i)) then
5872 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5873 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5875 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5876 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5878 ! write (iout,*) 'edihcnstr',edihcnstr
5881 c------------------------------------------------------------------------------
5882 c LICZENIE WIEZOW Z ROWNANIA ENERGII MODELLERA
5883 subroutine e_modeller(ehomology_constr)
5884 ehomology_constr=0.0d0
5885 write (iout,*) "!!!!!UWAGA, JESTEM W DZIWNEJ PETLI, TEST!!!!!"
5888 C !!!!!!!! NIE CZYTANE !!!!!!!!!!!
5890 c------------------------------------------------------------------------------
5891 subroutine etor_d(etors_d)
5895 c----------------------------------------------------------------------------
5897 subroutine etor(etors,edihcnstr)
5898 implicit real*8 (a-h,o-z)
5899 include 'DIMENSIONS'
5900 include 'COMMON.VAR'
5901 include 'COMMON.GEO'
5902 include 'COMMON.LOCAL'
5903 include 'COMMON.TORSION'
5904 include 'COMMON.INTERACT'
5905 include 'COMMON.DERIV'
5906 include 'COMMON.CHAIN'
5907 include 'COMMON.NAMES'
5908 include 'COMMON.IOUNITS'
5909 include 'COMMON.FFIELD'
5910 include 'COMMON.TORCNSTR'
5911 include 'COMMON.CONTROL'
5913 C Set lprn=.true. for debugging
5917 do i=iphi_start,iphi_end
5919 itori=itortyp(itype(i-2))
5920 itori1=itortyp(itype(i-1))
5923 C Regular cosine and sine terms
5924 do j=1,nterm(itori,itori1)
5925 v1ij=v1(j,itori,itori1)
5926 v2ij=v2(j,itori,itori1)
5929 etors=etors+v1ij*cosphi+v2ij*sinphi
5930 if (energy_dec) etors_ii=etors_ii+
5931 & v1ij*cosphi+v2ij*sinphi
5932 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5936 C E = SUM ----------------------------------- - v1
5937 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5939 cosphi=dcos(0.5d0*phii)
5940 sinphi=dsin(0.5d0*phii)
5941 do j=1,nlor(itori,itori1)
5942 vl1ij=vlor1(j,itori,itori1)
5943 vl2ij=vlor2(j,itori,itori1)
5944 vl3ij=vlor3(j,itori,itori1)
5945 pom=vl2ij*cosphi+vl3ij*sinphi
5946 pom1=1.0d0/(pom*pom+1.0d0)
5947 etors=etors+vl1ij*pom1
5948 if (energy_dec) etors_ii=etors_ii+
5951 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5953 C Subtract the constant term
5954 etors=etors-v0(itori,itori1)
5955 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5956 & 'etor',i,etors_ii-v0(itori,itori1)
5958 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5959 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5960 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5961 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5962 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5964 ! 6/20/98 - dihedral angle constraints
5966 c do i=1,ndih_constr
5967 do i=idihconstr_start,idihconstr_end
5968 itori=idih_constr(i)
5970 difi=pinorm(phii-phi0(i))
5971 if (difi.gt.drange(i)) then
5973 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5974 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5975 else if (difi.lt.-drange(i)) then
5977 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5978 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5982 c write (iout,*) "gloci", gloc(i-3,icg)
5983 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5984 cd & rad2deg*phi0(i), rad2deg*drange(i),
5985 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5987 cd write (iout,*) 'edihcnstr',edihcnstr
5990 c----------------------------------------------------------------------------
5991 c MODELLER restraint function
5992 subroutine e_modeller(ehomology_constr)
5993 implicit real*8 (a-h,o-z)
5994 include 'DIMENSIONS'
5996 integer nnn, i, j, k, ki, irec, l
5997 integer katy, odleglosci, test7
5998 real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
6000 real*8 distance(max_template),distancek(max_template),
6001 & min_odl,godl(max_template),dih_diff(max_template)
6004 c FP - 30/10/2014 Temporary specifications for homology restraints
6006 double precision utheta_i,gutheta_i,sum_gtheta,sum_sgtheta,
6008 double precision, dimension (maxres) :: guscdiff,usc_diff
6009 double precision, dimension (max_template) ::
6010 & gtheta,dscdiff,uscdiffk,guscdiff2,guscdiff3,
6014 include 'COMMON.SBRIDGE'
6015 include 'COMMON.CHAIN'
6016 include 'COMMON.GEO'
6017 include 'COMMON.DERIV'
6018 include 'COMMON.LOCAL'
6019 include 'COMMON.INTERACT'
6020 include 'COMMON.VAR'
6021 include 'COMMON.IOUNITS'
6023 include 'COMMON.CONTROL'
6025 c From subroutine Econstr_back
6027 include 'COMMON.NAMES'
6028 include 'COMMON.TIME1'
6033 distancek(i)=9999999.9
6039 c Pseudo-energy and gradient from homology restraints (MODELLER-like
6041 C AL 5/2/14 - Introduce list of restraints
6042 c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
6044 write(iout,*) "------- dist restrs start -------"
6046 do ii = link_start_homo,link_end_homo
6050 c write (iout,*) "dij(",i,j,") =",dij
6051 do k=1,constr_homology
6052 c write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
6053 if(.not.l_homo(k,ii)) cycle
6054 distance(k)=odl(k,ii)-dij
6055 c write (iout,*) "distance(",k,") =",distance(k)
6057 c For Gaussian-type Urestr
6059 distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument
6060 c write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii)
6061 c write (iout,*) "distancek(",k,") =",distancek(k)
6062 c distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
6064 c For Lorentzian-type Urestr
6066 if (waga_dist.lt.0.0d0) then
6067 sigma_odlir(k,ii)=dsqrt(1/sigma_odl(k,ii))
6068 distancek(k)=distance(k)**2/(sigma_odlir(k,ii)*
6069 & (distance(k)**2+sigma_odlir(k,ii)**2))
6073 min_odl=minval(distancek)
6074 c write (iout,* )"min_odl",min_odl
6076 write (iout,*) "ij dij",i,j,dij
6077 write (iout,*) "distance",(distance(k),k=1,constr_homology)
6078 write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
6079 write (iout,* )"min_odl",min_odl
6082 do k=1,constr_homology
6083 c Nie wiem po co to liczycie jeszcze raz!
6084 c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
6085 c & (2*(sigma_odl(i,j,k))**2))
6086 if(.not.l_homo(k,ii)) cycle
6087 if (waga_dist.ge.0.0d0) then
6089 c For Gaussian-type Urestr
6091 godl(k)=dexp(-distancek(k)+min_odl)
6092 odleg2=odleg2+godl(k)
6094 c For Lorentzian-type Urestr
6097 odleg2=odleg2+distancek(k)
6100 ccc write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3,
6101 ccc & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=",
6102 ccc & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1),
6103 ccc & "sigma_odl(i,j,k)=", sigma_odl(i,j,k)
6106 c write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6107 c write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6109 write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6110 write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6112 if (waga_dist.ge.0.0d0) then
6114 c For Gaussian-type Urestr
6116 odleg=odleg-dLOG(odleg2/constr_homology)+min_odl
6118 c For Lorentzian-type Urestr
6121 odleg=odleg+odleg2/constr_homology
6124 c write (iout,*) "odleg",odleg ! sum of -ln-s
6127 c For Gaussian-type Urestr
6129 if (waga_dist.ge.0.0d0) sum_godl=odleg2
6131 do k=1,constr_homology
6132 c godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6133 c & *waga_dist)+min_odl
6134 c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
6136 if(.not.l_homo(k,ii)) cycle
6137 if (waga_dist.ge.0.0d0) then
6138 c For Gaussian-type Urestr
6140 sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd
6142 c For Lorentzian-type Urestr
6145 sgodl=-2*sigma_odlir(k,ii)*(distance(k)/(distance(k)**2+
6146 & sigma_odlir(k,ii)**2)**2)
6148 sum_sgodl=sum_sgodl+sgodl
6150 c sgodl2=sgodl2+sgodl
6151 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1"
6152 c write(iout,*) "constr_homology=",constr_homology
6153 c write(iout,*) i, j, k, "TEST K"
6155 if (waga_dist.ge.0.0d0) then
6157 c For Gaussian-type Urestr
6159 grad_odl3=waga_homology(iset)*waga_dist
6160 & *sum_sgodl/(sum_godl*dij)
6162 c For Lorentzian-type Urestr
6165 c Original grad expr modified by analogy w Gaussian-type Urestr grad
6166 c grad_odl3=-waga_homology(iset)*waga_dist*sum_sgodl
6167 grad_odl3=-waga_homology(iset)*waga_dist*
6168 & sum_sgodl/(constr_homology*dij)
6171 c grad_odl3=sum_sgodl/(sum_godl*dij)
6174 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2"
6175 c write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2),
6176 c & (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6178 ccc write(iout,*) godl, sgodl, grad_odl3
6180 c grad_odl=grad_odl+grad_odl3
6183 ggodl=grad_odl3*(c(jik,i)-c(jik,j))
6184 ccc write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1))
6185 ccc write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl,
6186 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6187 ghpbc(jik,i)=ghpbc(jik,i)+ggodl
6188 ghpbc(jik,j)=ghpbc(jik,j)-ggodl
6189 ccc write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl,
6190 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6191 c if (i.eq.25.and.j.eq.27) then
6192 c write(iout,*) "jik",jik,"i",i,"j",j
6193 c write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl
6194 c write(iout,*) "grad_odl3",grad_odl3
6195 c write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j)
6196 c write(iout,*) "ggodl",ggodl
6197 c write(iout,*) "ghpbc(",jik,i,")",
6198 c & ghpbc(jik,i),"ghpbc(",jik,j,")",
6202 ccc write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=",
6203 ccc & dLOG(odleg2),"-odleg=", -odleg
6205 enddo ! ii-loop for dist
6207 write(iout,*) "------- dist restrs end -------"
6208 c if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or.
6209 c & waga_d.eq.1.0d0) call sum_gradient
6211 c Pseudo-energy and gradient from dihedral-angle restraints from
6212 c homology templates
6213 c write (iout,*) "End of distance loop"
6216 c write (iout,*) idihconstr_start_homo,idihconstr_end_homo
6218 write(iout,*) "------- dih restrs start -------"
6219 do i=idihconstr_start_homo,idihconstr_end_homo
6220 write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg)
6223 do i=idihconstr_start_homo,idihconstr_end_homo
6225 c betai=beta(i,i+1,i+2,i+3)
6227 c write (iout,*) "betai =",betai
6228 do k=1,constr_homology
6229 dih_diff(k)=pinorm(dih(k,i)-betai)
6230 c write (iout,*) "dih_diff(",k,") =",dih_diff(k)
6231 c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
6232 c & -(6.28318-dih_diff(i,k))
6233 c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
6234 c & 6.28318+dih_diff(i,k)
6236 kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
6237 c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
6240 c write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
6243 c write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
6244 c write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
6246 write (iout,*) "i",i," betai",betai," kat2",kat2
6247 write (iout,*) "gdih",(gdih(k),k=1,constr_homology)
6249 if (kat2.le.1.0d-14) cycle
6250 kat=kat-dLOG(kat2/constr_homology)
6251 c write (iout,*) "kat",kat ! sum of -ln-s
6253 ccc write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=",
6254 ccc & dLOG(kat2), "-kat=", -kat
6256 c ----------------------------------------------------------------------
6258 c ----------------------------------------------------------------------
6262 do k=1,constr_homology
6263 sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd
6264 c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
6265 sum_sgdih=sum_sgdih+sgdih
6267 c grad_dih3=sum_sgdih/sum_gdih
6268 grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
6270 c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
6271 ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
6272 ccc & gloc(nphi+i-3,icg)
6273 gloc(i,icg)=gloc(i,icg)+grad_dih3
6275 c write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
6277 ccc write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3,
6278 ccc & gloc(nphi+i-3,icg)
6280 enddo ! i-loop for dih
6282 write(iout,*) "------- dih restrs end -------"
6285 c Pseudo-energy and gradient for theta angle restraints from
6286 c homology templates
6287 c FP 01/15 - inserted from econstr_local_test.F, loop structure
6291 c For constr_homology reference structures (FP)
6293 c Uconst_back_tot=0.0d0
6296 c Econstr_back legacy
6298 c do i=ithet_start,ithet_end
6301 c do i=loc_start,loc_end
6304 duscdiffx(j,i)=0.0d0
6309 c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
6310 c write (iout,*) "waga_theta",waga_theta
6311 if (waga_theta.gt.0.0d0) then
6313 write (iout,*) "usampl",usampl
6314 write(iout,*) "------- theta restrs start -------"
6315 c do i=ithet_start,ithet_end
6316 c write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg)
6319 c write (iout,*) "maxres",maxres,"nres",nres
6321 do i=ithet_start,ithet_end
6324 c ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
6326 c Deviation of theta angles wrt constr_homology ref structures
6328 utheta_i=0.0d0 ! argument of Gaussian for single k
6329 gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6330 c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
6331 c over residues in a fragment
6332 c write (iout,*) "theta(",i,")=",theta(i)
6333 do k=1,constr_homology
6335 c dtheta_i=theta(j)-thetaref(j,iref)
6336 c dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
6337 theta_diff(k)=thetatpl(k,i)-theta(i)
6339 utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
6340 c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
6341 gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
6342 gutheta_i=gutheta_i+dexp(utheta_i) ! Sum of Gaussians (pk)
6343 c Gradient for single Gaussian restraint in subr Econstr_back
6344 c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
6347 c write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps
6348 c write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps
6351 c Gradient for multiple Gaussian restraint
6352 sum_gtheta=gutheta_i
6354 do k=1,constr_homology
6355 c New generalized expr for multiple Gaussian from Econstr_back
6356 sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd
6358 c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
6359 sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
6361 c Final value of gradient using same var as in Econstr_back
6362 gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
6363 & +sum_sgtheta/sum_gtheta*waga_theta
6364 & *waga_homology(iset)
6365 c dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
6366 c & *waga_homology(iset)
6367 c dutheta(i)=sum_sgtheta/sum_gtheta
6369 c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
6370 Eval=Eval-dLOG(gutheta_i/constr_homology)
6371 c write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps
6372 c write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s
6373 c Uconst_back=Uconst_back+utheta(i)
6374 enddo ! (i-loop for theta)
6376 write(iout,*) "------- theta restrs end -------"
6380 c Deviation of local SC geometry
6382 c Separation of two i-loops (instructed by AL - 11/3/2014)
6384 c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
6385 c write (iout,*) "waga_d",waga_d
6388 write(iout,*) "------- SC restrs start -------"
6389 write (iout,*) "Initial duscdiff,duscdiffx"
6390 do i=loc_start,loc_end
6391 write (iout,*) i,(duscdiff(jik,i),jik=1,3),
6392 & (duscdiffx(jik,i),jik=1,3)
6395 do i=loc_start,loc_end
6396 usc_diff_i=0.0d0 ! argument of Gaussian for single k
6397 guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6398 c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
6399 c write(iout,*) "xxtab, yytab, zztab"
6400 c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
6401 do k=1,constr_homology
6403 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6404 c Original sign inverted for calc of gradients (s. Econstr_back)
6405 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6406 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6407 c write(iout,*) "dxx, dyy, dzz"
6408 c write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6410 usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d rmvd from Gaussian argument
6411 c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
6412 c uscdiffk(k)=usc_diff(i)
6413 guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
6414 guscdiff(i)=guscdiff(i)+dexp(usc_diff_i) !Sum of Gaussians (pk)
6415 c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
6416 c & xxref(j),yyref(j),zzref(j)
6421 c Generalized expression for multiple Gaussian acc to that for a single
6422 c Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014)
6424 c Original implementation
6425 c sum_guscdiff=guscdiff(i)
6427 c sum_sguscdiff=0.0d0
6428 c do k=1,constr_homology
6429 c sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d?
6430 c sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff
6431 c sum_sguscdiff=sum_sguscdiff+sguscdiff
6434 c Implementation of new expressions for gradient (Jan. 2015)
6436 c grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !?
6437 do k=1,constr_homology
6439 c New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong
6440 c before. Now the drivatives should be correct
6442 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6443 c Original sign inverted for calc of gradients (s. Econstr_back)
6444 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6445 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6447 c New implementation
6449 sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong!
6450 & sigma_d(k,i) ! for the grad wrt r'
6451 c sum_sguscdiff=sum_sguscdiff+sum_guscdiff
6454 c New implementation
6455 sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
6457 duscdiff(jik,i-1)=duscdiff(jik,i-1)+
6458 & sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
6459 & dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i)
6460 duscdiff(jik,i)=duscdiff(jik,i)+
6461 & sum_guscdiff*(dXX_Ctab(jik,i)*dxx+
6462 & dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i)
6463 duscdiffx(jik,i)=duscdiffx(jik,i)+
6464 & sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+
6465 & dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i)
6468 write(iout,*) "jik",jik,"i",i
6469 write(iout,*) "dxx, dyy, dzz"
6470 write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6471 write(iout,*) "guscdiff2(",k,")",guscdiff2(k)
6472 c write(iout,*) "sum_sguscdiff",sum_sguscdiff
6473 cc write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i)
6474 c write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i)
6475 c write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i)
6476 c write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i)
6477 c write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i)
6478 c write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i)
6479 c write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i)
6480 c write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i)
6481 c write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i)
6482 c write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1)
6483 c write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i)
6484 c write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i)
6490 c uscdiff(i)=-dLOG(guscdiff(i)/(ii-1)) ! Weighting by (ii-1) required?
6491 c usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ?
6493 c write (iout,*) i," uscdiff",uscdiff(i)
6495 c Put together deviations from local geometry
6497 c Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
6498 c & wfrag_back(3,i,iset)*uscdiff(i)
6499 Erot=Erot-dLOG(guscdiff(i)/constr_homology)
6500 c write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps
6501 c write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s
6502 c Uconst_back=Uconst_back+usc_diff(i)
6504 c Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?)
6506 c New implment: multiplied by sum_sguscdiff
6509 enddo ! (i-loop for dscdiff)
6514 write(iout,*) "------- SC restrs end -------"
6515 write (iout,*) "------ After SC loop in e_modeller ------"
6516 do i=loc_start,loc_end
6517 write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
6518 write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
6520 if (waga_theta.eq.1.0d0) then
6521 write (iout,*) "in e_modeller after SC restr end: dutheta"
6522 do i=ithet_start,ithet_end
6523 write (iout,*) i,dutheta(i)
6526 if (waga_d.eq.1.0d0) then
6527 write (iout,*) "e_modeller after SC loop: duscdiff/x"
6529 write (iout,*) i,(duscdiff(j,i),j=1,3)
6530 write (iout,*) i,(duscdiffx(j,i),j=1,3)
6535 c Total energy from homology restraints
6537 write (iout,*) "odleg",odleg," kat",kat
6540 c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
6542 c ehomology_constr=odleg+kat
6544 c For Lorentzian-type Urestr
6547 if (waga_dist.ge.0.0d0) then
6549 c For Gaussian-type Urestr
6551 ehomology_constr=(waga_dist*odleg+waga_angle*kat+
6552 & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6553 c write (iout,*) "ehomology_constr=",ehomology_constr
6556 c For Lorentzian-type Urestr
6558 ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
6559 & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6560 c write (iout,*) "ehomology_constr=",ehomology_constr
6563 write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
6564 & "Eval",waga_theta,eval,
6565 & "Erot",waga_d,Erot
6566 write (iout,*) "ehomology_constr",ehomology_constr
6572 748 format(a8,f12.3,a6,f12.3,a7,f12.3)
6573 747 format(a12,i4,i4,i4,f8.3,f8.3)
6574 746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3)
6575 778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3)
6576 779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X,
6577 & f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3)
6580 c------------------------------------------------------------------------------
6581 subroutine etor_d(etors_d)
6582 C 6/23/01 Compute double torsional energy
6583 implicit real*8 (a-h,o-z)
6584 include 'DIMENSIONS'
6585 include 'COMMON.VAR'
6586 include 'COMMON.GEO'
6587 include 'COMMON.LOCAL'
6588 include 'COMMON.TORSION'
6589 include 'COMMON.INTERACT'
6590 include 'COMMON.DERIV'
6591 include 'COMMON.CHAIN'
6592 include 'COMMON.NAMES'
6593 include 'COMMON.IOUNITS'
6594 include 'COMMON.FFIELD'
6595 include 'COMMON.TORCNSTR'
6596 include 'COMMON.CONTROL'
6598 C Set lprn=.true. for debugging
6602 do i=iphid_start,iphid_end
6604 itori=itortyp(itype(i-2))
6605 itori1=itortyp(itype(i-1))
6606 itori2=itortyp(itype(i))
6611 do j=1,ntermd_1(itori,itori1,itori2)
6612 v1cij=v1c(1,j,itori,itori1,itori2)
6613 v1sij=v1s(1,j,itori,itori1,itori2)
6614 v2cij=v1c(2,j,itori,itori1,itori2)
6615 v2sij=v1s(2,j,itori,itori1,itori2)
6616 cosphi1=dcos(j*phii)
6617 sinphi1=dsin(j*phii)
6618 cosphi2=dcos(j*phii1)
6619 sinphi2=dsin(j*phii1)
6620 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
6621 & v2cij*cosphi2+v2sij*sinphi2
6622 if (energy_dec) etors_d_ii=etors_d_ii+
6623 & v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
6624 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
6625 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
6627 do k=2,ntermd_2(itori,itori1,itori2)
6629 v1cdij = v2c(k,l,itori,itori1,itori2)
6630 v2cdij = v2c(l,k,itori,itori1,itori2)
6631 v1sdij = v2s(k,l,itori,itori1,itori2)
6632 v2sdij = v2s(l,k,itori,itori1,itori2)
6633 cosphi1p2=dcos(l*phii+(k-l)*phii1)
6634 cosphi1m2=dcos(l*phii-(k-l)*phii1)
6635 sinphi1p2=dsin(l*phii+(k-l)*phii1)
6636 sinphi1m2=dsin(l*phii-(k-l)*phii1)
6637 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6638 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
6639 if (energy_dec) etors_d_ii=etors_d_ii+
6640 & v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6641 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
6642 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
6643 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
6644 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
6645 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
6648 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
6649 & 'etor_d',i,etors_d_ii
6650 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
6651 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
6652 c write (iout,*) "gloci", gloc(i-3,icg)
6657 c------------------------------------------------------------------------------
6658 subroutine eback_sc_corr(esccor)
6659 c 7/21/2007 Correlations between the backbone-local and side-chain-local
6660 c conformational states; temporarily implemented as differences
6661 c between UNRES torsional potentials (dependent on three types of
6662 c residues) and the torsional potentials dependent on all 20 types
6663 c of residues computed from AM1 energy surfaces of terminally-blocked
6664 c amino-acid residues.
6665 implicit real*8 (a-h,o-z)
6666 include 'DIMENSIONS'
6667 include 'COMMON.VAR'
6668 include 'COMMON.GEO'
6669 include 'COMMON.LOCAL'
6670 include 'COMMON.TORSION'
6671 include 'COMMON.SCCOR'
6672 include 'COMMON.INTERACT'
6673 include 'COMMON.DERIV'
6674 include 'COMMON.CHAIN'
6675 include 'COMMON.NAMES'
6676 include 'COMMON.IOUNITS'
6677 include 'COMMON.FFIELD'
6678 include 'COMMON.CONTROL'
6680 C Set lprn=.true. for debugging
6683 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
6685 do i=itau_start,itau_end
6687 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
6688 isccori=isccortyp(itype(i-2))
6689 isccori1=isccortyp(itype(i-1))
6691 cccc Added 9 May 2012
6692 cc Tauangle is torsional engle depending on the value of first digit
6693 c(see comment below)
6694 cc Omicron is flat angle depending on the value of first digit
6695 c(see comment below)
6698 do intertyp=1,3 !intertyp
6699 cc Added 09 May 2012 (Adasko)
6700 cc Intertyp means interaction type of backbone mainchain correlation:
6701 c 1 = SC...Ca...Ca...Ca
6702 c 2 = Ca...Ca...Ca...SC
6703 c 3 = SC...Ca...Ca...SCi
6705 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
6706 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
6707 & (itype(i-1).eq.21)))
6708 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
6709 & .or.(itype(i-2).eq.21)))
6710 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6711 & (itype(i-1).eq.21)))) cycle
6712 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
6713 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
6715 do j=1,nterm_sccor(isccori,isccori1)
6716 v1ij=v1sccor(j,intertyp,isccori,isccori1)
6717 v2ij=v2sccor(j,intertyp,isccori,isccori1)
6718 cosphi=dcos(j*tauangle(intertyp,i))
6719 sinphi=dsin(j*tauangle(intertyp,i))
6720 esccor=esccor+v1ij*cosphi+v2ij*sinphi
6721 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6723 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6724 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6725 c &gloc_sc(intertyp,i-3,icg)
6727 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6728 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6729 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
6730 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6731 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6735 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6739 c----------------------------------------------------------------------------
6740 subroutine multibody(ecorr)
6741 C This subroutine calculates multi-body contributions to energy following
6742 C the idea of Skolnick et al. If side chains I and J make a contact and
6743 C at the same time side chains I+1 and J+1 make a contact, an extra
6744 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6745 implicit real*8 (a-h,o-z)
6746 include 'DIMENSIONS'
6747 include 'COMMON.IOUNITS'
6748 include 'COMMON.DERIV'
6749 include 'COMMON.INTERACT'
6750 include 'COMMON.CONTACTS'
6751 double precision gx(3),gx1(3)
6754 C Set lprn=.true. for debugging
6758 write (iout,'(a)') 'Contact function values:'
6760 write (iout,'(i2,20(1x,i2,f10.5))')
6761 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6776 num_conti=num_cont(i)
6777 num_conti1=num_cont(i1)
6782 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6783 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6784 cd & ' ishift=',ishift
6785 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6786 C The system gains extra energy.
6787 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6788 endif ! j1==j+-ishift
6797 c------------------------------------------------------------------------------
6798 double precision function esccorr(i,j,k,l,jj,kk)
6799 implicit real*8 (a-h,o-z)
6800 include 'DIMENSIONS'
6801 include 'COMMON.IOUNITS'
6802 include 'COMMON.DERIV'
6803 include 'COMMON.INTERACT'
6804 include 'COMMON.CONTACTS'
6805 double precision gx(3),gx1(3)
6810 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6811 C Calculate the multi-body contribution to energy.
6812 C Calculate multi-body contributions to the gradient.
6813 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6814 cd & k,l,(gacont(m,kk,k),m=1,3)
6816 gx(m) =ekl*gacont(m,jj,i)
6817 gx1(m)=eij*gacont(m,kk,k)
6818 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6819 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6820 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6821 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6825 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6830 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6836 c------------------------------------------------------------------------------
6837 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6838 C This subroutine calculates multi-body contributions to hydrogen-bonding
6839 implicit real*8 (a-h,o-z)
6840 include 'DIMENSIONS'
6841 include 'COMMON.IOUNITS'
6844 parameter (max_cont=maxconts)
6845 parameter (max_dim=26)
6846 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6847 double precision zapas(max_dim,maxconts,max_fg_procs),
6848 & zapas_recv(max_dim,maxconts,max_fg_procs)
6849 common /przechowalnia/ zapas
6850 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6851 & status_array(MPI_STATUS_SIZE,maxconts*2)
6853 include 'COMMON.SETUP'
6854 include 'COMMON.FFIELD'
6855 include 'COMMON.DERIV'
6856 include 'COMMON.INTERACT'
6857 include 'COMMON.CONTACTS'
6858 include 'COMMON.CONTROL'
6859 include 'COMMON.LOCAL'
6860 double precision gx(3),gx1(3),time00
6863 C Set lprn=.true. for debugging
6868 if (nfgtasks.le.1) goto 30
6870 write (iout,'(a)') 'Contact function values before RECEIVE:'
6872 write (iout,'(2i3,50(1x,i2,f5.2))')
6873 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6874 & j=1,num_cont_hb(i))
6878 do i=1,ntask_cont_from
6881 do i=1,ntask_cont_to
6884 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6886 C Make the list of contacts to send to send to other procesors
6887 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6889 do i=iturn3_start,iturn3_end
6890 c write (iout,*) "make contact list turn3",i," num_cont",
6892 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6894 do i=iturn4_start,iturn4_end
6895 c write (iout,*) "make contact list turn4",i," num_cont",
6897 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6901 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6903 do j=1,num_cont_hb(i)
6906 iproc=iint_sent_local(k,jjc,ii)
6907 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6908 if (iproc.gt.0) then
6909 ncont_sent(iproc)=ncont_sent(iproc)+1
6910 nn=ncont_sent(iproc)
6912 zapas(2,nn,iproc)=jjc
6913 zapas(3,nn,iproc)=facont_hb(j,i)
6914 zapas(4,nn,iproc)=ees0p(j,i)
6915 zapas(5,nn,iproc)=ees0m(j,i)
6916 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6917 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6918 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6919 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6920 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6921 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6922 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6923 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6924 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6925 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6926 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6927 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6928 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6929 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6930 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6931 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6932 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6933 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6934 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6935 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6936 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6943 & "Numbers of contacts to be sent to other processors",
6944 & (ncont_sent(i),i=1,ntask_cont_to)
6945 write (iout,*) "Contacts sent"
6946 do ii=1,ntask_cont_to
6948 iproc=itask_cont_to(ii)
6949 write (iout,*) nn," contacts to processor",iproc,
6950 & " of CONT_TO_COMM group"
6952 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6960 CorrelID1=nfgtasks+fg_rank+1
6962 C Receive the numbers of needed contacts from other processors
6963 do ii=1,ntask_cont_from
6964 iproc=itask_cont_from(ii)
6966 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6967 & FG_COMM,req(ireq),IERR)
6969 c write (iout,*) "IRECV ended"
6971 C Send the number of contacts needed by other processors
6972 do ii=1,ntask_cont_to
6973 iproc=itask_cont_to(ii)
6975 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6976 & FG_COMM,req(ireq),IERR)
6978 c write (iout,*) "ISEND ended"
6979 c write (iout,*) "number of requests (nn)",ireq
6982 & call MPI_Waitall(ireq,req,status_array,ierr)
6984 c & "Numbers of contacts to be received from other processors",
6985 c & (ncont_recv(i),i=1,ntask_cont_from)
6989 do ii=1,ntask_cont_from
6990 iproc=itask_cont_from(ii)
6992 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6993 c & " of CONT_TO_COMM group"
6997 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6998 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6999 c write (iout,*) "ireq,req",ireq,req(ireq)
7002 C Send the contacts to processors that need them
7003 do ii=1,ntask_cont_to
7004 iproc=itask_cont_to(ii)
7006 c write (iout,*) nn," contacts to processor",iproc,
7007 c & " of CONT_TO_COMM group"
7010 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7011 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7012 c write (iout,*) "ireq,req",ireq,req(ireq)
7014 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7018 c write (iout,*) "number of requests (contacts)",ireq
7019 c write (iout,*) "req",(req(i),i=1,4)
7022 & call MPI_Waitall(ireq,req,status_array,ierr)
7023 do iii=1,ntask_cont_from
7024 iproc=itask_cont_from(iii)
7027 write (iout,*) "Received",nn," contacts from processor",iproc,
7028 & " of CONT_FROM_COMM group"
7031 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
7036 ii=zapas_recv(1,i,iii)
7037 c Flag the received contacts to prevent double-counting
7038 jj=-zapas_recv(2,i,iii)
7039 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7041 nnn=num_cont_hb(ii)+1
7044 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
7045 ees0p(nnn,ii)=zapas_recv(4,i,iii)
7046 ees0m(nnn,ii)=zapas_recv(5,i,iii)
7047 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
7048 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
7049 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
7050 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
7051 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
7052 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
7053 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
7054 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
7055 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
7056 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
7057 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
7058 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
7059 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
7060 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
7061 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
7062 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
7063 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
7064 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
7065 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
7066 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
7067 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
7072 write (iout,'(a)') 'Contact function values after receive:'
7074 write (iout,'(2i3,50(1x,i3,f5.2))')
7075 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7076 & j=1,num_cont_hb(i))
7083 write (iout,'(a)') 'Contact function values:'
7085 write (iout,'(2i3,50(1x,i3,f5.2))')
7086 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7087 & j=1,num_cont_hb(i))
7091 C Remove the loop below after debugging !!!
7098 C Calculate the local-electrostatic correlation terms
7099 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
7101 num_conti=num_cont_hb(i)
7102 num_conti1=num_cont_hb(i+1)
7109 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7110 c & ' jj=',jj,' kk=',kk
7111 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7112 & .or. j.lt.0 .and. j1.gt.0) .and.
7113 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7114 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7115 C The system gains extra energy.
7116 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
7117 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
7118 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
7120 else if (j1.eq.j) then
7121 C Contacts I-J and I-(J+1) occur simultaneously.
7122 C The system loses extra energy.
7123 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
7128 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7129 c & ' jj=',jj,' kk=',kk
7131 C Contacts I-J and (I+1)-J occur simultaneously.
7132 C The system loses extra energy.
7133 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
7140 c------------------------------------------------------------------------------
7141 subroutine add_hb_contact(ii,jj,itask)
7142 implicit real*8 (a-h,o-z)
7143 include "DIMENSIONS"
7144 include "COMMON.IOUNITS"
7147 parameter (max_cont=maxconts)
7148 parameter (max_dim=26)
7149 include "COMMON.CONTACTS"
7150 double precision zapas(max_dim,maxconts,max_fg_procs),
7151 & zapas_recv(max_dim,maxconts,max_fg_procs)
7152 common /przechowalnia/ zapas
7153 integer i,j,ii,jj,iproc,itask(4),nn
7154 c write (iout,*) "itask",itask
7157 if (iproc.gt.0) then
7158 do j=1,num_cont_hb(ii)
7160 c write (iout,*) "i",ii," j",jj," jjc",jjc
7162 ncont_sent(iproc)=ncont_sent(iproc)+1
7163 nn=ncont_sent(iproc)
7164 zapas(1,nn,iproc)=ii
7165 zapas(2,nn,iproc)=jjc
7166 zapas(3,nn,iproc)=facont_hb(j,ii)
7167 zapas(4,nn,iproc)=ees0p(j,ii)
7168 zapas(5,nn,iproc)=ees0m(j,ii)
7169 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
7170 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
7171 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
7172 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
7173 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
7174 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
7175 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
7176 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
7177 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
7178 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
7179 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
7180 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
7181 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
7182 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
7183 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
7184 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
7185 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
7186 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
7187 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
7188 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
7189 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
7197 c------------------------------------------------------------------------------
7198 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
7200 C This subroutine calculates multi-body contributions to hydrogen-bonding
7201 implicit real*8 (a-h,o-z)
7202 include 'DIMENSIONS'
7203 include 'COMMON.IOUNITS'
7206 parameter (max_cont=maxconts)
7207 parameter (max_dim=70)
7208 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
7209 double precision zapas(max_dim,maxconts,max_fg_procs),
7210 & zapas_recv(max_dim,maxconts,max_fg_procs)
7211 common /przechowalnia/ zapas
7212 integer status(MPI_STATUS_SIZE),req(maxconts*2),
7213 & status_array(MPI_STATUS_SIZE,maxconts*2)
7215 include 'COMMON.SETUP'
7216 include 'COMMON.FFIELD'
7217 include 'COMMON.DERIV'
7218 include 'COMMON.LOCAL'
7219 include 'COMMON.INTERACT'
7220 include 'COMMON.CONTACTS'
7221 include 'COMMON.CHAIN'
7222 include 'COMMON.CONTROL'
7223 double precision gx(3),gx1(3)
7224 integer num_cont_hb_old(maxres)
7226 double precision eello4,eello5,eelo6,eello_turn6
7227 external eello4,eello5,eello6,eello_turn6
7228 C Set lprn=.true. for debugging
7233 num_cont_hb_old(i)=num_cont_hb(i)
7237 if (nfgtasks.le.1) goto 30
7239 write (iout,'(a)') 'Contact function values before RECEIVE:'
7241 write (iout,'(2i3,50(1x,i2,f5.2))')
7242 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7243 & j=1,num_cont_hb(i))
7247 do i=1,ntask_cont_from
7250 do i=1,ntask_cont_to
7253 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
7255 C Make the list of contacts to send to send to other procesors
7256 do i=iturn3_start,iturn3_end
7257 c write (iout,*) "make contact list turn3",i," num_cont",
7259 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
7261 do i=iturn4_start,iturn4_end
7262 c write (iout,*) "make contact list turn4",i," num_cont",
7264 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
7268 c write (iout,*) "make contact list longrange",i,ii," num_cont",
7270 do j=1,num_cont_hb(i)
7273 iproc=iint_sent_local(k,jjc,ii)
7274 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
7275 if (iproc.ne.0) then
7276 ncont_sent(iproc)=ncont_sent(iproc)+1
7277 nn=ncont_sent(iproc)
7279 zapas(2,nn,iproc)=jjc
7280 zapas(3,nn,iproc)=d_cont(j,i)
7284 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
7289 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
7297 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
7308 & "Numbers of contacts to be sent to other processors",
7309 & (ncont_sent(i),i=1,ntask_cont_to)
7310 write (iout,*) "Contacts sent"
7311 do ii=1,ntask_cont_to
7313 iproc=itask_cont_to(ii)
7314 write (iout,*) nn," contacts to processor",iproc,
7315 & " of CONT_TO_COMM group"
7317 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
7325 CorrelID1=nfgtasks+fg_rank+1
7327 C Receive the numbers of needed contacts from other processors
7328 do ii=1,ntask_cont_from
7329 iproc=itask_cont_from(ii)
7331 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
7332 & FG_COMM,req(ireq),IERR)
7334 c write (iout,*) "IRECV ended"
7336 C Send the number of contacts needed by other processors
7337 do ii=1,ntask_cont_to
7338 iproc=itask_cont_to(ii)
7340 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
7341 & FG_COMM,req(ireq),IERR)
7343 c write (iout,*) "ISEND ended"
7344 c write (iout,*) "number of requests (nn)",ireq
7347 & call MPI_Waitall(ireq,req,status_array,ierr)
7349 c & "Numbers of contacts to be received from other processors",
7350 c & (ncont_recv(i),i=1,ntask_cont_from)
7354 do ii=1,ntask_cont_from
7355 iproc=itask_cont_from(ii)
7357 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
7358 c & " of CONT_TO_COMM group"
7362 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
7363 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7364 c write (iout,*) "ireq,req",ireq,req(ireq)
7367 C Send the contacts to processors that need them
7368 do ii=1,ntask_cont_to
7369 iproc=itask_cont_to(ii)
7371 c write (iout,*) nn," contacts to processor",iproc,
7372 c & " of CONT_TO_COMM group"
7375 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7376 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7377 c write (iout,*) "ireq,req",ireq,req(ireq)
7379 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7383 c write (iout,*) "number of requests (contacts)",ireq
7384 c write (iout,*) "req",(req(i),i=1,4)
7387 & call MPI_Waitall(ireq,req,status_array,ierr)
7388 do iii=1,ntask_cont_from
7389 iproc=itask_cont_from(iii)
7392 write (iout,*) "Received",nn," contacts from processor",iproc,
7393 & " of CONT_FROM_COMM group"
7396 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
7401 ii=zapas_recv(1,i,iii)
7402 c Flag the received contacts to prevent double-counting
7403 jj=-zapas_recv(2,i,iii)
7404 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7406 nnn=num_cont_hb(ii)+1
7409 d_cont(nnn,ii)=zapas_recv(3,i,iii)
7413 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
7418 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
7426 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
7435 write (iout,'(a)') 'Contact function values after receive:'
7437 write (iout,'(2i3,50(1x,i3,5f6.3))')
7438 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7439 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7446 write (iout,'(a)') 'Contact function values:'
7448 write (iout,'(2i3,50(1x,i2,5f6.3))')
7449 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7450 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7456 C Remove the loop below after debugging !!!
7463 C Calculate the dipole-dipole interaction energies
7464 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
7465 do i=iatel_s,iatel_e+1
7466 num_conti=num_cont_hb(i)
7475 C Calculate the local-electrostatic correlation terms
7476 c write (iout,*) "gradcorr5 in eello5 before loop"
7478 c write (iout,'(i5,3f10.5)')
7479 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7481 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
7482 c write (iout,*) "corr loop i",i
7484 num_conti=num_cont_hb(i)
7485 num_conti1=num_cont_hb(i+1)
7492 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7493 c & ' jj=',jj,' kk=',kk
7494 c if (j1.eq.j+1 .or. j1.eq.j-1) then
7495 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7496 & .or. j.lt.0 .and. j1.gt.0) .and.
7497 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7498 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7499 C The system gains extra energy.
7501 sqd1=dsqrt(d_cont(jj,i))
7502 sqd2=dsqrt(d_cont(kk,i1))
7503 sred_geom = sqd1*sqd2
7504 IF (sred_geom.lt.cutoff_corr) THEN
7505 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
7507 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
7508 cd & ' jj=',jj,' kk=',kk
7509 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
7510 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
7512 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
7513 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
7516 cd write (iout,*) 'sred_geom=',sred_geom,
7517 cd & ' ekont=',ekont,' fprim=',fprimcont,
7518 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
7519 cd write (iout,*) "g_contij",g_contij
7520 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
7521 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
7522 call calc_eello(i,jp,i+1,jp1,jj,kk)
7523 if (wcorr4.gt.0.0d0)
7524 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
7525 if (energy_dec.and.wcorr4.gt.0.0d0)
7526 1 write (iout,'(a6,4i5,0pf7.3)')
7527 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
7528 c write (iout,*) "gradcorr5 before eello5"
7530 c write (iout,'(i5,3f10.5)')
7531 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7533 if (wcorr5.gt.0.0d0)
7534 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
7535 c write (iout,*) "gradcorr5 after eello5"
7537 c write (iout,'(i5,3f10.5)')
7538 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7540 if (energy_dec.and.wcorr5.gt.0.0d0)
7541 1 write (iout,'(a6,4i5,0pf7.3)')
7542 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
7543 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
7544 cd write(2,*)'ijkl',i,jp,i+1,jp1
7545 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
7546 & .or. wturn6.eq.0.0d0))then
7547 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
7548 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
7549 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7550 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
7551 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
7552 cd & 'ecorr6=',ecorr6
7553 cd write (iout,'(4e15.5)') sred_geom,
7554 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
7555 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
7556 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
7557 else if (wturn6.gt.0.0d0
7558 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
7559 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
7560 eturn6=eturn6+eello_turn6(i,jj,kk)
7561 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7562 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
7563 cd write (2,*) 'multibody_eello:eturn6',eturn6
7572 num_cont_hb(i)=num_cont_hb_old(i)
7574 c write (iout,*) "gradcorr5 in eello5"
7576 c write (iout,'(i5,3f10.5)')
7577 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7581 c------------------------------------------------------------------------------
7582 subroutine add_hb_contact_eello(ii,jj,itask)
7583 implicit real*8 (a-h,o-z)
7584 include "DIMENSIONS"
7585 include "COMMON.IOUNITS"
7588 parameter (max_cont=maxconts)
7589 parameter (max_dim=70)
7590 include "COMMON.CONTACTS"
7591 double precision zapas(max_dim,maxconts,max_fg_procs),
7592 & zapas_recv(max_dim,maxconts,max_fg_procs)
7593 common /przechowalnia/ zapas
7594 integer i,j,ii,jj,iproc,itask(4),nn
7595 c write (iout,*) "itask",itask
7598 if (iproc.gt.0) then
7599 do j=1,num_cont_hb(ii)
7601 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
7603 ncont_sent(iproc)=ncont_sent(iproc)+1
7604 nn=ncont_sent(iproc)
7605 zapas(1,nn,iproc)=ii
7606 zapas(2,nn,iproc)=jjc
7607 zapas(3,nn,iproc)=d_cont(j,ii)
7611 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
7616 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
7624 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
7636 c------------------------------------------------------------------------------
7637 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
7638 implicit real*8 (a-h,o-z)
7639 include 'DIMENSIONS'
7640 include 'COMMON.IOUNITS'
7641 include 'COMMON.DERIV'
7642 include 'COMMON.INTERACT'
7643 include 'COMMON.CONTACTS'
7644 double precision gx(3),gx1(3)
7654 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
7655 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
7656 C Following 4 lines for diagnostics.
7661 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
7662 c & 'Contacts ',i,j,
7663 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
7664 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
7666 C Calculate the multi-body contribution to energy.
7667 c ecorr=ecorr+ekont*ees
7668 C Calculate multi-body contributions to the gradient.
7669 coeffpees0pij=coeffp*ees0pij
7670 coeffmees0mij=coeffm*ees0mij
7671 coeffpees0pkl=coeffp*ees0pkl
7672 coeffmees0mkl=coeffm*ees0mkl
7674 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
7675 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
7676 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
7677 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
7678 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
7679 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
7680 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
7681 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
7682 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
7683 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
7684 & coeffmees0mij*gacontm_hb1(ll,kk,k))
7685 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
7686 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
7687 & coeffmees0mij*gacontm_hb2(ll,kk,k))
7688 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
7689 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
7690 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
7691 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
7692 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
7693 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
7694 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
7695 & coeffmees0mij*gacontm_hb3(ll,kk,k))
7696 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
7697 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
7698 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
7703 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7704 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
7705 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
7706 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7711 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7712 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
7713 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7714 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7717 c write (iout,*) "ehbcorr",ekont*ees
7722 C---------------------------------------------------------------------------
7723 subroutine dipole(i,j,jj)
7724 implicit real*8 (a-h,o-z)
7725 include 'DIMENSIONS'
7726 include 'COMMON.IOUNITS'
7727 include 'COMMON.CHAIN'
7728 include 'COMMON.FFIELD'
7729 include 'COMMON.DERIV'
7730 include 'COMMON.INTERACT'
7731 include 'COMMON.CONTACTS'
7732 include 'COMMON.TORSION'
7733 include 'COMMON.VAR'
7734 include 'COMMON.GEO'
7735 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7737 iti1 = itortyp(itype(i+1))
7738 if (j.lt.nres-1) then
7739 itj1 = itortyp(itype(j+1))
7744 dipi(iii,1)=Ub2(iii,i)
7745 dipderi(iii)=Ub2der(iii,i)
7746 dipi(iii,2)=b1(iii,iti1)
7747 dipj(iii,1)=Ub2(iii,j)
7748 dipderj(iii)=Ub2der(iii,j)
7749 dipj(iii,2)=b1(iii,itj1)
7753 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7756 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7763 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7767 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7772 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7773 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7775 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7777 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7779 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7784 C---------------------------------------------------------------------------
7785 subroutine calc_eello(i,j,k,l,jj,kk)
7787 C This subroutine computes matrices and vectors needed to calculate
7788 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7790 implicit real*8 (a-h,o-z)
7791 include 'DIMENSIONS'
7792 include 'COMMON.IOUNITS'
7793 include 'COMMON.CHAIN'
7794 include 'COMMON.DERIV'
7795 include 'COMMON.INTERACT'
7796 include 'COMMON.CONTACTS'
7797 include 'COMMON.TORSION'
7798 include 'COMMON.VAR'
7799 include 'COMMON.GEO'
7800 include 'COMMON.FFIELD'
7801 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7802 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7805 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7806 cd & ' jj=',jj,' kk=',kk
7807 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7808 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7809 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7812 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7813 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7816 call transpose2(aa1(1,1),aa1t(1,1))
7817 call transpose2(aa2(1,1),aa2t(1,1))
7820 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7821 & aa1tder(1,1,lll,kkk))
7822 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7823 & aa2tder(1,1,lll,kkk))
7827 C parallel orientation of the two CA-CA-CA frames.
7829 iti=itortyp(itype(i))
7833 itk1=itortyp(itype(k+1))
7834 itj=itortyp(itype(j))
7835 if (l.lt.nres-1) then
7836 itl1=itortyp(itype(l+1))
7840 C A1 kernel(j+1) A2T
7842 cd write (iout,'(3f10.5,5x,3f10.5)')
7843 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7845 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7846 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7847 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7848 C Following matrices are needed only for 6-th order cumulants
7849 IF (wcorr6.gt.0.0d0) THEN
7850 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7851 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7852 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7853 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7854 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7855 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7856 & ADtEAderx(1,1,1,1,1,1))
7858 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7859 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7860 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7861 & ADtEA1derx(1,1,1,1,1,1))
7863 C End 6-th order cumulants
7866 cd write (2,*) 'In calc_eello6'
7868 cd write (2,*) 'iii=',iii
7870 cd write (2,*) 'kkk=',kkk
7872 cd write (2,'(3(2f10.5),5x)')
7873 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7878 call transpose2(EUgder(1,1,k),auxmat(1,1))
7879 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7880 call transpose2(EUg(1,1,k),auxmat(1,1))
7881 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7882 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7886 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7887 & EAEAderx(1,1,lll,kkk,iii,1))
7891 C A1T kernel(i+1) A2
7892 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7893 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7894 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7895 C Following matrices are needed only for 6-th order cumulants
7896 IF (wcorr6.gt.0.0d0) THEN
7897 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7898 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7899 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7900 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7901 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7902 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7903 & ADtEAderx(1,1,1,1,1,2))
7904 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7905 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7906 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7907 & ADtEA1derx(1,1,1,1,1,2))
7909 C End 6-th order cumulants
7910 call transpose2(EUgder(1,1,l),auxmat(1,1))
7911 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7912 call transpose2(EUg(1,1,l),auxmat(1,1))
7913 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7914 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7918 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7919 & EAEAderx(1,1,lll,kkk,iii,2))
7924 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7925 C They are needed only when the fifth- or the sixth-order cumulants are
7927 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7928 call transpose2(AEA(1,1,1),auxmat(1,1))
7929 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7930 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7931 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7932 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7933 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7934 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7935 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7936 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7937 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7938 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7939 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7940 call transpose2(AEA(1,1,2),auxmat(1,1))
7941 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7942 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7943 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7944 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7945 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7946 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7947 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7948 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7949 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7950 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7951 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7952 C Calculate the Cartesian derivatives of the vectors.
7956 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7957 call matvec2(auxmat(1,1),b1(1,iti),
7958 & AEAb1derx(1,lll,kkk,iii,1,1))
7959 call matvec2(auxmat(1,1),Ub2(1,i),
7960 & AEAb2derx(1,lll,kkk,iii,1,1))
7961 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7962 & AEAb1derx(1,lll,kkk,iii,2,1))
7963 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7964 & AEAb2derx(1,lll,kkk,iii,2,1))
7965 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7966 call matvec2(auxmat(1,1),b1(1,itj),
7967 & AEAb1derx(1,lll,kkk,iii,1,2))
7968 call matvec2(auxmat(1,1),Ub2(1,j),
7969 & AEAb2derx(1,lll,kkk,iii,1,2))
7970 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7971 & AEAb1derx(1,lll,kkk,iii,2,2))
7972 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7973 & AEAb2derx(1,lll,kkk,iii,2,2))
7980 C Antiparallel orientation of the two CA-CA-CA frames.
7982 iti=itortyp(itype(i))
7986 itk1=itortyp(itype(k+1))
7987 itl=itortyp(itype(l))
7988 itj=itortyp(itype(j))
7989 if (j.lt.nres-1) then
7990 itj1=itortyp(itype(j+1))
7994 C A2 kernel(j-1)T A1T
7995 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7996 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7997 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7998 C Following matrices are needed only for 6-th order cumulants
7999 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8000 & j.eq.i+4 .and. l.eq.i+3)) THEN
8001 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8002 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
8003 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
8004 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8005 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
8006 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
8007 & ADtEAderx(1,1,1,1,1,1))
8008 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8009 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
8010 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
8011 & ADtEA1derx(1,1,1,1,1,1))
8013 C End 6-th order cumulants
8014 call transpose2(EUgder(1,1,k),auxmat(1,1))
8015 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
8016 call transpose2(EUg(1,1,k),auxmat(1,1))
8017 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
8018 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
8022 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8023 & EAEAderx(1,1,lll,kkk,iii,1))
8027 C A2T kernel(i+1)T A1
8028 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8029 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
8030 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
8031 C Following matrices are needed only for 6-th order cumulants
8032 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8033 & j.eq.i+4 .and. l.eq.i+3)) THEN
8034 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8035 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
8036 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
8037 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8038 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
8039 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
8040 & ADtEAderx(1,1,1,1,1,2))
8041 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8042 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
8043 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
8044 & ADtEA1derx(1,1,1,1,1,2))
8046 C End 6-th order cumulants
8047 call transpose2(EUgder(1,1,j),auxmat(1,1))
8048 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
8049 call transpose2(EUg(1,1,j),auxmat(1,1))
8050 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
8051 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
8055 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8056 & EAEAderx(1,1,lll,kkk,iii,2))
8061 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
8062 C They are needed only when the fifth- or the sixth-order cumulants are
8064 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
8065 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
8066 call transpose2(AEA(1,1,1),auxmat(1,1))
8067 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
8068 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
8069 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
8070 call transpose2(AEAderg(1,1,1),auxmat(1,1))
8071 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
8072 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
8073 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
8074 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
8075 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
8076 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
8077 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
8078 call transpose2(AEA(1,1,2),auxmat(1,1))
8079 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
8080 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
8081 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
8082 call transpose2(AEAderg(1,1,2),auxmat(1,1))
8083 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
8084 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
8085 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
8086 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
8087 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
8088 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
8089 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
8090 C Calculate the Cartesian derivatives of the vectors.
8094 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
8095 call matvec2(auxmat(1,1),b1(1,iti),
8096 & AEAb1derx(1,lll,kkk,iii,1,1))
8097 call matvec2(auxmat(1,1),Ub2(1,i),
8098 & AEAb2derx(1,lll,kkk,iii,1,1))
8099 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8100 & AEAb1derx(1,lll,kkk,iii,2,1))
8101 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
8102 & AEAb2derx(1,lll,kkk,iii,2,1))
8103 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
8104 call matvec2(auxmat(1,1),b1(1,itl),
8105 & AEAb1derx(1,lll,kkk,iii,1,2))
8106 call matvec2(auxmat(1,1),Ub2(1,l),
8107 & AEAb2derx(1,lll,kkk,iii,1,2))
8108 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
8109 & AEAb1derx(1,lll,kkk,iii,2,2))
8110 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
8111 & AEAb2derx(1,lll,kkk,iii,2,2))
8120 C---------------------------------------------------------------------------
8121 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
8122 & KK,KKderg,AKA,AKAderg,AKAderx)
8126 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
8127 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
8128 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
8133 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
8135 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
8138 cd if (lprn) write (2,*) 'In kernel'
8140 cd if (lprn) write (2,*) 'kkk=',kkk
8142 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
8143 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
8145 cd write (2,*) 'lll=',lll
8146 cd write (2,*) 'iii=1'
8148 cd write (2,'(3(2f10.5),5x)')
8149 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
8152 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
8153 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
8155 cd write (2,*) 'lll=',lll
8156 cd write (2,*) 'iii=2'
8158 cd write (2,'(3(2f10.5),5x)')
8159 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
8166 C---------------------------------------------------------------------------
8167 double precision function eello4(i,j,k,l,jj,kk)
8168 implicit real*8 (a-h,o-z)
8169 include 'DIMENSIONS'
8170 include 'COMMON.IOUNITS'
8171 include 'COMMON.CHAIN'
8172 include 'COMMON.DERIV'
8173 include 'COMMON.INTERACT'
8174 include 'COMMON.CONTACTS'
8175 include 'COMMON.TORSION'
8176 include 'COMMON.VAR'
8177 include 'COMMON.GEO'
8178 double precision pizda(2,2),ggg1(3),ggg2(3)
8179 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
8183 cd print *,'eello4:',i,j,k,l,jj,kk
8184 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
8185 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
8186 cold eij=facont_hb(jj,i)
8187 cold ekl=facont_hb(kk,k)
8189 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
8190 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
8191 gcorr_loc(k-1)=gcorr_loc(k-1)
8192 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
8194 gcorr_loc(l-1)=gcorr_loc(l-1)
8195 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8197 gcorr_loc(j-1)=gcorr_loc(j-1)
8198 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8203 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
8204 & -EAEAderx(2,2,lll,kkk,iii,1)
8205 cd derx(lll,kkk,iii)=0.0d0
8209 cd gcorr_loc(l-1)=0.0d0
8210 cd gcorr_loc(j-1)=0.0d0
8211 cd gcorr_loc(k-1)=0.0d0
8213 cd write (iout,*)'Contacts have occurred for peptide groups',
8214 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
8215 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
8216 if (j.lt.nres-1) then
8223 if (l.lt.nres-1) then
8231 cgrad ggg1(ll)=eel4*g_contij(ll,1)
8232 cgrad ggg2(ll)=eel4*g_contij(ll,2)
8233 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
8234 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
8235 cgrad ghalf=0.5d0*ggg1(ll)
8236 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
8237 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
8238 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
8239 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
8240 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
8241 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
8242 cgrad ghalf=0.5d0*ggg2(ll)
8243 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
8244 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
8245 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
8246 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
8247 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
8248 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
8252 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
8257 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
8262 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
8267 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
8271 cd write (2,*) iii,gcorr_loc(iii)
8274 cd write (2,*) 'ekont',ekont
8275 cd write (iout,*) 'eello4',ekont*eel4
8278 C---------------------------------------------------------------------------
8279 double precision function eello5(i,j,k,l,jj,kk)
8280 implicit real*8 (a-h,o-z)
8281 include 'DIMENSIONS'
8282 include 'COMMON.IOUNITS'
8283 include 'COMMON.CHAIN'
8284 include 'COMMON.DERIV'
8285 include 'COMMON.INTERACT'
8286 include 'COMMON.CONTACTS'
8287 include 'COMMON.TORSION'
8288 include 'COMMON.VAR'
8289 include 'COMMON.GEO'
8290 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
8291 double precision ggg1(3),ggg2(3)
8292 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8297 C /l\ / \ \ / \ / \ / C
8298 C / \ / \ \ / \ / \ / C
8299 C j| o |l1 | o | o| o | | o |o C
8300 C \ |/k\| |/ \| / |/ \| |/ \| C
8301 C \i/ \ / \ / / \ / \ C
8303 C (I) (II) (III) (IV) C
8305 C eello5_1 eello5_2 eello5_3 eello5_4 C
8307 C Antiparallel chains C
8310 C /j\ / \ \ / \ / \ / C
8311 C / \ / \ \ / \ / \ / C
8312 C j1| o |l | o | o| o | | o |o C
8313 C \ |/k\| |/ \| / |/ \| |/ \| C
8314 C \i/ \ / \ / / \ / \ C
8316 C (I) (II) (III) (IV) C
8318 C eello5_1 eello5_2 eello5_3 eello5_4 C
8320 C o denotes a local interaction, vertical lines an electrostatic interaction. C
8322 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8323 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
8328 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
8330 itk=itortyp(itype(k))
8331 itl=itortyp(itype(l))
8332 itj=itortyp(itype(j))
8337 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
8338 cd & eel5_3_num,eel5_4_num)
8342 derx(lll,kkk,iii)=0.0d0
8346 cd eij=facont_hb(jj,i)
8347 cd ekl=facont_hb(kk,k)
8349 cd write (iout,*)'Contacts have occurred for peptide groups',
8350 cd & i,j,' fcont:',eij,' eij',' and ',k,l
8352 C Contribution from the graph I.
8353 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
8354 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
8355 call transpose2(EUg(1,1,k),auxmat(1,1))
8356 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
8357 vv(1)=pizda(1,1)-pizda(2,2)
8358 vv(2)=pizda(1,2)+pizda(2,1)
8359 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
8360 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8361 C Explicit gradient in virtual-dihedral angles.
8362 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
8363 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
8364 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
8365 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8366 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
8367 vv(1)=pizda(1,1)-pizda(2,2)
8368 vv(2)=pizda(1,2)+pizda(2,1)
8369 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8370 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
8371 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8372 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
8373 vv(1)=pizda(1,1)-pizda(2,2)
8374 vv(2)=pizda(1,2)+pizda(2,1)
8376 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
8377 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8378 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8380 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
8381 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8382 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8384 C Cartesian gradient
8388 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
8390 vv(1)=pizda(1,1)-pizda(2,2)
8391 vv(2)=pizda(1,2)+pizda(2,1)
8392 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8393 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
8394 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8400 C Contribution from graph II
8401 call transpose2(EE(1,1,itk),auxmat(1,1))
8402 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
8403 vv(1)=pizda(1,1)+pizda(2,2)
8404 vv(2)=pizda(2,1)-pizda(1,2)
8405 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
8406 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8407 C Explicit gradient in virtual-dihedral angles.
8408 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8409 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
8410 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
8411 vv(1)=pizda(1,1)+pizda(2,2)
8412 vv(2)=pizda(2,1)-pizda(1,2)
8414 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8415 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8416 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8418 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8419 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8420 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8422 C Cartesian gradient
8426 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8428 vv(1)=pizda(1,1)+pizda(2,2)
8429 vv(2)=pizda(2,1)-pizda(1,2)
8430 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8431 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
8432 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8440 C Parallel orientation
8441 C Contribution from graph III
8442 call transpose2(EUg(1,1,l),auxmat(1,1))
8443 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8444 vv(1)=pizda(1,1)-pizda(2,2)
8445 vv(2)=pizda(1,2)+pizda(2,1)
8446 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
8447 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8448 C Explicit gradient in virtual-dihedral angles.
8449 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8450 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
8451 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
8452 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8453 vv(1)=pizda(1,1)-pizda(2,2)
8454 vv(2)=pizda(1,2)+pizda(2,1)
8455 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8456 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
8457 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8458 call transpose2(EUgder(1,1,l),auxmat1(1,1))
8459 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8460 vv(1)=pizda(1,1)-pizda(2,2)
8461 vv(2)=pizda(1,2)+pizda(2,1)
8462 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8463 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
8464 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8465 C Cartesian gradient
8469 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8471 vv(1)=pizda(1,1)-pizda(2,2)
8472 vv(2)=pizda(1,2)+pizda(2,1)
8473 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8474 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
8475 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8480 C Contribution from graph IV
8482 call transpose2(EE(1,1,itl),auxmat(1,1))
8483 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8484 vv(1)=pizda(1,1)+pizda(2,2)
8485 vv(2)=pizda(2,1)-pizda(1,2)
8486 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
8487 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8488 C Explicit gradient in virtual-dihedral angles.
8489 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8490 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
8491 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8492 vv(1)=pizda(1,1)+pizda(2,2)
8493 vv(2)=pizda(2,1)-pizda(1,2)
8494 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8495 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
8496 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
8497 C Cartesian gradient
8501 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8503 vv(1)=pizda(1,1)+pizda(2,2)
8504 vv(2)=pizda(2,1)-pizda(1,2)
8505 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8506 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
8507 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8512 C Antiparallel orientation
8513 C Contribution from graph III
8515 call transpose2(EUg(1,1,j),auxmat(1,1))
8516 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8517 vv(1)=pizda(1,1)-pizda(2,2)
8518 vv(2)=pizda(1,2)+pizda(2,1)
8519 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
8520 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8521 C Explicit gradient in virtual-dihedral angles.
8522 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8523 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
8524 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
8525 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8526 vv(1)=pizda(1,1)-pizda(2,2)
8527 vv(2)=pizda(1,2)+pizda(2,1)
8528 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8529 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
8530 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8531 call transpose2(EUgder(1,1,j),auxmat1(1,1))
8532 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8533 vv(1)=pizda(1,1)-pizda(2,2)
8534 vv(2)=pizda(1,2)+pizda(2,1)
8535 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8536 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
8537 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8538 C Cartesian gradient
8542 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8544 vv(1)=pizda(1,1)-pizda(2,2)
8545 vv(2)=pizda(1,2)+pizda(2,1)
8546 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8547 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
8548 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8553 C Contribution from graph IV
8555 call transpose2(EE(1,1,itj),auxmat(1,1))
8556 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8557 vv(1)=pizda(1,1)+pizda(2,2)
8558 vv(2)=pizda(2,1)-pizda(1,2)
8559 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
8560 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8561 C Explicit gradient in virtual-dihedral angles.
8562 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8563 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
8564 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8565 vv(1)=pizda(1,1)+pizda(2,2)
8566 vv(2)=pizda(2,1)-pizda(1,2)
8567 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8568 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
8569 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
8570 C Cartesian gradient
8574 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8576 vv(1)=pizda(1,1)+pizda(2,2)
8577 vv(2)=pizda(2,1)-pizda(1,2)
8578 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8579 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
8580 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8586 eel5=eello5_1+eello5_2+eello5_3+eello5_4
8587 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
8588 cd write (2,*) 'ijkl',i,j,k,l
8589 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
8590 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
8592 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
8593 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
8594 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
8595 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
8596 if (j.lt.nres-1) then
8603 if (l.lt.nres-1) then
8613 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
8614 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
8615 C summed up outside the subrouine as for the other subroutines
8616 C handling long-range interactions. The old code is commented out
8617 C with "cgrad" to keep track of changes.
8619 cgrad ggg1(ll)=eel5*g_contij(ll,1)
8620 cgrad ggg2(ll)=eel5*g_contij(ll,2)
8621 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
8622 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
8623 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
8624 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
8625 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
8626 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
8627 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
8628 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
8630 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
8631 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
8632 cgrad ghalf=0.5d0*ggg1(ll)
8634 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
8635 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
8636 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
8637 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
8638 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
8639 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
8640 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
8641 cgrad ghalf=0.5d0*ggg2(ll)
8643 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
8644 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
8645 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
8646 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
8647 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
8648 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
8653 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
8654 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
8659 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
8660 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
8666 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
8671 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
8675 cd write (2,*) iii,g_corr5_loc(iii)
8678 cd write (2,*) 'ekont',ekont
8679 cd write (iout,*) 'eello5',ekont*eel5
8682 c--------------------------------------------------------------------------
8683 double precision function eello6(i,j,k,l,jj,kk)
8684 implicit real*8 (a-h,o-z)
8685 include 'DIMENSIONS'
8686 include 'COMMON.IOUNITS'
8687 include 'COMMON.CHAIN'
8688 include 'COMMON.DERIV'
8689 include 'COMMON.INTERACT'
8690 include 'COMMON.CONTACTS'
8691 include 'COMMON.TORSION'
8692 include 'COMMON.VAR'
8693 include 'COMMON.GEO'
8694 include 'COMMON.FFIELD'
8695 double precision ggg1(3),ggg2(3)
8696 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8701 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8709 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8710 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8714 derx(lll,kkk,iii)=0.0d0
8718 cd eij=facont_hb(jj,i)
8719 cd ekl=facont_hb(kk,k)
8725 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8726 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8727 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8728 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8729 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8730 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8732 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8733 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8734 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8735 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8736 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8737 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8741 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8743 C If turn contributions are considered, they will be handled separately.
8744 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8745 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8746 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8747 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8748 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8749 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8750 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8752 if (j.lt.nres-1) then
8759 if (l.lt.nres-1) then
8767 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8768 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8769 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8770 cgrad ghalf=0.5d0*ggg1(ll)
8772 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8773 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8774 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8775 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8776 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8777 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8778 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8779 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8780 cgrad ghalf=0.5d0*ggg2(ll)
8781 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8783 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8784 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8785 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8786 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8787 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8788 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8793 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8794 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8799 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8800 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8806 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8811 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8815 cd write (2,*) iii,g_corr6_loc(iii)
8818 cd write (2,*) 'ekont',ekont
8819 cd write (iout,*) 'eello6',ekont*eel6
8822 c--------------------------------------------------------------------------
8823 double precision function eello6_graph1(i,j,k,l,imat,swap)
8824 implicit real*8 (a-h,o-z)
8825 include 'DIMENSIONS'
8826 include 'COMMON.IOUNITS'
8827 include 'COMMON.CHAIN'
8828 include 'COMMON.DERIV'
8829 include 'COMMON.INTERACT'
8830 include 'COMMON.CONTACTS'
8831 include 'COMMON.TORSION'
8832 include 'COMMON.VAR'
8833 include 'COMMON.GEO'
8834 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8838 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8840 C Parallel Antiparallel
8846 C \ j|/k\| / \ |/k\|l /
8851 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8852 itk=itortyp(itype(k))
8853 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8854 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8855 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8856 call transpose2(EUgC(1,1,k),auxmat(1,1))
8857 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8858 vv1(1)=pizda1(1,1)-pizda1(2,2)
8859 vv1(2)=pizda1(1,2)+pizda1(2,1)
8860 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8861 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8862 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8863 s5=scalar2(vv(1),Dtobr2(1,i))
8864 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8865 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8866 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8867 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8868 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8869 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8870 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8871 & +scalar2(vv(1),Dtobr2der(1,i)))
8872 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8873 vv1(1)=pizda1(1,1)-pizda1(2,2)
8874 vv1(2)=pizda1(1,2)+pizda1(2,1)
8875 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8876 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8878 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8879 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8880 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8881 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8882 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8884 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8885 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8886 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8887 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8888 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8890 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8891 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8892 vv1(1)=pizda1(1,1)-pizda1(2,2)
8893 vv1(2)=pizda1(1,2)+pizda1(2,1)
8894 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8895 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8896 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8897 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8906 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8907 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8908 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8909 call transpose2(EUgC(1,1,k),auxmat(1,1))
8910 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8912 vv1(1)=pizda1(1,1)-pizda1(2,2)
8913 vv1(2)=pizda1(1,2)+pizda1(2,1)
8914 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8915 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8916 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8917 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8918 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8919 s5=scalar2(vv(1),Dtobr2(1,i))
8920 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8926 c----------------------------------------------------------------------------
8927 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8928 implicit real*8 (a-h,o-z)
8929 include 'DIMENSIONS'
8930 include 'COMMON.IOUNITS'
8931 include 'COMMON.CHAIN'
8932 include 'COMMON.DERIV'
8933 include 'COMMON.INTERACT'
8934 include 'COMMON.CONTACTS'
8935 include 'COMMON.TORSION'
8936 include 'COMMON.VAR'
8937 include 'COMMON.GEO'
8939 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8940 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8943 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8945 C Parallel Antiparallel C
8951 C \ j|/k\| \ |/k\|l C
8956 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8957 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8958 C AL 7/4/01 s1 would occur in the sixth-order moment,
8959 C but not in a cluster cumulant
8961 s1=dip(1,jj,i)*dip(1,kk,k)
8963 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8964 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8965 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8966 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8967 call transpose2(EUg(1,1,k),auxmat(1,1))
8968 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8969 vv(1)=pizda(1,1)-pizda(2,2)
8970 vv(2)=pizda(1,2)+pizda(2,1)
8971 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8972 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8974 eello6_graph2=-(s1+s2+s3+s4)
8976 eello6_graph2=-(s2+s3+s4)
8979 C Derivatives in gamma(i-1)
8982 s1=dipderg(1,jj,i)*dip(1,kk,k)
8984 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8985 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8986 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8987 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8989 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8991 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8993 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8995 C Derivatives in gamma(k-1)
8997 s1=dip(1,jj,i)*dipderg(1,kk,k)
8999 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
9000 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9001 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
9002 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9003 call transpose2(EUgder(1,1,k),auxmat1(1,1))
9004 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
9005 vv(1)=pizda(1,1)-pizda(2,2)
9006 vv(2)=pizda(1,2)+pizda(2,1)
9007 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9009 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9011 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9013 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
9014 C Derivatives in gamma(j-1) or gamma(l-1)
9017 s1=dipderg(3,jj,i)*dip(1,kk,k)
9019 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
9020 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9021 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
9022 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
9023 vv(1)=pizda(1,1)-pizda(2,2)
9024 vv(2)=pizda(1,2)+pizda(2,1)
9025 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9028 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9030 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9033 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
9034 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
9036 C Derivatives in gamma(l-1) or gamma(j-1)
9039 s1=dip(1,jj,i)*dipderg(3,kk,k)
9041 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
9042 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9043 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
9044 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9045 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
9046 vv(1)=pizda(1,1)-pizda(2,2)
9047 vv(2)=pizda(1,2)+pizda(2,1)
9048 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9051 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9053 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9056 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
9057 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
9059 C Cartesian derivatives.
9061 write (2,*) 'In eello6_graph2'
9063 write (2,*) 'iii=',iii
9065 write (2,*) 'kkk=',kkk
9067 write (2,'(3(2f10.5),5x)')
9068 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
9078 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
9080 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
9083 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
9085 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
9086 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
9088 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
9089 call transpose2(EUg(1,1,k),auxmat(1,1))
9090 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
9092 vv(1)=pizda(1,1)-pizda(2,2)
9093 vv(2)=pizda(1,2)+pizda(2,1)
9094 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9095 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
9097 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9099 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9102 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9104 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9111 c----------------------------------------------------------------------------
9112 double precision function eello6_graph3(i,j,k,l,jj,kk,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 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
9125 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9127 C Parallel Antiparallel C
9133 C j|/k\| / |/k\|l / C
9138 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9140 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9141 C energy moment and not to the cluster cumulant.
9142 iti=itortyp(itype(i))
9143 if (j.lt.nres-1) then
9144 itj1=itortyp(itype(j+1))
9148 itk=itortyp(itype(k))
9149 itk1=itortyp(itype(k+1))
9150 if (l.lt.nres-1) then
9151 itl1=itortyp(itype(l+1))
9156 s1=dip(4,jj,i)*dip(4,kk,k)
9158 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
9159 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9160 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
9161 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9162 call transpose2(EE(1,1,itk),auxmat(1,1))
9163 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
9164 vv(1)=pizda(1,1)+pizda(2,2)
9165 vv(2)=pizda(2,1)-pizda(1,2)
9166 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9167 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
9168 cd & "sum",-(s2+s3+s4)
9170 eello6_graph3=-(s1+s2+s3+s4)
9172 eello6_graph3=-(s2+s3+s4)
9175 C Derivatives in gamma(k-1)
9176 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
9177 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9178 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
9179 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
9180 C Derivatives in gamma(l-1)
9181 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
9182 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9183 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
9184 vv(1)=pizda(1,1)+pizda(2,2)
9185 vv(2)=pizda(2,1)-pizda(1,2)
9186 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9187 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9188 C Cartesian derivatives.
9194 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
9196 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
9199 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
9201 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9202 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
9204 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9205 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
9207 vv(1)=pizda(1,1)+pizda(2,2)
9208 vv(2)=pizda(2,1)-pizda(1,2)
9209 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9211 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9213 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9216 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9218 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9220 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
9226 c----------------------------------------------------------------------------
9227 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
9228 implicit real*8 (a-h,o-z)
9229 include 'DIMENSIONS'
9230 include 'COMMON.IOUNITS'
9231 include 'COMMON.CHAIN'
9232 include 'COMMON.DERIV'
9233 include 'COMMON.INTERACT'
9234 include 'COMMON.CONTACTS'
9235 include 'COMMON.TORSION'
9236 include 'COMMON.VAR'
9237 include 'COMMON.GEO'
9238 include 'COMMON.FFIELD'
9239 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
9240 & auxvec1(2),auxmat1(2,2)
9242 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9244 C Parallel Antiparallel C
9250 C \ j|/k\| \ |/k\|l C
9255 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9257 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9258 C energy moment and not to the cluster cumulant.
9259 cd write (2,*) 'eello_graph4: wturn6',wturn6
9260 iti=itortyp(itype(i))
9261 itj=itortyp(itype(j))
9262 if (j.lt.nres-1) then
9263 itj1=itortyp(itype(j+1))
9267 itk=itortyp(itype(k))
9268 if (k.lt.nres-1) then
9269 itk1=itortyp(itype(k+1))
9273 itl=itortyp(itype(l))
9274 if (l.lt.nres-1) then
9275 itl1=itortyp(itype(l+1))
9279 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
9280 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
9281 cd & ' itl',itl,' itl1',itl1
9284 s1=dip(3,jj,i)*dip(3,kk,k)
9286 s1=dip(2,jj,j)*dip(2,kk,l)
9289 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
9290 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9292 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
9293 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9295 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
9296 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9298 call transpose2(EUg(1,1,k),auxmat(1,1))
9299 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
9300 vv(1)=pizda(1,1)-pizda(2,2)
9301 vv(2)=pizda(2,1)+pizda(1,2)
9302 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9303 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
9305 eello6_graph4=-(s1+s2+s3+s4)
9307 eello6_graph4=-(s2+s3+s4)
9309 C Derivatives in gamma(i-1)
9313 s1=dipderg(2,jj,i)*dip(3,kk,k)
9315 s1=dipderg(4,jj,j)*dip(2,kk,l)
9318 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
9320 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
9321 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9323 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
9324 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9326 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
9327 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9328 cd write (2,*) 'turn6 derivatives'
9330 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
9332 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
9336 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
9338 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
9342 C Derivatives in gamma(k-1)
9345 s1=dip(3,jj,i)*dipderg(2,kk,k)
9347 s1=dip(2,jj,j)*dipderg(4,kk,l)
9350 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
9351 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
9353 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
9354 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9356 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
9357 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9359 call transpose2(EUgder(1,1,k),auxmat1(1,1))
9360 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
9361 vv(1)=pizda(1,1)-pizda(2,2)
9362 vv(2)=pizda(2,1)+pizda(1,2)
9363 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9364 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9366 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
9368 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
9372 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9374 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9377 C Derivatives in gamma(j-1) or gamma(l-1)
9378 if (l.eq.j+1 .and. l.gt.1) then
9379 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9380 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9381 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9382 vv(1)=pizda(1,1)-pizda(2,2)
9383 vv(2)=pizda(2,1)+pizda(1,2)
9384 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9385 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9386 else if (j.gt.1) then
9387 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9388 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9389 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9390 vv(1)=pizda(1,1)-pizda(2,2)
9391 vv(2)=pizda(2,1)+pizda(1,2)
9392 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9393 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9394 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
9396 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
9399 C Cartesian derivatives.
9406 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
9408 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
9412 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
9414 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
9418 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
9420 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9422 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9423 & b1(1,itj1),auxvec(1))
9424 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
9426 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9427 & b1(1,itl1),auxvec(1))
9428 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
9430 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
9432 vv(1)=pizda(1,1)-pizda(2,2)
9433 vv(2)=pizda(2,1)+pizda(1,2)
9434 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9436 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9438 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9441 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9444 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
9447 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
9449 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
9451 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9455 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9457 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9460 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9462 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9470 c----------------------------------------------------------------------------
9471 double precision function eello_turn6(i,jj,kk)
9472 implicit real*8 (a-h,o-z)
9473 include 'DIMENSIONS'
9474 include 'COMMON.IOUNITS'
9475 include 'COMMON.CHAIN'
9476 include 'COMMON.DERIV'
9477 include 'COMMON.INTERACT'
9478 include 'COMMON.CONTACTS'
9479 include 'COMMON.TORSION'
9480 include 'COMMON.VAR'
9481 include 'COMMON.GEO'
9482 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
9483 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
9485 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
9486 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
9487 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
9488 C the respective energy moment and not to the cluster cumulant.
9497 iti=itortyp(itype(i))
9498 itk=itortyp(itype(k))
9499 itk1=itortyp(itype(k+1))
9500 itl=itortyp(itype(l))
9501 itj=itortyp(itype(j))
9502 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
9503 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
9504 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
9509 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
9511 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
9515 derx_turn(lll,kkk,iii)=0.0d0
9522 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
9524 cd write (2,*) 'eello6_5',eello6_5
9526 call transpose2(AEA(1,1,1),auxmat(1,1))
9527 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
9528 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
9529 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
9531 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9532 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
9533 s2 = scalar2(b1(1,itk),vtemp1(1))
9535 call transpose2(AEA(1,1,2),atemp(1,1))
9536 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
9537 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
9538 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9540 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
9541 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
9542 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
9544 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
9545 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
9546 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
9547 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
9548 ss13 = scalar2(b1(1,itk),vtemp4(1))
9549 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
9551 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
9557 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
9558 C Derivatives in gamma(i+2)
9562 call transpose2(AEA(1,1,1),auxmatd(1,1))
9563 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9564 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9565 call transpose2(AEAderg(1,1,2),atempd(1,1))
9566 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9567 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9569 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
9570 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9571 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9577 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
9578 C Derivatives in gamma(i+3)
9580 call transpose2(AEA(1,1,1),auxmatd(1,1))
9581 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9582 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
9583 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
9585 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
9586 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
9587 s2d = scalar2(b1(1,itk),vtemp1d(1))
9589 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
9590 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
9592 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
9594 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
9595 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9596 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9604 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9605 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9607 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9608 & -0.5d0*ekont*(s2d+s12d)
9610 C Derivatives in gamma(i+4)
9611 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
9612 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9613 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9615 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
9616 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
9617 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9625 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
9627 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
9629 C Derivatives in gamma(i+5)
9631 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
9632 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9633 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9635 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
9636 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
9637 s2d = scalar2(b1(1,itk),vtemp1d(1))
9639 call transpose2(AEA(1,1,2),atempd(1,1))
9640 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
9641 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9643 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
9644 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9646 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
9647 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9648 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9656 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9657 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9659 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9660 & -0.5d0*ekont*(s2d+s12d)
9662 C Cartesian derivatives
9667 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
9668 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9669 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9671 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9672 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
9674 s2d = scalar2(b1(1,itk),vtemp1d(1))
9676 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
9677 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9678 s8d = -(atempd(1,1)+atempd(2,2))*
9679 & scalar2(cc(1,1,itl),vtemp2(1))
9681 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
9683 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9684 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9691 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9694 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9698 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9699 & - 0.5d0*(s8d+s12d)
9701 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9710 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9712 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9713 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9714 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9715 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9716 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9718 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9719 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9720 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9724 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9725 cd & 16*eel_turn6_num
9727 if (j.lt.nres-1) then
9734 if (l.lt.nres-1) then
9742 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9743 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9744 cgrad ghalf=0.5d0*ggg1(ll)
9746 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9747 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9748 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9749 & +ekont*derx_turn(ll,2,1)
9750 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9751 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9752 & +ekont*derx_turn(ll,4,1)
9753 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9754 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9755 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9756 cgrad ghalf=0.5d0*ggg2(ll)
9758 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9759 & +ekont*derx_turn(ll,2,2)
9760 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9761 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9762 & +ekont*derx_turn(ll,4,2)
9763 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9764 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9765 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9770 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9775 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9781 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9786 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9790 cd write (2,*) iii,g_corr6_loc(iii)
9792 eello_turn6=ekont*eel_turn6
9793 cd write (2,*) 'ekont',ekont
9794 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9798 C-----------------------------------------------------------------------------
9799 double precision function scalar(u,v)
9800 !DIR$ INLINEALWAYS scalar
9802 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9805 double precision u(3),v(3)
9806 cd double precision sc
9814 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9817 crc-------------------------------------------------
9818 SUBROUTINE MATVEC2(A1,V1,V2)
9819 !DIR$ INLINEALWAYS MATVEC2
9821 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9823 implicit real*8 (a-h,o-z)
9824 include 'DIMENSIONS'
9825 DIMENSION A1(2,2),V1(2),V2(2)
9829 c 3 VI=VI+A1(I,K)*V1(K)
9833 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9834 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9839 C---------------------------------------
9840 SUBROUTINE MATMAT2(A1,A2,A3)
9842 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9844 implicit real*8 (a-h,o-z)
9845 include 'DIMENSIONS'
9846 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9847 c DIMENSION AI3(2,2)
9851 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9857 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9858 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9859 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9860 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9868 c-------------------------------------------------------------------------
9869 double precision function scalar2(u,v)
9870 !DIR$ INLINEALWAYS scalar2
9872 double precision u(2),v(2)
9875 scalar2=u(1)*v(1)+u(2)*v(2)
9879 C-----------------------------------------------------------------------------
9881 subroutine transpose2(a,at)
9882 !DIR$ INLINEALWAYS transpose2
9884 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9887 double precision a(2,2),at(2,2)
9894 c--------------------------------------------------------------------------
9895 subroutine transpose(n,a,at)
9898 double precision a(n,n),at(n,n)
9906 C---------------------------------------------------------------------------
9907 subroutine prodmat3(a1,a2,kk,transp,prod)
9908 !DIR$ INLINEALWAYS prodmat3
9910 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9914 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9916 crc double precision auxmat(2,2),prod_(2,2)
9919 crc call transpose2(kk(1,1),auxmat(1,1))
9920 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9921 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9923 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9924 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9925 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9926 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9927 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9928 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9929 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9930 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9933 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9934 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9936 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9937 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9938 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9939 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9940 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9941 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9942 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9943 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9946 c call transpose2(a2(1,1),a2t(1,1))
9949 crc print *,((prod_(i,j),i=1,2),j=1,2)
9950 crc print *,((prod(i,j),i=1,2),j=1,2)