1 subroutine etotal(energia)
2 implicit real*8 (a-h,o-z)
7 cMS$ATTRIBUTES C :: proc_proc
12 double precision weights_(n_ene)
14 include 'COMMON.SETUP'
15 include 'COMMON.IOUNITS'
16 double precision energia(0:n_ene)
17 include 'COMMON.LOCAL'
18 include 'COMMON.FFIELD'
19 include 'COMMON.DERIV'
20 include 'COMMON.INTERACT'
21 include 'COMMON.SBRIDGE'
22 include 'COMMON.CHAIN'
25 include 'COMMON.CONTROL'
26 include 'COMMON.TIME1'
28 c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
29 c & " nfgtasks",nfgtasks
31 if (nfgtasks.gt.1) then
37 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
38 if (fg_rank.eq.0) then
39 call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
40 c print *,"Processor",myrank," BROADCAST iorder"
41 C FG master sets up the WEIGHTS_ array which will be broadcast to the
42 C FG slaves as WEIGHTS array.
63 C FG Master broadcasts the WEIGHTS_ array
64 call MPI_Bcast(weights_(1),n_ene,
65 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
67 C FG slaves receive the WEIGHTS array
68 call MPI_Bcast(weights(1),n_ene,
69 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
91 time_Bcast=time_Bcast+MPI_Wtime()-time00
92 time_Bcastw=time_Bcastw+MPI_Wtime()-time00
93 c call chainbuild_cart
95 c write(iout,*) 'Processor',myrank,' calling etotal ipot=',ipot
96 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
98 c if (modecalc.eq.12.or.modecalc.eq.14) then
99 c call int_from_cart1(.false.)
116 C Compute the side-chain and electrostatic interaction energy
118 goto (101,102,103,104,105,106) ipot
119 C Lennard-Jones potential.
120 101 call elj(evdw,evdw_p,evdw_m)
121 cd print '(a)','Exit ELJ'
123 C Lennard-Jones-Kihara potential (shifted).
124 102 call eljk(evdw,evdw_p,evdw_m)
126 C Berne-Pechukas potential (dilated LJ, angular dependence).
127 103 call ebp(evdw,evdw_p,evdw_m)
129 C Gay-Berne potential (shifted LJ, angular dependence).
130 104 call egb(evdw,evdw_p,evdw_m)
132 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
133 105 call egbv(evdw,evdw_p,evdw_m)
135 C Soft-sphere potential
136 106 call e_softsphere(evdw)
138 C Calculate electrostatic (H-bonding) energy of the main chain.
142 C BARTEK for dfa test!
143 if (wdfa_dist.gt.0) then
148 c print*, 'edfad is finished!', edfadis
149 if (wdfa_tor.gt.0) then
154 c print*, 'edfat is finished!', edfator
155 if (wdfa_nei.gt.0) then
160 c print*, 'edfan is finished!', edfanei
161 if (wdfa_beta.gt.0) then
167 c print*, 'edfab is finished!', edfabet
169 cmc Sep-06: egb takes care of dynamic ss bonds too
171 c if (dyn_ss) call dyn_set_nss
173 c print *,"Processor",myrank," computed USCSC"
184 time_vec=time_vec+MPI_Wtime()-time01
186 time_vec=time_vec+tcpu()-time01
189 c print *,"Processor",myrank," left VEC_AND_DERIV"
192 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
193 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
194 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
195 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
197 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
198 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
199 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
200 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
202 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
211 c write (iout,*) "Soft-spheer ELEC potential"
212 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
215 c print *,"Processor",myrank," computed UELEC"
217 C Calculate excluded-volume interaction energy between peptide groups
222 call escp(evdw2,evdw2_14)
228 c write (iout,*) "Soft-sphere SCP potential"
229 call escp_soft_sphere(evdw2,evdw2_14)
232 c Calculate the bond-stretching energy
236 C Calculate the disulfide-bridge and other energy and the contributions
237 C from other distance constraints.
238 cd print *,'Calling EHPB'
240 cd print *,'EHPB exitted succesfully.'
242 C Calculate the virtual-bond-angle energy.
244 if (wang.gt.0d0) then
249 c print *,"Processor",myrank," computed UB"
251 C Calculate the SC local energy.
254 c print *,"Processor",myrank," computed USC"
256 C Calculate the virtual-bond torsional energy.
258 cd print *,'nterm=',nterm
260 call etor(etors,edihcnstr)
266 if (constr_homology.ge.1) then
267 call e_modeller(ehomology_constr)
268 c print *,'iset=',iset,'me=',me,ehomology_constr,
269 c & 'Processor',fg_rank,' CG group',kolor,
270 c & ' absolute rank',MyRank
272 ehomology_constr=0.0d0
276 c write(iout,*) ehomology_constr
277 c print *,"Processor",myrank," computed Utor"
279 C 6/23/01 Calculate double-torsional energy
281 if (wtor_d.gt.0) then
286 c print *,"Processor",myrank," computed Utord"
288 C 21/5/07 Calculate local sicdechain correlation energy
290 if (wsccor.gt.0.0d0) then
291 call eback_sc_corr(esccor)
295 c print *,"Processor",myrank," computed Usccorr"
297 C 12/1/95 Multi-body terms
301 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
302 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
303 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
304 cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
305 cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
312 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
313 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
314 cd write (iout,*) "multibody_hb ecorr",ecorr
316 c print *,"Processor",myrank," computed Ucorr"
318 C If performing constraint dynamics, call the constraint energy
319 C after the equilibration time
320 if(usampl.and.totT.gt.eq_time) then
321 c write (iout,*) "CALL TO ECONSTR_BACK"
330 time_enecalc=time_enecalc+MPI_Wtime()-time00
332 time_enecalc=time_enecalc+tcpu()-time00
335 c print *,"Processor",myrank," computed Uconstr"
348 energia(2)=evdw2-evdw2_14
365 energia(8)=eello_turn3
366 energia(9)=eello_turn4
373 energia(19)=edihcnstr
375 energia(20)=Uconst+Uconst_back
379 energia(24)=ehomology_constr
384 c print *," Processor",myrank," calls SUM_ENERGY"
385 call sum_energy(energia,.true.)
386 if (dyn_ss) call dyn_set_nss
387 c print *," Processor",myrank," left SUM_ENERGY"
390 time_sumene=time_sumene+MPI_Wtime()-time00
392 time_sumene=time_sumene+tcpu()-time00
397 c-------------------------------------------------------------------------------
398 subroutine sum_energy(energia,reduce)
399 implicit real*8 (a-h,o-z)
404 cMS$ATTRIBUTES C :: proc_proc
410 include 'COMMON.SETUP'
411 include 'COMMON.IOUNITS'
412 double precision energia(0:n_ene),enebuff(0:n_ene+1)
413 include 'COMMON.FFIELD'
414 include 'COMMON.DERIV'
415 include 'COMMON.INTERACT'
416 include 'COMMON.SBRIDGE'
417 include 'COMMON.CHAIN'
419 include 'COMMON.CONTROL'
420 include 'COMMON.TIME1'
423 if (nfgtasks.gt.1 .and. reduce) then
425 write (iout,*) "energies before REDUCE"
426 call enerprint(energia)
430 enebuff(i)=energia(i)
433 call MPI_Barrier(FG_COMM,IERR)
434 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
436 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
437 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
439 write (iout,*) "energies after REDUCE"
440 call enerprint(energia)
443 time_Reduce=time_Reduce+MPI_Wtime()-time00
445 if (fg_rank.eq.0) then
448 evdw=energia(22)+wsct*energia(23)
453 evdw2=energia(2)+energia(18)
469 eello_turn3=energia(8)
470 eello_turn4=energia(9)
477 edihcnstr=energia(19)
481 ehomology_constr=energia(24)
487 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
488 & +wang*ebe+wtor*etors+wscloc*escloc
489 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
490 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
491 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
492 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
493 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
496 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
497 & +wang*ebe+wtor*etors+wscloc*escloc
498 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
499 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
500 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
501 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
502 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
509 if (isnan(etot).ne.0) energia(0)=1.0d+99
511 if (isnan(etot)) energia(0)=1.0d+99
516 idumm=proc_proc(etot,i)
518 call proc_proc(etot,i)
520 if(i.eq.1)energia(0)=1.0d+99
527 c-------------------------------------------------------------------------------
528 subroutine sum_gradient
529 implicit real*8 (a-h,o-z)
534 cMS$ATTRIBUTES C :: proc_proc
540 double precision gradbufc(3,maxres),gradbufx(3,maxres),
541 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
542 include 'COMMON.SETUP'
543 include 'COMMON.IOUNITS'
544 include 'COMMON.FFIELD'
545 include 'COMMON.DERIV'
546 include 'COMMON.INTERACT'
547 include 'COMMON.SBRIDGE'
548 include 'COMMON.CHAIN'
550 include 'COMMON.CONTROL'
551 include 'COMMON.TIME1'
552 include 'COMMON.MAXGRAD'
553 include 'COMMON.SCCOR'
563 write (iout,*) "sum_gradient gvdwc, gvdwx"
565 write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
566 & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
567 & (gvdwcT(j,i),j=1,3)
572 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
573 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
574 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
577 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
578 C in virtual-bond-vector coordinates
581 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
583 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
584 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
586 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
588 c write (iout,'(i5,3f10.5,2x,f10.5)')
589 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
591 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
593 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
594 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
603 gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
604 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
605 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
606 & wel_loc*gel_loc_long(j,i)+
607 & wcorr*gradcorr_long(j,i)+
608 & wcorr5*gradcorr5_long(j,i)+
609 & wcorr6*gradcorr6_long(j,i)+
610 & wturn6*gcorr6_turn_long(j,i)+
611 & wstrain*ghpbc(j,i)+
612 & wdfa_dist*gdfad(j,i)+
613 & wdfa_tor*gdfat(j,i)+
614 & wdfa_nei*gdfan(j,i)+
615 & wdfa_beta*gdfab(j,i)
621 gradbufc(j,i)=wsc*gvdwc(j,i)+
622 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
623 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
624 & wel_loc*gel_loc_long(j,i)+
625 & wcorr*gradcorr_long(j,i)+
626 & wcorr5*gradcorr5_long(j,i)+
627 & wcorr6*gradcorr6_long(j,i)+
628 & wturn6*gcorr6_turn_long(j,i)+
629 & wstrain*ghpbc(j,i)+
630 & wdfa_dist*gdfad(j,i)+
631 & wdfa_tor*gdfat(j,i)+
632 & wdfa_nei*gdfan(j,i)+
633 & wdfa_beta*gdfab(j,i)
640 gradbufc(j,i)=wsc*gvdwc(j,i)+
641 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
642 & welec*gelc_long(j,i)+
644 & wel_loc*gel_loc_long(j,i)+
645 & wcorr*gradcorr_long(j,i)+
646 & wcorr5*gradcorr5_long(j,i)+
647 & wcorr6*gradcorr6_long(j,i)+
648 & wturn6*gcorr6_turn_long(j,i)+
649 & wstrain*ghpbc(j,i)+
650 & wdfa_dist*gdfad(j,i)+
651 & wdfa_tor*gdfat(j,i)+
652 & wdfa_nei*gdfan(j,i)+
653 & wdfa_beta*gdfab(j,i)
658 if (nfgtasks.gt.1) then
661 write (iout,*) "gradbufc before allreduce"
663 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
669 gradbufc_sum(j,i)=gradbufc(j,i)
672 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
673 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
674 c time_reduce=time_reduce+MPI_Wtime()-time00
676 c write (iout,*) "gradbufc_sum after allreduce"
678 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
683 c time_allreduce=time_allreduce+MPI_Wtime()-time00
691 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
692 write (iout,*) (i," jgrad_start",jgrad_start(i),
693 & " jgrad_end ",jgrad_end(i),
694 & i=igrad_start,igrad_end)
697 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
698 c do not parallelize this part.
700 c do i=igrad_start,igrad_end
701 c do j=jgrad_start(i),jgrad_end(i)
703 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
708 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
712 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
716 write (iout,*) "gradbufc after summing"
718 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
725 write (iout,*) "gradbufc"
727 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
733 gradbufc_sum(j,i)=gradbufc(j,i)
738 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
742 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
747 c gradbufc(k,i)=0.0d0
751 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
756 write (iout,*) "gradbufc after summing"
758 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
766 gradbufc(k,nres)=0.0d0
771 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
772 & wel_loc*gel_loc(j,i)+
773 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
774 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
775 & wel_loc*gel_loc_long(j,i)+
776 & wcorr*gradcorr_long(j,i)+
777 & wcorr5*gradcorr5_long(j,i)+
778 & wcorr6*gradcorr6_long(j,i)+
779 & wturn6*gcorr6_turn_long(j,i))+
781 & wcorr*gradcorr(j,i)+
782 & wturn3*gcorr3_turn(j,i)+
783 & wturn4*gcorr4_turn(j,i)+
784 & wcorr5*gradcorr5(j,i)+
785 & wcorr6*gradcorr6(j,i)+
786 & wturn6*gcorr6_turn(j,i)+
787 & wsccor*gsccorc(j,i)
788 & +wscloc*gscloc(j,i)
790 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
791 & wel_loc*gel_loc(j,i)+
792 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
793 & welec*gelc_long(j,i)+
794 & wel_loc*gel_loc_long(j,i)+
795 & wcorr*gcorr_long(j,i)+
796 & wcorr5*gradcorr5_long(j,i)+
797 & wcorr6*gradcorr6_long(j,i)+
798 & wturn6*gcorr6_turn_long(j,i))+
800 & wcorr*gradcorr(j,i)+
801 & wturn3*gcorr3_turn(j,i)+
802 & wturn4*gcorr4_turn(j,i)+
803 & wcorr5*gradcorr5(j,i)+
804 & wcorr6*gradcorr6(j,i)+
805 & wturn6*gcorr6_turn(j,i)+
806 & wsccor*gsccorc(j,i)
807 & +wscloc*gscloc(j,i)
810 gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
811 & wscp*gradx_scp(j,i)+
813 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
814 & wsccor*gsccorx(j,i)
815 & +wscloc*gsclocx(j,i)
817 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
819 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
820 & wsccor*gsccorx(j,i)
821 & +wscloc*gsclocx(j,i)
825 if (constr_homology.gt.0) then
828 gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
829 gradx(j,i,icg)=gradx(j,i,icg)+duscdiffx(j,i)
834 write (iout,*) "gloc before adding corr"
836 write (iout,*) i,gloc(i,icg)
840 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
841 & +wcorr5*g_corr5_loc(i)
842 & +wcorr6*g_corr6_loc(i)
843 & +wturn4*gel_loc_turn4(i)
844 & +wturn3*gel_loc_turn3(i)
845 & +wturn6*gel_loc_turn6(i)
846 & +wel_loc*gel_loc_loc(i)
849 write (iout,*) "gloc after adding corr"
851 write (iout,*) i,gloc(i,icg)
855 if (nfgtasks.gt.1) then
858 gradbufc(j,i)=gradc(j,i,icg)
859 gradbufx(j,i)=gradx(j,i,icg)
863 glocbuf(i)=gloc(i,icg)
866 write (iout,*) "gloc_sc before reduce"
869 write (iout,*) i,j,gloc_sc(j,i,icg)
875 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
879 call MPI_Barrier(FG_COMM,IERR)
880 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
882 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
883 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
884 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
885 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
886 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
887 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
888 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
889 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
890 time_reduce=time_reduce+MPI_Wtime()-time00
892 write (iout,*) "gloc_sc after reduce"
895 write (iout,*) i,j,gloc_sc(j,i,icg)
900 write (iout,*) "gloc after reduce"
902 write (iout,*) i,gloc(i,icg)
907 if (gnorm_check) then
909 c Compute the maximum elements of the gradient
919 gcorr3_turn_max=0.0d0
920 gcorr4_turn_max=0.0d0
923 gcorr6_turn_max=0.0d0
933 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
934 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
936 gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
937 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
939 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
940 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
941 & gvdwc_scp_max=gvdwc_scp_norm
942 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
943 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
944 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
945 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
946 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
947 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
948 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
949 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
950 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
951 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
952 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
953 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
954 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
956 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
957 & gcorr3_turn_max=gcorr3_turn_norm
958 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
960 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
961 & gcorr4_turn_max=gcorr4_turn_norm
962 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
963 if (gradcorr5_norm.gt.gradcorr5_max)
964 & gradcorr5_max=gradcorr5_norm
965 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
966 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
967 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
969 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
970 & gcorr6_turn_max=gcorr6_turn_norm
971 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
972 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
973 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
974 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
975 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
976 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
978 gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
979 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
981 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
982 if (gradx_scp_norm.gt.gradx_scp_max)
983 & gradx_scp_max=gradx_scp_norm
984 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
985 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
986 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
987 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
988 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
989 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
990 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
991 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
995 open(istat,file=statname,position="append")
997 open(istat,file=statname,access="append")
999 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
1000 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
1001 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
1002 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
1003 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
1004 & gsccorx_max,gsclocx_max
1006 if (gvdwc_max.gt.1.0d4) then
1007 write (iout,*) "gvdwc gvdwx gradb gradbx"
1009 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
1010 & gradb(j,i),gradbx(j,i),j=1,3)
1012 call pdbout(0.0d0,'cipiszcze',iout)
1018 write (iout,*) "gradc gradx gloc"
1020 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
1021 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
1026 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
1028 time_sumgradient=time_sumgradient+tcpu()-time01
1033 c-------------------------------------------------------------------------------
1034 subroutine rescale_weights(t_bath)
1035 implicit real*8 (a-h,o-z)
1036 include 'DIMENSIONS'
1037 include 'COMMON.IOUNITS'
1038 include 'COMMON.FFIELD'
1039 include 'COMMON.SBRIDGE'
1040 double precision kfac /2.4d0/
1041 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
1043 c facT=2*temp0/(t_bath+temp0)
1044 if (rescale_mode.eq.0) then
1050 else if (rescale_mode.eq.1) then
1051 facT=kfac/(kfac-1.0d0+t_bath/temp0)
1052 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
1053 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
1054 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
1055 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
1056 else if (rescale_mode.eq.2) then
1062 facT=licznik/dlog(dexp(x)+dexp(-x))
1063 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
1064 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
1065 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
1066 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
1068 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
1069 write (*,*) "Wrong RESCALE_MODE",rescale_mode
1071 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1075 welec=weights(3)*fact
1076 wcorr=weights(4)*fact3
1077 wcorr5=weights(5)*fact4
1078 wcorr6=weights(6)*fact5
1079 wel_loc=weights(7)*fact2
1080 wturn3=weights(8)*fact2
1081 wturn4=weights(9)*fact3
1082 wturn6=weights(10)*fact5
1083 wtor=weights(13)*fact
1084 wtor_d=weights(14)*fact2
1085 wsccor=weights(21)*fact
1088 wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1092 C------------------------------------------------------------------------
1093 subroutine enerprint(energia)
1094 implicit real*8 (a-h,o-z)
1095 include 'DIMENSIONS'
1096 include 'COMMON.IOUNITS'
1097 include 'COMMON.FFIELD'
1098 include 'COMMON.SBRIDGE'
1100 double precision energia(0:n_ene)
1103 evdw=energia(22)+wsct*energia(23)
1109 evdw2=energia(2)+energia(18)
1121 eello_turn3=energia(8)
1122 eello_turn4=energia(9)
1123 eello_turn6=energia(10)
1129 edihcnstr=energia(19)
1133 ehomology_constr=energia(24)
1135 edfadis = energia(25)
1136 edfator = energia(26)
1137 edfanei = energia(27)
1138 edfabet = energia(28)
1141 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1142 & estr,wbond,ebe,wang,
1143 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1145 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1146 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1147 & edihcnstr,ehomology_constr, ebr*nss,
1148 & Uconst,edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
1149 & edfabet,wdfa_beta,etot
1150 10 format (/'Virtual-chain energies:'//
1151 & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
1152 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
1153 & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
1154 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
1155 & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
1156 & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
1157 & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
1158 & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
1159 & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
1160 & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
1161 & ' (SS bridges & dist. cnstr.)'/
1162 & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1163 & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1164 & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1165 & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
1166 & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
1167 & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
1168 & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
1169 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
1170 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1171 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1172 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1173 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1174 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
1175 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
1176 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA NCa energy)'/
1177 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA Beta energy)'/
1178 & 'ETOT= ',1pE16.6,' (total)')
1180 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1181 & estr,wbond,ebe,wang,
1182 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1184 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1185 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1186 & ehomology_constr,ebr*nss,Uconst,edfadis,wdfa_dist,edfator,
1187 & wdfa_tor,edfanei,wdfa_nei,edfabet,wdfa_beta,
1189 10 format (/'Virtual-chain energies:'//
1190 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1191 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1192 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1193 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1194 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1195 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1196 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1197 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1198 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1199 & ' (SS bridges & dist. cnstr.)'/
1200 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1201 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1202 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1203 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1204 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1205 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1206 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1207 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1208 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1209 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1210 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1211 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1212 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA distance energy)'/
1213 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA torsion energy)'/
1214 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA NCa energy)'/
1215 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA Beta energy)'/
1216 & 'ETOT= ',1pE16.6,' (total)')
1220 C-----------------------------------------------------------------------
1221 subroutine elj(evdw,evdw_p,evdw_m)
1223 C This subroutine calculates the interaction energy of nonbonded side chains
1224 C assuming the LJ potential of interaction.
1226 implicit real*8 (a-h,o-z)
1227 include 'DIMENSIONS'
1228 parameter (accur=1.0d-10)
1229 include 'COMMON.GEO'
1230 include 'COMMON.VAR'
1231 include 'COMMON.LOCAL'
1232 include 'COMMON.CHAIN'
1233 include 'COMMON.DERIV'
1234 include 'COMMON.INTERACT'
1235 include 'COMMON.TORSION'
1236 include 'COMMON.SBRIDGE'
1237 include 'COMMON.NAMES'
1238 include 'COMMON.IOUNITS'
1239 include 'COMMON.CONTACTS'
1241 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1243 do i=iatsc_s,iatsc_e
1252 C Calculate SC interaction energy.
1254 do iint=1,nint_gr(i)
1255 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1256 cd & 'iend=',iend(i,iint)
1257 do j=istart(i,iint),iend(i,iint)
1262 C Change 12/1/95 to calculate four-body interactions
1263 rij=xj*xj+yj*yj+zj*zj
1265 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1266 eps0ij=eps(itypi,itypj)
1268 e1=fac*fac*aa(itypi,itypj)
1269 e2=fac*bb(itypi,itypj)
1271 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1272 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1273 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1274 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1275 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1276 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1278 if (bb(itypi,itypj).gt.0) then
1279 evdw_p=evdw_p+evdwij
1281 evdw_m=evdw_m+evdwij
1287 C Calculate the components of the gradient in DC and X
1289 fac=-rrij*(e1+evdwij)
1294 if (bb(itypi,itypj).gt.0.0d0) then
1296 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1297 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1298 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1299 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1303 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1304 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1305 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1306 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1311 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1312 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1313 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1314 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1319 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1323 C 12/1/95, revised on 5/20/97
1325 C Calculate the contact function. The ith column of the array JCONT will
1326 C contain the numbers of atoms that make contacts with the atom I (of numbers
1327 C greater than I). The arrays FACONT and GACONT will contain the values of
1328 C the contact function and its derivative.
1330 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1331 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1332 C Uncomment next line, if the correlation interactions are contact function only
1333 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1335 sigij=sigma(itypi,itypj)
1336 r0ij=rs0(itypi,itypj)
1338 C Check whether the SC's are not too far to make a contact.
1341 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1342 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1344 if (fcont.gt.0.0D0) then
1345 C If the SC-SC distance if close to sigma, apply spline.
1346 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1347 cAdam & fcont1,fprimcont1)
1348 cAdam fcont1=1.0d0-fcont1
1349 cAdam if (fcont1.gt.0.0d0) then
1350 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1351 cAdam fcont=fcont*fcont1
1353 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1354 cga eps0ij=1.0d0/dsqrt(eps0ij)
1356 cga gg(k)=gg(k)*eps0ij
1358 cga eps0ij=-evdwij*eps0ij
1359 C Uncomment for AL's type of SC correlation interactions.
1360 cadam eps0ij=-evdwij
1361 num_conti=num_conti+1
1362 jcont(num_conti,i)=j
1363 facont(num_conti,i)=fcont*eps0ij
1364 fprimcont=eps0ij*fprimcont/rij
1366 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1367 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1368 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1369 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1370 gacont(1,num_conti,i)=-fprimcont*xj
1371 gacont(2,num_conti,i)=-fprimcont*yj
1372 gacont(3,num_conti,i)=-fprimcont*zj
1373 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1374 cd write (iout,'(2i3,3f10.5)')
1375 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1381 num_cont(i)=num_conti
1385 gvdwc(j,i)=expon*gvdwc(j,i)
1386 gvdwx(j,i)=expon*gvdwx(j,i)
1389 C******************************************************************************
1393 C To save time, the factor of EXPON has been extracted from ALL components
1394 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1397 C******************************************************************************
1400 C-----------------------------------------------------------------------------
1401 subroutine eljk(evdw,evdw_p,evdw_m)
1403 C This subroutine calculates the interaction energy of nonbonded side chains
1404 C assuming the LJK potential of interaction.
1406 implicit real*8 (a-h,o-z)
1407 include 'DIMENSIONS'
1408 include 'COMMON.GEO'
1409 include 'COMMON.VAR'
1410 include 'COMMON.LOCAL'
1411 include 'COMMON.CHAIN'
1412 include 'COMMON.DERIV'
1413 include 'COMMON.INTERACT'
1414 include 'COMMON.IOUNITS'
1415 include 'COMMON.NAMES'
1418 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1420 do i=iatsc_s,iatsc_e
1427 C Calculate SC interaction energy.
1429 do iint=1,nint_gr(i)
1430 do j=istart(i,iint),iend(i,iint)
1435 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1436 fac_augm=rrij**expon
1437 e_augm=augm(itypi,itypj)*fac_augm
1438 r_inv_ij=dsqrt(rrij)
1440 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1441 fac=r_shift_inv**expon
1442 e1=fac*fac*aa(itypi,itypj)
1443 e2=fac*bb(itypi,itypj)
1445 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1446 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1447 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1448 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1449 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1450 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1451 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1453 if (bb(itypi,itypj).gt.0) then
1454 evdw_p=evdw_p+evdwij
1456 evdw_m=evdw_m+evdwij
1462 C Calculate the components of the gradient in DC and X
1464 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1469 if (bb(itypi,itypj).gt.0.0d0) then
1471 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1472 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1473 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1474 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1478 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1479 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1480 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1481 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1486 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1487 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1488 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1489 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1494 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1502 gvdwc(j,i)=expon*gvdwc(j,i)
1503 gvdwx(j,i)=expon*gvdwx(j,i)
1508 C-----------------------------------------------------------------------------
1509 subroutine ebp(evdw,evdw_p,evdw_m)
1511 C This subroutine calculates the interaction energy of nonbonded side chains
1512 C assuming the Berne-Pechukas potential of interaction.
1514 implicit real*8 (a-h,o-z)
1515 include 'DIMENSIONS'
1516 include 'COMMON.GEO'
1517 include 'COMMON.VAR'
1518 include 'COMMON.LOCAL'
1519 include 'COMMON.CHAIN'
1520 include 'COMMON.DERIV'
1521 include 'COMMON.NAMES'
1522 include 'COMMON.INTERACT'
1523 include 'COMMON.IOUNITS'
1524 include 'COMMON.CALC'
1525 common /srutu/ icall
1526 c double precision rrsave(maxdim)
1529 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1531 c if (icall.eq.0) then
1537 do i=iatsc_s,iatsc_e
1543 dxi=dc_norm(1,nres+i)
1544 dyi=dc_norm(2,nres+i)
1545 dzi=dc_norm(3,nres+i)
1546 c dsci_inv=dsc_inv(itypi)
1547 dsci_inv=vbld_inv(i+nres)
1549 C Calculate SC interaction energy.
1551 do iint=1,nint_gr(i)
1552 do j=istart(i,iint),iend(i,iint)
1555 c dscj_inv=dsc_inv(itypj)
1556 dscj_inv=vbld_inv(j+nres)
1557 chi1=chi(itypi,itypj)
1558 chi2=chi(itypj,itypi)
1565 alf12=0.5D0*(alf1+alf2)
1566 C For diagnostics only!!!
1579 dxj=dc_norm(1,nres+j)
1580 dyj=dc_norm(2,nres+j)
1581 dzj=dc_norm(3,nres+j)
1582 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1583 cd if (icall.eq.0) then
1589 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1591 C Calculate whole angle-dependent part of epsilon and contributions
1592 C to its derivatives
1593 fac=(rrij*sigsq)**expon2
1594 e1=fac*fac*aa(itypi,itypj)
1595 e2=fac*bb(itypi,itypj)
1596 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1597 eps2der=evdwij*eps3rt
1598 eps3der=evdwij*eps2rt
1599 evdwij=evdwij*eps2rt*eps3rt
1601 if (bb(itypi,itypj).gt.0) then
1602 evdw_p=evdw_p+evdwij
1604 evdw_m=evdw_m+evdwij
1610 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1611 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1612 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1613 cd & restyp(itypi),i,restyp(itypj),j,
1614 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1615 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1616 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1619 C Calculate gradient components.
1620 e1=e1*eps1*eps2rt**2*eps3rt**2
1621 fac=-expon*(e1+evdwij)
1624 C Calculate radial part of the gradient
1628 C Calculate the angular part of the gradient and sum add the contributions
1629 C to the appropriate components of the Cartesian gradient.
1631 if (bb(itypi,itypj).gt.0) then
1645 C-----------------------------------------------------------------------------
1646 subroutine egb(evdw,evdw_p,evdw_m)
1648 C This subroutine calculates the interaction energy of nonbonded side chains
1649 C assuming the Gay-Berne potential of interaction.
1651 implicit real*8 (a-h,o-z)
1652 include 'DIMENSIONS'
1653 include 'COMMON.GEO'
1654 include 'COMMON.VAR'
1655 include 'COMMON.LOCAL'
1656 include 'COMMON.CHAIN'
1657 include 'COMMON.DERIV'
1658 include 'COMMON.NAMES'
1659 include 'COMMON.INTERACT'
1660 include 'COMMON.IOUNITS'
1661 include 'COMMON.CALC'
1662 include 'COMMON.CONTROL'
1663 include 'COMMON.SBRIDGE'
1666 ccccc energy_dec=.false.
1667 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1672 c if (icall.eq.0) lprn=.false.
1674 do i=iatsc_s,iatsc_e
1680 dxi=dc_norm(1,nres+i)
1681 dyi=dc_norm(2,nres+i)
1682 dzi=dc_norm(3,nres+i)
1683 c dsci_inv=dsc_inv(itypi)
1684 dsci_inv=vbld_inv(i+nres)
1685 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1686 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1688 C Calculate SC interaction energy.
1690 do iint=1,nint_gr(i)
1691 do j=istart(i,iint),iend(i,iint)
1692 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1693 call dyn_ssbond_ene(i,j,evdwij)
1695 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
1696 & 'evdw',i,j,evdwij,' ss'
1700 c dscj_inv=dsc_inv(itypj)
1701 dscj_inv=vbld_inv(j+nres)
1702 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1703 c & 1.0d0/vbld(j+nres)
1704 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1705 sig0ij=sigma(itypi,itypj)
1706 chi1=chi(itypi,itypj)
1707 chi2=chi(itypj,itypi)
1714 alf12=0.5D0*(alf1+alf2)
1715 C For diagnostics only!!!
1728 dxj=dc_norm(1,nres+j)
1729 dyj=dc_norm(2,nres+j)
1730 dzj=dc_norm(3,nres+j)
1731 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1732 c write (iout,*) "j",j," dc_norm",
1733 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1734 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1736 C Calculate angle-dependent terms of energy and contributions to their
1740 sig=sig0ij*dsqrt(sigsq)
1741 rij_shift=1.0D0/rij-sig+sig0ij
1742 c for diagnostics; uncomment
1743 c rij_shift=1.2*sig0ij
1744 C I hate to put IF's in the loops, but here don't have another choice!!!!
1745 if (rij_shift.le.0.0D0) then
1747 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1748 cd & restyp(itypi),i,restyp(itypj),j,
1749 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1753 c---------------------------------------------------------------
1754 rij_shift=1.0D0/rij_shift
1755 fac=rij_shift**expon
1756 e1=fac*fac*aa(itypi,itypj)
1757 e2=fac*bb(itypi,itypj)
1758 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1759 eps2der=evdwij*eps3rt
1760 eps3der=evdwij*eps2rt
1761 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1762 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1763 evdwij=evdwij*eps2rt*eps3rt
1765 if (bb(itypi,itypj).gt.0) then
1766 evdw_p=evdw_p+evdwij
1768 evdw_m=evdw_m+evdwij
1774 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1775 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1776 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1777 & restyp(itypi),i,restyp(itypj),j,
1778 & epsi,sigm,chi1,chi2,chip1,chip2,
1779 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1780 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1784 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1787 C Calculate gradient components.
1788 e1=e1*eps1*eps2rt**2*eps3rt**2
1789 fac=-expon*(e1+evdwij)*rij_shift
1793 C Calculate the radial part of the gradient
1797 C Calculate angular part of the gradient.
1799 if (bb(itypi,itypj).gt.0) then
1811 c write (iout,*) "Number of loop steps in EGB:",ind
1812 cccc energy_dec=.false.
1815 C-----------------------------------------------------------------------------
1816 subroutine egbv(evdw,evdw_p,evdw_m)
1818 C This subroutine calculates the interaction energy of nonbonded side chains
1819 C assuming the Gay-Berne-Vorobjev potential of interaction.
1821 implicit real*8 (a-h,o-z)
1822 include 'DIMENSIONS'
1823 include 'COMMON.GEO'
1824 include 'COMMON.VAR'
1825 include 'COMMON.LOCAL'
1826 include 'COMMON.CHAIN'
1827 include 'COMMON.DERIV'
1828 include 'COMMON.NAMES'
1829 include 'COMMON.INTERACT'
1830 include 'COMMON.IOUNITS'
1831 include 'COMMON.CALC'
1832 common /srutu/ icall
1835 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1838 c if (icall.eq.0) lprn=.true.
1840 do i=iatsc_s,iatsc_e
1846 dxi=dc_norm(1,nres+i)
1847 dyi=dc_norm(2,nres+i)
1848 dzi=dc_norm(3,nres+i)
1849 c dsci_inv=dsc_inv(itypi)
1850 dsci_inv=vbld_inv(i+nres)
1852 C Calculate SC interaction energy.
1854 do iint=1,nint_gr(i)
1855 do j=istart(i,iint),iend(i,iint)
1858 c dscj_inv=dsc_inv(itypj)
1859 dscj_inv=vbld_inv(j+nres)
1860 sig0ij=sigma(itypi,itypj)
1861 r0ij=r0(itypi,itypj)
1862 chi1=chi(itypi,itypj)
1863 chi2=chi(itypj,itypi)
1870 alf12=0.5D0*(alf1+alf2)
1871 C For diagnostics only!!!
1884 dxj=dc_norm(1,nres+j)
1885 dyj=dc_norm(2,nres+j)
1886 dzj=dc_norm(3,nres+j)
1887 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1889 C Calculate angle-dependent terms of energy and contributions to their
1893 sig=sig0ij*dsqrt(sigsq)
1894 rij_shift=1.0D0/rij-sig+r0ij
1895 C I hate to put IF's in the loops, but here don't have another choice!!!!
1896 if (rij_shift.le.0.0D0) then
1901 c---------------------------------------------------------------
1902 rij_shift=1.0D0/rij_shift
1903 fac=rij_shift**expon
1904 e1=fac*fac*aa(itypi,itypj)
1905 e2=fac*bb(itypi,itypj)
1906 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1907 eps2der=evdwij*eps3rt
1908 eps3der=evdwij*eps2rt
1909 fac_augm=rrij**expon
1910 e_augm=augm(itypi,itypj)*fac_augm
1911 evdwij=evdwij*eps2rt*eps3rt
1913 if (bb(itypi,itypj).gt.0) then
1914 evdw_p=evdw_p+evdwij+e_augm
1916 evdw_m=evdw_m+evdwij+e_augm
1919 evdw=evdw+evdwij+e_augm
1922 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1923 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1924 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1925 & restyp(itypi),i,restyp(itypj),j,
1926 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1927 & chi1,chi2,chip1,chip2,
1928 & eps1,eps2rt**2,eps3rt**2,
1929 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1932 C Calculate gradient components.
1933 e1=e1*eps1*eps2rt**2*eps3rt**2
1934 fac=-expon*(e1+evdwij)*rij_shift
1936 fac=rij*fac-2*expon*rrij*e_augm
1937 C Calculate the radial part of the gradient
1941 C Calculate angular part of the gradient.
1943 if (bb(itypi,itypj).gt.0) then
1955 C-----------------------------------------------------------------------------
1956 subroutine sc_angular
1957 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1958 C om12. Called by ebp, egb, and egbv.
1960 include 'COMMON.CALC'
1961 include 'COMMON.IOUNITS'
1965 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1966 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1967 om12=dxi*dxj+dyi*dyj+dzi*dzj
1969 C Calculate eps1(om12) and its derivative in om12
1970 faceps1=1.0D0-om12*chiom12
1971 faceps1_inv=1.0D0/faceps1
1972 eps1=dsqrt(faceps1_inv)
1973 C Following variable is eps1*deps1/dom12
1974 eps1_om12=faceps1_inv*chiom12
1979 c write (iout,*) "om12",om12," eps1",eps1
1980 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1985 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1986 sigsq=1.0D0-facsig*faceps1_inv
1987 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1988 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1989 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1995 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1996 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1998 C Calculate eps2 and its derivatives in om1, om2, and om12.
2001 chipom12=chip12*om12
2002 facp=1.0D0-om12*chipom12
2004 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
2005 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
2006 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
2007 C Following variable is the square root of eps2
2008 eps2rt=1.0D0-facp1*facp_inv
2009 C Following three variables are the derivatives of the square root of eps
2010 C in om1, om2, and om12.
2011 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
2012 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
2013 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
2014 C Evaluate the "asymmetric" factor in the VDW constant, eps3
2015 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
2016 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
2017 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
2018 c & " eps2rt_om12",eps2rt_om12
2019 C Calculate whole angle-dependent part of epsilon and contributions
2020 C to its derivatives
2024 C----------------------------------------------------------------------------
2025 subroutine sc_grad_T
2026 implicit real*8 (a-h,o-z)
2027 include 'DIMENSIONS'
2028 include 'COMMON.CHAIN'
2029 include 'COMMON.DERIV'
2030 include 'COMMON.CALC'
2031 include 'COMMON.IOUNITS'
2032 double precision dcosom1(3),dcosom2(3)
2033 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2034 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2035 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2036 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2040 c eom12=evdwij*eps1_om12
2042 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2043 c & " sigder",sigder
2044 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2045 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2047 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2048 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2051 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2053 c write (iout,*) "gg",(gg(k),k=1,3)
2055 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
2056 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2057 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2058 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
2059 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2060 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2061 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2062 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2063 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2064 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2067 C Calculate the components of the gradient in DC and X
2071 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2075 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
2076 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
2081 C----------------------------------------------------------------------------
2083 implicit real*8 (a-h,o-z)
2084 include 'DIMENSIONS'
2085 include 'COMMON.CHAIN'
2086 include 'COMMON.DERIV'
2087 include 'COMMON.CALC'
2088 include 'COMMON.IOUNITS'
2089 double precision dcosom1(3),dcosom2(3)
2090 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2091 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2092 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2093 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2097 c eom12=evdwij*eps1_om12
2099 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2100 c & " sigder",sigder
2101 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2102 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2104 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2105 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2108 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2110 c write (iout,*) "gg",(gg(k),k=1,3)
2112 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2113 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2114 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2115 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2116 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2117 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2118 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2119 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2120 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2121 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2124 C Calculate the components of the gradient in DC and X
2128 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2132 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2133 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2137 C-----------------------------------------------------------------------
2138 subroutine e_softsphere(evdw)
2140 C This subroutine calculates the interaction energy of nonbonded side chains
2141 C assuming the LJ potential of interaction.
2143 implicit real*8 (a-h,o-z)
2144 include 'DIMENSIONS'
2145 parameter (accur=1.0d-10)
2146 include 'COMMON.GEO'
2147 include 'COMMON.VAR'
2148 include 'COMMON.LOCAL'
2149 include 'COMMON.CHAIN'
2150 include 'COMMON.DERIV'
2151 include 'COMMON.INTERACT'
2152 include 'COMMON.TORSION'
2153 include 'COMMON.SBRIDGE'
2154 include 'COMMON.NAMES'
2155 include 'COMMON.IOUNITS'
2156 include 'COMMON.CONTACTS'
2158 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2160 do i=iatsc_s,iatsc_e
2167 C Calculate SC interaction energy.
2169 do iint=1,nint_gr(i)
2170 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2171 cd & 'iend=',iend(i,iint)
2172 do j=istart(i,iint),iend(i,iint)
2177 rij=xj*xj+yj*yj+zj*zj
2178 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2179 r0ij=r0(itypi,itypj)
2181 c print *,i,j,r0ij,dsqrt(rij)
2182 if (rij.lt.r0ijsq) then
2183 evdwij=0.25d0*(rij-r0ijsq)**2
2191 C Calculate the components of the gradient in DC and X
2197 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2198 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2199 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2200 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2204 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2212 C--------------------------------------------------------------------------
2213 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2216 C Soft-sphere potential of p-p interaction
2218 implicit real*8 (a-h,o-z)
2219 include 'DIMENSIONS'
2220 include 'COMMON.CONTROL'
2221 include 'COMMON.IOUNITS'
2222 include 'COMMON.GEO'
2223 include 'COMMON.VAR'
2224 include 'COMMON.LOCAL'
2225 include 'COMMON.CHAIN'
2226 include 'COMMON.DERIV'
2227 include 'COMMON.INTERACT'
2228 include 'COMMON.CONTACTS'
2229 include 'COMMON.TORSION'
2230 include 'COMMON.VECTORS'
2231 include 'COMMON.FFIELD'
2233 cd write(iout,*) 'In EELEC_soft_sphere'
2240 do i=iatel_s,iatel_e
2244 xmedi=c(1,i)+0.5d0*dxi
2245 ymedi=c(2,i)+0.5d0*dyi
2246 zmedi=c(3,i)+0.5d0*dzi
2248 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2249 do j=ielstart(i),ielend(i)
2253 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2254 r0ij=rpp(iteli,itelj)
2259 xj=c(1,j)+0.5D0*dxj-xmedi
2260 yj=c(2,j)+0.5D0*dyj-ymedi
2261 zj=c(3,j)+0.5D0*dzj-zmedi
2262 rij=xj*xj+yj*yj+zj*zj
2263 if (rij.lt.r0ijsq) then
2264 evdw1ij=0.25d0*(rij-r0ijsq)**2
2272 C Calculate contributions to the Cartesian gradient.
2278 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2279 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2282 * Loop over residues i+1 thru j-1.
2286 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2291 cgrad do i=nnt,nct-1
2293 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2295 cgrad do j=i+1,nct-1
2297 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2303 c------------------------------------------------------------------------------
2304 subroutine vec_and_deriv
2305 implicit real*8 (a-h,o-z)
2306 include 'DIMENSIONS'
2310 include 'COMMON.IOUNITS'
2311 include 'COMMON.GEO'
2312 include 'COMMON.VAR'
2313 include 'COMMON.LOCAL'
2314 include 'COMMON.CHAIN'
2315 include 'COMMON.VECTORS'
2316 include 'COMMON.SETUP'
2317 include 'COMMON.TIME1'
2318 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2319 C Compute the local reference systems. For reference system (i), the
2320 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2321 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2323 do i=ivec_start,ivec_end
2327 if (i.eq.nres-1) then
2328 C Case of the last full residue
2329 C Compute the Z-axis
2330 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2331 costh=dcos(pi-theta(nres))
2332 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2336 C Compute the derivatives of uz
2338 uzder(2,1,1)=-dc_norm(3,i-1)
2339 uzder(3,1,1)= dc_norm(2,i-1)
2340 uzder(1,2,1)= dc_norm(3,i-1)
2342 uzder(3,2,1)=-dc_norm(1,i-1)
2343 uzder(1,3,1)=-dc_norm(2,i-1)
2344 uzder(2,3,1)= dc_norm(1,i-1)
2347 uzder(2,1,2)= dc_norm(3,i)
2348 uzder(3,1,2)=-dc_norm(2,i)
2349 uzder(1,2,2)=-dc_norm(3,i)
2351 uzder(3,2,2)= dc_norm(1,i)
2352 uzder(1,3,2)= dc_norm(2,i)
2353 uzder(2,3,2)=-dc_norm(1,i)
2355 C Compute the Y-axis
2358 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2360 C Compute the derivatives of uy
2363 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2364 & -dc_norm(k,i)*dc_norm(j,i-1)
2365 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2367 uyder(j,j,1)=uyder(j,j,1)-costh
2368 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2373 uygrad(l,k,j,i)=uyder(l,k,j)
2374 uzgrad(l,k,j,i)=uzder(l,k,j)
2378 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2379 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2380 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2381 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2384 C Compute the Z-axis
2385 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2386 costh=dcos(pi-theta(i+2))
2387 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2391 C Compute the derivatives of uz
2393 uzder(2,1,1)=-dc_norm(3,i+1)
2394 uzder(3,1,1)= dc_norm(2,i+1)
2395 uzder(1,2,1)= dc_norm(3,i+1)
2397 uzder(3,2,1)=-dc_norm(1,i+1)
2398 uzder(1,3,1)=-dc_norm(2,i+1)
2399 uzder(2,3,1)= dc_norm(1,i+1)
2402 uzder(2,1,2)= dc_norm(3,i)
2403 uzder(3,1,2)=-dc_norm(2,i)
2404 uzder(1,2,2)=-dc_norm(3,i)
2406 uzder(3,2,2)= dc_norm(1,i)
2407 uzder(1,3,2)= dc_norm(2,i)
2408 uzder(2,3,2)=-dc_norm(1,i)
2410 C Compute the Y-axis
2413 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2415 C Compute the derivatives of uy
2418 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2419 & -dc_norm(k,i)*dc_norm(j,i+1)
2420 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2422 uyder(j,j,1)=uyder(j,j,1)-costh
2423 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2428 uygrad(l,k,j,i)=uyder(l,k,j)
2429 uzgrad(l,k,j,i)=uzder(l,k,j)
2433 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2434 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2435 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2436 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2440 vbld_inv_temp(1)=vbld_inv(i+1)
2441 if (i.lt.nres-1) then
2442 vbld_inv_temp(2)=vbld_inv(i+2)
2444 vbld_inv_temp(2)=vbld_inv(i)
2449 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2450 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2455 #if defined(PARVEC) && defined(MPI)
2456 if (nfgtasks1.gt.1) then
2458 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2459 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2460 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2461 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2462 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2464 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2465 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2467 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2468 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2469 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2470 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2471 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2472 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2473 time_gather=time_gather+MPI_Wtime()-time00
2475 c if (fg_rank.eq.0) then
2476 c write (iout,*) "Arrays UY and UZ"
2478 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2485 C-----------------------------------------------------------------------------
2486 subroutine check_vecgrad
2487 implicit real*8 (a-h,o-z)
2488 include 'DIMENSIONS'
2489 include 'COMMON.IOUNITS'
2490 include 'COMMON.GEO'
2491 include 'COMMON.VAR'
2492 include 'COMMON.LOCAL'
2493 include 'COMMON.CHAIN'
2494 include 'COMMON.VECTORS'
2495 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2496 dimension uyt(3,maxres),uzt(3,maxres)
2497 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2498 double precision delta /1.0d-7/
2501 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2502 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2503 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2504 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2505 cd & (dc_norm(if90,i),if90=1,3)
2506 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2507 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2508 cd write(iout,'(a)')
2514 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2515 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2528 cd write (iout,*) 'i=',i
2530 erij(k)=dc_norm(k,i)
2534 dc_norm(k,i)=erij(k)
2536 dc_norm(j,i)=dc_norm(j,i)+delta
2537 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2539 c dc_norm(k,i)=dc_norm(k,i)/fac
2541 c write (iout,*) (dc_norm(k,i),k=1,3)
2542 c write (iout,*) (erij(k),k=1,3)
2545 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2546 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2547 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2548 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2550 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2551 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2552 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2555 dc_norm(k,i)=erij(k)
2558 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2559 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2560 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2561 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2562 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2563 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2564 cd write (iout,'(a)')
2569 C--------------------------------------------------------------------------
2570 subroutine set_matrices
2571 implicit real*8 (a-h,o-z)
2572 include 'DIMENSIONS'
2575 include "COMMON.SETUP"
2577 integer status(MPI_STATUS_SIZE)
2579 include 'COMMON.IOUNITS'
2580 include 'COMMON.GEO'
2581 include 'COMMON.VAR'
2582 include 'COMMON.LOCAL'
2583 include 'COMMON.CHAIN'
2584 include 'COMMON.DERIV'
2585 include 'COMMON.INTERACT'
2586 include 'COMMON.CONTACTS'
2587 include 'COMMON.TORSION'
2588 include 'COMMON.VECTORS'
2589 include 'COMMON.FFIELD'
2590 double precision auxvec(2),auxmat(2,2)
2592 C Compute the virtual-bond-torsional-angle dependent quantities needed
2593 C to calculate the el-loc multibody terms of various order.
2596 do i=ivec_start+2,ivec_end+2
2600 if (i .lt. nres+1) then
2637 if (i .gt. 3 .and. i .lt. nres+1) then
2638 obrot_der(1,i-2)=-sin1
2639 obrot_der(2,i-2)= cos1
2640 Ugder(1,1,i-2)= sin1
2641 Ugder(1,2,i-2)=-cos1
2642 Ugder(2,1,i-2)=-cos1
2643 Ugder(2,2,i-2)=-sin1
2646 obrot2_der(1,i-2)=-dwasin2
2647 obrot2_der(2,i-2)= dwacos2
2648 Ug2der(1,1,i-2)= dwasin2
2649 Ug2der(1,2,i-2)=-dwacos2
2650 Ug2der(2,1,i-2)=-dwacos2
2651 Ug2der(2,2,i-2)=-dwasin2
2653 obrot_der(1,i-2)=0.0d0
2654 obrot_der(2,i-2)=0.0d0
2655 Ugder(1,1,i-2)=0.0d0
2656 Ugder(1,2,i-2)=0.0d0
2657 Ugder(2,1,i-2)=0.0d0
2658 Ugder(2,2,i-2)=0.0d0
2659 obrot2_der(1,i-2)=0.0d0
2660 obrot2_der(2,i-2)=0.0d0
2661 Ug2der(1,1,i-2)=0.0d0
2662 Ug2der(1,2,i-2)=0.0d0
2663 Ug2der(2,1,i-2)=0.0d0
2664 Ug2der(2,2,i-2)=0.0d0
2666 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2667 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2668 iti = itortyp(itype(i-2))
2672 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2673 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2674 iti1 = itortyp(itype(i-1))
2678 cd write (iout,*) '*******i',i,' iti1',iti
2679 cd write (iout,*) 'b1',b1(:,iti)
2680 cd write (iout,*) 'b2',b2(:,iti)
2681 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2682 c if (i .gt. iatel_s+2) then
2683 if (i .gt. nnt+2) then
2684 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2685 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2686 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2688 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2689 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2690 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2691 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2692 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2703 DtUg2(l,k,i-2)=0.0d0
2707 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2708 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2710 muder(k,i-2)=Ub2der(k,i-2)
2712 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2713 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2714 iti1 = itortyp(itype(i-1))
2719 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2721 cd write (iout,*) 'mu ',mu(:,i-2)
2722 cd write (iout,*) 'mu1',mu1(:,i-2)
2723 cd write (iout,*) 'mu2',mu2(:,i-2)
2724 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2726 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2727 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2728 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2729 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2730 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2731 C Vectors and matrices dependent on a single virtual-bond dihedral.
2732 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2733 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2734 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2735 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2736 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2737 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2738 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2739 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2740 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2743 C Matrices dependent on two consecutive virtual-bond dihedrals.
2744 C The order of matrices is from left to right.
2745 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2747 c do i=max0(ivec_start,2),ivec_end
2749 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2750 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2751 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2752 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2753 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2754 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2755 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2756 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2759 #if defined(MPI) && defined(PARMAT)
2761 c if (fg_rank.eq.0) then
2762 write (iout,*) "Arrays UG and UGDER before GATHER"
2764 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2765 & ((ug(l,k,i),l=1,2),k=1,2),
2766 & ((ugder(l,k,i),l=1,2),k=1,2)
2768 write (iout,*) "Arrays UG2 and UG2DER"
2770 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2771 & ((ug2(l,k,i),l=1,2),k=1,2),
2772 & ((ug2der(l,k,i),l=1,2),k=1,2)
2774 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2776 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2777 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2778 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2780 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2782 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2783 & costab(i),sintab(i),costab2(i),sintab2(i)
2785 write (iout,*) "Array MUDER"
2787 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2791 if (nfgtasks.gt.1) then
2793 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2794 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2795 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2797 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2798 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2800 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2801 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2803 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2804 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2806 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2807 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2809 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2810 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2812 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2813 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2815 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2816 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2817 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2818 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2819 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2820 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2821 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2822 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2823 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2824 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2825 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2826 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2827 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2829 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2830 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2832 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2833 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2835 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2836 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2838 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2839 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2841 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2842 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2844 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2845 & ivec_count(fg_rank1),
2846 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2848 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2849 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2851 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2852 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2854 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2855 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2857 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2858 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2860 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2861 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2863 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2864 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2866 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2867 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2869 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2870 & ivec_count(fg_rank1),
2871 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2873 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2874 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2876 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2877 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2879 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2880 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2882 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2883 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2885 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2886 & ivec_count(fg_rank1),
2887 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2889 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2890 & ivec_count(fg_rank1),
2891 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2893 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2894 & ivec_count(fg_rank1),
2895 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2896 & MPI_MAT2,FG_COMM1,IERR)
2897 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2898 & ivec_count(fg_rank1),
2899 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2900 & MPI_MAT2,FG_COMM1,IERR)
2903 c Passes matrix info through the ring
2906 if (irecv.lt.0) irecv=nfgtasks1-1
2909 if (inext.ge.nfgtasks1) inext=0
2911 c write (iout,*) "isend",isend," irecv",irecv
2913 lensend=lentyp(isend)
2914 lenrecv=lentyp(irecv)
2915 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2916 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2917 c & MPI_ROTAT1(lensend),inext,2200+isend,
2918 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2919 c & iprev,2200+irecv,FG_COMM,status,IERR)
2920 c write (iout,*) "Gather ROTAT1"
2922 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2923 c & MPI_ROTAT2(lensend),inext,3300+isend,
2924 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2925 c & iprev,3300+irecv,FG_COMM,status,IERR)
2926 c write (iout,*) "Gather ROTAT2"
2928 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2929 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2930 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2931 & iprev,4400+irecv,FG_COMM,status,IERR)
2932 c write (iout,*) "Gather ROTAT_OLD"
2934 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2935 & MPI_PRECOMP11(lensend),inext,5500+isend,
2936 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2937 & iprev,5500+irecv,FG_COMM,status,IERR)
2938 c write (iout,*) "Gather PRECOMP11"
2940 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2941 & MPI_PRECOMP12(lensend),inext,6600+isend,
2942 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2943 & iprev,6600+irecv,FG_COMM,status,IERR)
2944 c write (iout,*) "Gather PRECOMP12"
2946 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2948 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2949 & MPI_ROTAT2(lensend),inext,7700+isend,
2950 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2951 & iprev,7700+irecv,FG_COMM,status,IERR)
2952 c write (iout,*) "Gather PRECOMP21"
2954 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2955 & MPI_PRECOMP22(lensend),inext,8800+isend,
2956 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2957 & iprev,8800+irecv,FG_COMM,status,IERR)
2958 c write (iout,*) "Gather PRECOMP22"
2960 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2961 & MPI_PRECOMP23(lensend),inext,9900+isend,
2962 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2963 & MPI_PRECOMP23(lenrecv),
2964 & iprev,9900+irecv,FG_COMM,status,IERR)
2965 c write (iout,*) "Gather PRECOMP23"
2970 if (irecv.lt.0) irecv=nfgtasks1-1
2973 time_gather=time_gather+MPI_Wtime()-time00
2976 c if (fg_rank.eq.0) then
2977 write (iout,*) "Arrays UG and UGDER"
2979 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2980 & ((ug(l,k,i),l=1,2),k=1,2),
2981 & ((ugder(l,k,i),l=1,2),k=1,2)
2983 write (iout,*) "Arrays UG2 and UG2DER"
2985 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2986 & ((ug2(l,k,i),l=1,2),k=1,2),
2987 & ((ug2der(l,k,i),l=1,2),k=1,2)
2989 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2991 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2992 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2993 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2995 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2997 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2998 & costab(i),sintab(i),costab2(i),sintab2(i)
3000 write (iout,*) "Array MUDER"
3002 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
3008 cd iti = itortyp(itype(i))
3011 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
3012 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
3017 C--------------------------------------------------------------------------
3018 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
3020 C This subroutine calculates the average interaction energy and its gradient
3021 C in the virtual-bond vectors between non-adjacent peptide groups, based on
3022 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
3023 C The potential depends both on the distance of peptide-group centers and on
3024 C the orientation of the CA-CA virtual bonds.
3026 implicit real*8 (a-h,o-z)
3030 include 'DIMENSIONS'
3031 include 'COMMON.CONTROL'
3032 include 'COMMON.SETUP'
3033 include 'COMMON.IOUNITS'
3034 include 'COMMON.GEO'
3035 include 'COMMON.VAR'
3036 include 'COMMON.LOCAL'
3037 include 'COMMON.CHAIN'
3038 include 'COMMON.DERIV'
3039 include 'COMMON.INTERACT'
3040 include 'COMMON.CONTACTS'
3041 include 'COMMON.TORSION'
3042 include 'COMMON.VECTORS'
3043 include 'COMMON.FFIELD'
3044 include 'COMMON.TIME1'
3045 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3046 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3047 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3048 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3049 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3050 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3052 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3054 double precision scal_el /1.0d0/
3056 double precision scal_el /0.5d0/
3059 C 13-go grudnia roku pamietnego...
3060 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3061 & 0.0d0,1.0d0,0.0d0,
3062 & 0.0d0,0.0d0,1.0d0/
3063 cd write(iout,*) 'In EELEC'
3065 cd write(iout,*) 'Type',i
3066 cd write(iout,*) 'B1',B1(:,i)
3067 cd write(iout,*) 'B2',B2(:,i)
3068 cd write(iout,*) 'CC',CC(:,:,i)
3069 cd write(iout,*) 'DD',DD(:,:,i)
3070 cd write(iout,*) 'EE',EE(:,:,i)
3072 cd call check_vecgrad
3074 if (icheckgrad.eq.1) then
3076 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
3078 dc_norm(k,i)=dc(k,i)*fac
3080 c write (iout,*) 'i',i,' fac',fac
3083 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3084 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
3085 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
3086 c call vec_and_deriv
3092 time_mat=time_mat+MPI_Wtime()-time01
3096 cd write (iout,*) 'i=',i
3098 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
3101 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
3102 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3115 cd print '(a)','Enter EELEC'
3116 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3118 gel_loc_loc(i)=0.0d0
3123 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3125 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3127 do i=iturn3_start,iturn3_end
3131 dx_normi=dc_norm(1,i)
3132 dy_normi=dc_norm(2,i)
3133 dz_normi=dc_norm(3,i)
3134 xmedi=c(1,i)+0.5d0*dxi
3135 ymedi=c(2,i)+0.5d0*dyi
3136 zmedi=c(3,i)+0.5d0*dzi
3138 call eelecij(i,i+2,ees,evdw1,eel_loc)
3139 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3140 num_cont_hb(i)=num_conti
3142 do i=iturn4_start,iturn4_end
3146 dx_normi=dc_norm(1,i)
3147 dy_normi=dc_norm(2,i)
3148 dz_normi=dc_norm(3,i)
3149 xmedi=c(1,i)+0.5d0*dxi
3150 ymedi=c(2,i)+0.5d0*dyi
3151 zmedi=c(3,i)+0.5d0*dzi
3152 num_conti=num_cont_hb(i)
3153 call eelecij(i,i+3,ees,evdw1,eel_loc)
3154 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3155 num_cont_hb(i)=num_conti
3158 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3160 do i=iatel_s,iatel_e
3164 dx_normi=dc_norm(1,i)
3165 dy_normi=dc_norm(2,i)
3166 dz_normi=dc_norm(3,i)
3167 xmedi=c(1,i)+0.5d0*dxi
3168 ymedi=c(2,i)+0.5d0*dyi
3169 zmedi=c(3,i)+0.5d0*dzi
3170 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3171 num_conti=num_cont_hb(i)
3172 do j=ielstart(i),ielend(i)
3173 call eelecij(i,j,ees,evdw1,eel_loc)
3175 num_cont_hb(i)=num_conti
3177 c write (iout,*) "Number of loop steps in EELEC:",ind
3179 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3180 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3182 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3183 ccc eel_loc=eel_loc+eello_turn3
3184 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3187 C-------------------------------------------------------------------------------
3188 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3189 implicit real*8 (a-h,o-z)
3190 include 'DIMENSIONS'
3194 include 'COMMON.CONTROL'
3195 include 'COMMON.IOUNITS'
3196 include 'COMMON.GEO'
3197 include 'COMMON.VAR'
3198 include 'COMMON.LOCAL'
3199 include 'COMMON.CHAIN'
3200 include 'COMMON.DERIV'
3201 include 'COMMON.INTERACT'
3202 include 'COMMON.CONTACTS'
3203 include 'COMMON.TORSION'
3204 include 'COMMON.VECTORS'
3205 include 'COMMON.FFIELD'
3206 include 'COMMON.TIME1'
3207 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3208 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3209 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3210 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3211 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3212 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3214 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3216 double precision scal_el /1.0d0/
3218 double precision scal_el /0.5d0/
3221 C 13-go grudnia roku pamietnego...
3222 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3223 & 0.0d0,1.0d0,0.0d0,
3224 & 0.0d0,0.0d0,1.0d0/
3225 c time00=MPI_Wtime()
3226 cd write (iout,*) "eelecij",i,j
3230 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3231 aaa=app(iteli,itelj)
3232 bbb=bpp(iteli,itelj)
3233 ael6i=ael6(iteli,itelj)
3234 ael3i=ael3(iteli,itelj)
3238 dx_normj=dc_norm(1,j)
3239 dy_normj=dc_norm(2,j)
3240 dz_normj=dc_norm(3,j)
3241 xj=c(1,j)+0.5D0*dxj-xmedi
3242 yj=c(2,j)+0.5D0*dyj-ymedi
3243 zj=c(3,j)+0.5D0*dzj-zmedi
3244 rij=xj*xj+yj*yj+zj*zj
3250 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3251 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3252 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3253 fac=cosa-3.0D0*cosb*cosg
3255 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3256 if (j.eq.i+2) ev1=scal_el*ev1
3261 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3264 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3265 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3268 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3269 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3270 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3271 cd & xmedi,ymedi,zmedi,xj,yj,zj
3273 if (energy_dec) then
3274 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3275 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3279 C Calculate contributions to the Cartesian gradient.
3282 facvdw=-6*rrmij*(ev1+evdwij)
3283 facel=-3*rrmij*(el1+eesij)
3289 * Radial derivatives. First process both termini of the fragment (i,j)
3295 c ghalf=0.5D0*ggg(k)
3296 c gelc(k,i)=gelc(k,i)+ghalf
3297 c gelc(k,j)=gelc(k,j)+ghalf
3299 c 9/28/08 AL Gradient compotents will be summed only at the end
3301 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3302 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3305 * Loop over residues i+1 thru j-1.
3309 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3316 c ghalf=0.5D0*ggg(k)
3317 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3318 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3320 c 9/28/08 AL Gradient compotents will be summed only at the end
3322 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3323 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3326 * Loop over residues i+1 thru j-1.
3330 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3337 fac=-3*rrmij*(facvdw+facvdw+facel)
3342 * Radial derivatives. First process both termini of the fragment (i,j)
3348 c ghalf=0.5D0*ggg(k)
3349 c gelc(k,i)=gelc(k,i)+ghalf
3350 c gelc(k,j)=gelc(k,j)+ghalf
3352 c 9/28/08 AL Gradient compotents will be summed only at the end
3354 gelc_long(k,j)=gelc(k,j)+ggg(k)
3355 gelc_long(k,i)=gelc(k,i)-ggg(k)
3358 * Loop over residues i+1 thru j-1.
3362 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3365 c 9/28/08 AL Gradient compotents will be summed only at the end
3370 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3371 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3377 ecosa=2.0D0*fac3*fac1+fac4
3380 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3381 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3383 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3384 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3386 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3387 cd & (dcosg(k),k=1,3)
3389 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3392 c ghalf=0.5D0*ggg(k)
3393 c gelc(k,i)=gelc(k,i)+ghalf
3394 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3395 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3396 c gelc(k,j)=gelc(k,j)+ghalf
3397 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3398 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3402 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3407 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3408 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3410 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3411 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3412 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3413 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3415 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3416 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3417 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3419 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3420 C energy of a peptide unit is assumed in the form of a second-order
3421 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3422 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3423 C are computed for EVERY pair of non-contiguous peptide groups.
3425 if (j.lt.nres-1) then
3436 muij(kkk)=mu(k,i)*mu(l,j)
3439 cd write (iout,*) 'EELEC: i',i,' j',j
3440 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3441 cd write(iout,*) 'muij',muij
3442 ury=scalar(uy(1,i),erij)
3443 urz=scalar(uz(1,i),erij)
3444 vry=scalar(uy(1,j),erij)
3445 vrz=scalar(uz(1,j),erij)
3446 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3447 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3448 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3449 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3450 fac=dsqrt(-ael6i)*r3ij
3455 cd write (iout,'(4i5,4f10.5)')
3456 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3457 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3458 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3459 cd & uy(:,j),uz(:,j)
3460 cd write (iout,'(4f10.5)')
3461 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3462 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3463 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3464 cd write (iout,'(9f10.5/)')
3465 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3466 C Derivatives of the elements of A in virtual-bond vectors
3467 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3469 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3470 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3471 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3472 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3473 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3474 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3475 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3476 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3477 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3478 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3479 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3480 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3482 C Compute radial contributions to the gradient
3500 C Add the contributions coming from er
3503 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3504 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3505 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3506 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3509 C Derivatives in DC(i)
3510 cgrad ghalf1=0.5d0*agg(k,1)
3511 cgrad ghalf2=0.5d0*agg(k,2)
3512 cgrad ghalf3=0.5d0*agg(k,3)
3513 cgrad ghalf4=0.5d0*agg(k,4)
3514 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3515 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3516 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3517 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3518 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3519 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3520 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3521 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3522 C Derivatives in DC(i+1)
3523 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3524 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3525 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3526 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3527 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3528 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3529 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3530 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3531 C Derivatives in DC(j)
3532 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3533 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3534 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3535 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3536 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3537 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3538 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3539 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3540 C Derivatives in DC(j+1) or DC(nres-1)
3541 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3542 & -3.0d0*vryg(k,3)*ury)
3543 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3544 & -3.0d0*vrzg(k,3)*ury)
3545 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3546 & -3.0d0*vryg(k,3)*urz)
3547 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3548 & -3.0d0*vrzg(k,3)*urz)
3549 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3551 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3564 aggi(k,l)=-aggi(k,l)
3565 aggi1(k,l)=-aggi1(k,l)
3566 aggj(k,l)=-aggj(k,l)
3567 aggj1(k,l)=-aggj1(k,l)
3570 if (j.lt.nres-1) then
3576 aggi(k,l)=-aggi(k,l)
3577 aggi1(k,l)=-aggi1(k,l)
3578 aggj(k,l)=-aggj(k,l)
3579 aggj1(k,l)=-aggj1(k,l)
3590 aggi(k,l)=-aggi(k,l)
3591 aggi1(k,l)=-aggi1(k,l)
3592 aggj(k,l)=-aggj(k,l)
3593 aggj1(k,l)=-aggj1(k,l)
3598 IF (wel_loc.gt.0.0d0) THEN
3599 C Contribution to the local-electrostatic energy coming from the i-j pair
3600 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3602 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3604 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3605 & 'eelloc',i,j,eel_loc_ij
3607 eel_loc=eel_loc+eel_loc_ij
3608 C Partial derivatives in virtual-bond dihedral angles gamma
3610 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3611 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3612 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3613 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3614 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3615 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3616 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3618 ggg(l)=agg(l,1)*muij(1)+
3619 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3620 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3621 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3622 cgrad ghalf=0.5d0*ggg(l)
3623 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3624 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3628 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3631 C Remaining derivatives of eello
3633 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3634 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3635 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3636 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3637 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3638 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3639 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3640 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3643 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3644 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3645 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3646 & .and. num_conti.le.maxconts) then
3647 c write (iout,*) i,j," entered corr"
3649 C Calculate the contact function. The ith column of the array JCONT will
3650 C contain the numbers of atoms that make contacts with the atom I (of numbers
3651 C greater than I). The arrays FACONT and GACONT will contain the values of
3652 C the contact function and its derivative.
3653 c r0ij=1.02D0*rpp(iteli,itelj)
3654 c r0ij=1.11D0*rpp(iteli,itelj)
3655 r0ij=2.20D0*rpp(iteli,itelj)
3656 c r0ij=1.55D0*rpp(iteli,itelj)
3657 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3658 if (fcont.gt.0.0D0) then
3659 num_conti=num_conti+1
3660 if (num_conti.gt.maxconts) then
3661 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3662 & ' will skip next contacts for this conf.'
3664 jcont_hb(num_conti,i)=j
3665 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3666 cd & " jcont_hb",jcont_hb(num_conti,i)
3667 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3668 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3669 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3671 d_cont(num_conti,i)=rij
3672 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3673 C --- Electrostatic-interaction matrix ---
3674 a_chuj(1,1,num_conti,i)=a22
3675 a_chuj(1,2,num_conti,i)=a23
3676 a_chuj(2,1,num_conti,i)=a32
3677 a_chuj(2,2,num_conti,i)=a33
3678 C --- Gradient of rij
3680 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3687 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3688 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3689 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3690 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3691 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3696 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3697 C Calculate contact energies
3699 wij=cosa-3.0D0*cosb*cosg
3702 c fac3=dsqrt(-ael6i)/r0ij**3
3703 fac3=dsqrt(-ael6i)*r3ij
3704 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3705 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3706 if (ees0tmp.gt.0) then
3707 ees0pij=dsqrt(ees0tmp)
3711 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3712 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3713 if (ees0tmp.gt.0) then
3714 ees0mij=dsqrt(ees0tmp)
3719 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3720 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3721 C Diagnostics. Comment out or remove after debugging!
3722 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3723 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3724 c ees0m(num_conti,i)=0.0D0
3726 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3727 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3728 C Angular derivatives of the contact function
3729 ees0pij1=fac3/ees0pij
3730 ees0mij1=fac3/ees0mij
3731 fac3p=-3.0D0*fac3*rrmij
3732 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3733 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3735 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3736 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3737 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3738 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3739 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3740 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3741 ecosap=ecosa1+ecosa2
3742 ecosbp=ecosb1+ecosb2
3743 ecosgp=ecosg1+ecosg2
3744 ecosam=ecosa1-ecosa2
3745 ecosbm=ecosb1-ecosb2
3746 ecosgm=ecosg1-ecosg2
3755 facont_hb(num_conti,i)=fcont
3756 fprimcont=fprimcont/rij
3757 cd facont_hb(num_conti,i)=1.0D0
3758 C Following line is for diagnostics.
3761 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3762 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3765 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3766 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3768 gggp(1)=gggp(1)+ees0pijp*xj
3769 gggp(2)=gggp(2)+ees0pijp*yj
3770 gggp(3)=gggp(3)+ees0pijp*zj
3771 gggm(1)=gggm(1)+ees0mijp*xj
3772 gggm(2)=gggm(2)+ees0mijp*yj
3773 gggm(3)=gggm(3)+ees0mijp*zj
3774 C Derivatives due to the contact function
3775 gacont_hbr(1,num_conti,i)=fprimcont*xj
3776 gacont_hbr(2,num_conti,i)=fprimcont*yj
3777 gacont_hbr(3,num_conti,i)=fprimcont*zj
3780 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3781 c following the change of gradient-summation algorithm.
3783 cgrad ghalfp=0.5D0*gggp(k)
3784 cgrad ghalfm=0.5D0*gggm(k)
3785 gacontp_hb1(k,num_conti,i)=!ghalfp
3786 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3787 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3788 gacontp_hb2(k,num_conti,i)=!ghalfp
3789 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3790 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3791 gacontp_hb3(k,num_conti,i)=gggp(k)
3792 gacontm_hb1(k,num_conti,i)=!ghalfm
3793 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3794 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3795 gacontm_hb2(k,num_conti,i)=!ghalfm
3796 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3797 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3798 gacontm_hb3(k,num_conti,i)=gggm(k)
3800 C Diagnostics. Comment out or remove after debugging!
3802 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3803 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3804 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3805 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3806 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3807 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3810 endif ! num_conti.le.maxconts
3813 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3816 ghalf=0.5d0*agg(l,k)
3817 aggi(l,k)=aggi(l,k)+ghalf
3818 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3819 aggj(l,k)=aggj(l,k)+ghalf
3822 if (j.eq.nres-1 .and. i.lt.j-2) then
3825 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3830 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3833 C-----------------------------------------------------------------------------
3834 subroutine eturn3(i,eello_turn3)
3835 C Third- and fourth-order contributions from turns
3836 implicit real*8 (a-h,o-z)
3837 include 'DIMENSIONS'
3838 include 'COMMON.IOUNITS'
3839 include 'COMMON.GEO'
3840 include 'COMMON.VAR'
3841 include 'COMMON.LOCAL'
3842 include 'COMMON.CHAIN'
3843 include 'COMMON.DERIV'
3844 include 'COMMON.INTERACT'
3845 include 'COMMON.CONTACTS'
3846 include 'COMMON.TORSION'
3847 include 'COMMON.VECTORS'
3848 include 'COMMON.FFIELD'
3849 include 'COMMON.CONTROL'
3851 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3852 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3853 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3854 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3855 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3856 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3857 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3860 c write (iout,*) "eturn3",i,j,j1,j2
3865 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3867 C Third-order contributions
3874 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3875 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3876 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3877 call transpose2(auxmat(1,1),auxmat1(1,1))
3878 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3879 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3880 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3881 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3882 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3883 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3884 cd & ' eello_turn3_num',4*eello_turn3_num
3885 C Derivatives in gamma(i)
3886 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3887 call transpose2(auxmat2(1,1),auxmat3(1,1))
3888 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3889 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3890 C Derivatives in gamma(i+1)
3891 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3892 call transpose2(auxmat2(1,1),auxmat3(1,1))
3893 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3894 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3895 & +0.5d0*(pizda(1,1)+pizda(2,2))
3896 C Cartesian derivatives
3898 c ghalf1=0.5d0*agg(l,1)
3899 c ghalf2=0.5d0*agg(l,2)
3900 c ghalf3=0.5d0*agg(l,3)
3901 c ghalf4=0.5d0*agg(l,4)
3902 a_temp(1,1)=aggi(l,1)!+ghalf1
3903 a_temp(1,2)=aggi(l,2)!+ghalf2
3904 a_temp(2,1)=aggi(l,3)!+ghalf3
3905 a_temp(2,2)=aggi(l,4)!+ghalf4
3906 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3907 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3908 & +0.5d0*(pizda(1,1)+pizda(2,2))
3909 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3910 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3911 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3912 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3913 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3914 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3915 & +0.5d0*(pizda(1,1)+pizda(2,2))
3916 a_temp(1,1)=aggj(l,1)!+ghalf1
3917 a_temp(1,2)=aggj(l,2)!+ghalf2
3918 a_temp(2,1)=aggj(l,3)!+ghalf3
3919 a_temp(2,2)=aggj(l,4)!+ghalf4
3920 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3921 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3922 & +0.5d0*(pizda(1,1)+pizda(2,2))
3923 a_temp(1,1)=aggj1(l,1)
3924 a_temp(1,2)=aggj1(l,2)
3925 a_temp(2,1)=aggj1(l,3)
3926 a_temp(2,2)=aggj1(l,4)
3927 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3928 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3929 & +0.5d0*(pizda(1,1)+pizda(2,2))
3933 C-------------------------------------------------------------------------------
3934 subroutine eturn4(i,eello_turn4)
3935 C Third- and fourth-order contributions from turns
3936 implicit real*8 (a-h,o-z)
3937 include 'DIMENSIONS'
3938 include 'COMMON.IOUNITS'
3939 include 'COMMON.GEO'
3940 include 'COMMON.VAR'
3941 include 'COMMON.LOCAL'
3942 include 'COMMON.CHAIN'
3943 include 'COMMON.DERIV'
3944 include 'COMMON.INTERACT'
3945 include 'COMMON.CONTACTS'
3946 include 'COMMON.TORSION'
3947 include 'COMMON.VECTORS'
3948 include 'COMMON.FFIELD'
3949 include 'COMMON.CONTROL'
3951 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3952 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3953 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3954 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3955 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3956 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3957 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3960 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3962 C Fourth-order contributions
3970 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3971 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3972 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3977 iti1=itortyp(itype(i+1))
3978 iti2=itortyp(itype(i+2))
3979 iti3=itortyp(itype(i+3))
3980 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3981 call transpose2(EUg(1,1,i+1),e1t(1,1))
3982 call transpose2(Eug(1,1,i+2),e2t(1,1))
3983 call transpose2(Eug(1,1,i+3),e3t(1,1))
3984 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3985 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3986 s1=scalar2(b1(1,iti2),auxvec(1))
3987 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3988 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3989 s2=scalar2(b1(1,iti1),auxvec(1))
3990 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3991 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3992 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3993 eello_turn4=eello_turn4-(s1+s2+s3)
3994 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3995 & 'eturn4',i,j,-(s1+s2+s3)
3996 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3997 cd & ' eello_turn4_num',8*eello_turn4_num
3998 C Derivatives in gamma(i)
3999 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
4000 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
4001 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
4002 s1=scalar2(b1(1,iti2),auxvec(1))
4003 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
4004 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4005 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
4006 C Derivatives in gamma(i+1)
4007 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
4008 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
4009 s2=scalar2(b1(1,iti1),auxvec(1))
4010 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
4011 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
4012 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4013 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
4014 C Derivatives in gamma(i+2)
4015 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
4016 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
4017 s1=scalar2(b1(1,iti2),auxvec(1))
4018 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
4019 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
4020 s2=scalar2(b1(1,iti1),auxvec(1))
4021 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
4022 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
4023 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4024 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
4025 C Cartesian derivatives
4026 C Derivatives of this turn contributions in DC(i+2)
4027 if (j.lt.nres-1) then
4029 a_temp(1,1)=agg(l,1)
4030 a_temp(1,2)=agg(l,2)
4031 a_temp(2,1)=agg(l,3)
4032 a_temp(2,2)=agg(l,4)
4033 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4034 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4035 s1=scalar2(b1(1,iti2),auxvec(1))
4036 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4037 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4038 s2=scalar2(b1(1,iti1),auxvec(1))
4039 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4040 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4041 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4043 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
4046 C Remaining derivatives of this turn contribution
4048 a_temp(1,1)=aggi(l,1)
4049 a_temp(1,2)=aggi(l,2)
4050 a_temp(2,1)=aggi(l,3)
4051 a_temp(2,2)=aggi(l,4)
4052 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4053 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4054 s1=scalar2(b1(1,iti2),auxvec(1))
4055 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4056 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4057 s2=scalar2(b1(1,iti1),auxvec(1))
4058 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4059 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4060 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4061 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
4062 a_temp(1,1)=aggi1(l,1)
4063 a_temp(1,2)=aggi1(l,2)
4064 a_temp(2,1)=aggi1(l,3)
4065 a_temp(2,2)=aggi1(l,4)
4066 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4067 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4068 s1=scalar2(b1(1,iti2),auxvec(1))
4069 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4070 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4071 s2=scalar2(b1(1,iti1),auxvec(1))
4072 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4073 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4074 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4075 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
4076 a_temp(1,1)=aggj(l,1)
4077 a_temp(1,2)=aggj(l,2)
4078 a_temp(2,1)=aggj(l,3)
4079 a_temp(2,2)=aggj(l,4)
4080 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4081 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4082 s1=scalar2(b1(1,iti2),auxvec(1))
4083 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4084 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4085 s2=scalar2(b1(1,iti1),auxvec(1))
4086 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4087 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4088 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4089 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
4090 a_temp(1,1)=aggj1(l,1)
4091 a_temp(1,2)=aggj1(l,2)
4092 a_temp(2,1)=aggj1(l,3)
4093 a_temp(2,2)=aggj1(l,4)
4094 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4095 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4096 s1=scalar2(b1(1,iti2),auxvec(1))
4097 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4098 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4099 s2=scalar2(b1(1,iti1),auxvec(1))
4100 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4101 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4102 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4103 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4104 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4108 C-----------------------------------------------------------------------------
4109 subroutine vecpr(u,v,w)
4110 implicit real*8(a-h,o-z)
4111 dimension u(3),v(3),w(3)
4112 w(1)=u(2)*v(3)-u(3)*v(2)
4113 w(2)=-u(1)*v(3)+u(3)*v(1)
4114 w(3)=u(1)*v(2)-u(2)*v(1)
4117 C-----------------------------------------------------------------------------
4118 subroutine unormderiv(u,ugrad,unorm,ungrad)
4119 C This subroutine computes the derivatives of a normalized vector u, given
4120 C the derivatives computed without normalization conditions, ugrad. Returns
4123 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4124 double precision vec(3)
4125 double precision scalar
4127 c write (2,*) 'ugrad',ugrad
4130 vec(i)=scalar(ugrad(1,i),u(1))
4132 c write (2,*) 'vec',vec
4135 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4138 c write (2,*) 'ungrad',ungrad
4141 C-----------------------------------------------------------------------------
4142 subroutine escp_soft_sphere(evdw2,evdw2_14)
4144 C This subroutine calculates the excluded-volume interaction energy between
4145 C peptide-group centers and side chains and its gradient in virtual-bond and
4146 C side-chain vectors.
4148 implicit real*8 (a-h,o-z)
4149 include 'DIMENSIONS'
4150 include 'COMMON.GEO'
4151 include 'COMMON.VAR'
4152 include 'COMMON.LOCAL'
4153 include 'COMMON.CHAIN'
4154 include 'COMMON.DERIV'
4155 include 'COMMON.INTERACT'
4156 include 'COMMON.FFIELD'
4157 include 'COMMON.IOUNITS'
4158 include 'COMMON.CONTROL'
4163 cd print '(a)','Enter ESCP'
4164 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4165 do i=iatscp_s,iatscp_e
4167 xi=0.5D0*(c(1,i)+c(1,i+1))
4168 yi=0.5D0*(c(2,i)+c(2,i+1))
4169 zi=0.5D0*(c(3,i)+c(3,i+1))
4171 do iint=1,nscp_gr(i)
4173 do j=iscpstart(i,iint),iscpend(i,iint)
4175 C Uncomment following three lines for SC-p interactions
4179 C Uncomment following three lines for Ca-p interactions
4183 rij=xj*xj+yj*yj+zj*zj
4186 if (rij.lt.r0ijsq) then
4187 evdwij=0.25d0*(rij-r0ijsq)**2
4195 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4200 cgrad if (j.lt.i) then
4201 cd write (iout,*) 'j<i'
4202 C Uncomment following three lines for SC-p interactions
4204 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4207 cd write (iout,*) 'j>i'
4209 cgrad ggg(k)=-ggg(k)
4210 C Uncomment following line for SC-p interactions
4211 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4215 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4217 cgrad kstart=min0(i+1,j)
4218 cgrad kend=max0(i-1,j-1)
4219 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4220 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4221 cgrad do k=kstart,kend
4223 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4227 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4228 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4236 C-----------------------------------------------------------------------------
4237 subroutine escp(evdw2,evdw2_14)
4239 C This subroutine calculates the excluded-volume interaction energy between
4240 C peptide-group centers and side chains and its gradient in virtual-bond and
4241 C side-chain vectors.
4243 implicit real*8 (a-h,o-z)
4244 include 'DIMENSIONS'
4245 include 'COMMON.GEO'
4246 include 'COMMON.VAR'
4247 include 'COMMON.LOCAL'
4248 include 'COMMON.CHAIN'
4249 include 'COMMON.DERIV'
4250 include 'COMMON.INTERACT'
4251 include 'COMMON.FFIELD'
4252 include 'COMMON.IOUNITS'
4253 include 'COMMON.CONTROL'
4257 cd print '(a)','Enter ESCP'
4258 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4259 do i=iatscp_s,iatscp_e
4261 xi=0.5D0*(c(1,i)+c(1,i+1))
4262 yi=0.5D0*(c(2,i)+c(2,i+1))
4263 zi=0.5D0*(c(3,i)+c(3,i+1))
4265 do iint=1,nscp_gr(i)
4267 do j=iscpstart(i,iint),iscpend(i,iint)
4269 C Uncomment following three lines for SC-p interactions
4273 C Uncomment following three lines for Ca-p interactions
4277 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4279 e1=fac*fac*aad(itypj,iteli)
4280 e2=fac*bad(itypj,iteli)
4281 if (iabs(j-i) .le. 2) then
4284 evdw2_14=evdw2_14+e1+e2
4288 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4289 & 'evdw2',i,j,evdwij
4291 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4293 fac=-(evdwij+e1)*rrij
4297 cgrad if (j.lt.i) then
4298 cd write (iout,*) 'j<i'
4299 C Uncomment following three lines for SC-p interactions
4301 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4304 cd write (iout,*) 'j>i'
4306 cgrad ggg(k)=-ggg(k)
4307 C Uncomment following line for SC-p interactions
4308 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4309 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4313 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4315 cgrad kstart=min0(i+1,j)
4316 cgrad kend=max0(i-1,j-1)
4317 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4318 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4319 cgrad do k=kstart,kend
4321 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4325 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4326 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4334 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4335 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4336 gradx_scp(j,i)=expon*gradx_scp(j,i)
4339 C******************************************************************************
4343 C To save time the factor EXPON has been extracted from ALL components
4344 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4347 C******************************************************************************
4350 C--------------------------------------------------------------------------
4351 subroutine edis(ehpb)
4353 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4355 implicit real*8 (a-h,o-z)
4356 include 'DIMENSIONS'
4357 include 'COMMON.SBRIDGE'
4358 include 'COMMON.CHAIN'
4359 include 'COMMON.DERIV'
4360 include 'COMMON.VAR'
4361 include 'COMMON.INTERACT'
4362 include 'COMMON.IOUNITS'
4365 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4366 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4367 if (link_end.eq.0) return
4368 do i=link_start,link_end
4369 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4370 C CA-CA distance used in regularization of structure.
4373 C iii and jjj point to the residues for which the distance is assigned.
4374 if (ii.gt.nres) then
4381 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4382 c & dhpb(i),dhpb1(i),forcon(i)
4383 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4384 C distance and angle dependent SS bond potential.
4385 cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4386 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4387 if (.not.dyn_ss .and. i.le.nss) then
4388 C 15/02/13 CC dynamic SSbond - additional check
4390 & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4391 call ssbond_ene(iii,jjj,eij)
4394 cd write (iout,*) "eij",eij
4395 else if (ii.gt.nres .and. jj.gt.nres) then
4396 c Restraints from contact prediction
4398 if (dhpb1(i).gt.0.0d0) then
4399 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4400 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4401 c write (iout,*) "beta nmr",
4402 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4406 C Get the force constant corresponding to this distance.
4408 C Calculate the contribution to energy.
4409 ehpb=ehpb+waga*rdis*rdis
4410 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4412 C Evaluate gradient.
4417 ggg(j)=fac*(c(j,jj)-c(j,ii))
4420 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4421 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4424 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4425 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4428 C Calculate the distance between the two points and its difference from the
4431 if (dhpb1(i).gt.0.0d0) then
4432 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4433 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4434 c write (iout,*) "alph nmr",
4435 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4438 C Get the force constant corresponding to this distance.
4440 C Calculate the contribution to energy.
4441 ehpb=ehpb+waga*rdis*rdis
4442 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4444 C Evaluate gradient.
4448 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4449 cd & ' waga=',waga,' fac=',fac
4451 ggg(j)=fac*(c(j,jj)-c(j,ii))
4453 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4454 C If this is a SC-SC distance, we need to calculate the contributions to the
4455 C Cartesian gradient in the SC vectors (ghpbx).
4458 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4459 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4462 cgrad do j=iii,jjj-1
4464 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4468 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4469 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4476 C--------------------------------------------------------------------------
4477 subroutine ssbond_ene(i,j,eij)
4479 C Calculate the distance and angle dependent SS-bond potential energy
4480 C using a free-energy function derived based on RHF/6-31G** ab initio
4481 C calculations of diethyl disulfide.
4483 C A. Liwo and U. Kozlowska, 11/24/03
4485 implicit real*8 (a-h,o-z)
4486 include 'DIMENSIONS'
4487 include 'COMMON.SBRIDGE'
4488 include 'COMMON.CHAIN'
4489 include 'COMMON.DERIV'
4490 include 'COMMON.LOCAL'
4491 include 'COMMON.INTERACT'
4492 include 'COMMON.VAR'
4493 include 'COMMON.IOUNITS'
4494 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4499 dxi=dc_norm(1,nres+i)
4500 dyi=dc_norm(2,nres+i)
4501 dzi=dc_norm(3,nres+i)
4502 c dsci_inv=dsc_inv(itypi)
4503 dsci_inv=vbld_inv(nres+i)
4505 c dscj_inv=dsc_inv(itypj)
4506 dscj_inv=vbld_inv(nres+j)
4510 dxj=dc_norm(1,nres+j)
4511 dyj=dc_norm(2,nres+j)
4512 dzj=dc_norm(3,nres+j)
4513 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4518 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4519 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4520 om12=dxi*dxj+dyi*dyj+dzi*dzj
4522 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4523 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4529 deltat12=om2-om1+2.0d0
4531 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4532 & +akct*deltad*deltat12+ebr
4533 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4534 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4535 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4536 c & " deltat12",deltat12," eij",eij
4537 ed=2*akcm*deltad+akct*deltat12
4539 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4540 eom1=-2*akth*deltat1-pom1-om2*pom2
4541 eom2= 2*akth*deltat2+pom1-om1*pom2
4544 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4545 ghpbx(k,i)=ghpbx(k,i)-ggk
4546 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4547 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4548 ghpbx(k,j)=ghpbx(k,j)+ggk
4549 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4550 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4551 ghpbc(k,i)=ghpbc(k,i)-ggk
4552 ghpbc(k,j)=ghpbc(k,j)+ggk
4555 C Calculate the components of the gradient in DC and X
4559 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4564 C--------------------------------------------------------------------------
4565 subroutine ebond(estr)
4567 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4569 implicit real*8 (a-h,o-z)
4570 include 'DIMENSIONS'
4571 include 'COMMON.LOCAL'
4572 include 'COMMON.GEO'
4573 include 'COMMON.INTERACT'
4574 include 'COMMON.DERIV'
4575 include 'COMMON.VAR'
4576 include 'COMMON.CHAIN'
4577 include 'COMMON.IOUNITS'
4578 include 'COMMON.NAMES'
4579 include 'COMMON.FFIELD'
4580 include 'COMMON.CONTROL'
4581 include 'COMMON.SETUP'
4582 double precision u(3),ud(3)
4584 do i=ibondp_start,ibondp_end
4585 diff = vbld(i)-vbldp0
4586 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4589 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4591 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4595 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4597 do i=ibond_start,ibond_end
4602 diff=vbld(i+nres)-vbldsc0(1,iti)
4603 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4604 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4605 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4607 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4611 diff=vbld(i+nres)-vbldsc0(j,iti)
4612 ud(j)=aksc(j,iti)*diff
4613 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4627 uprod2=uprod2*u(k)*u(k)
4631 usumsqder=usumsqder+ud(j)*uprod2
4633 estr=estr+uprod/usum
4635 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4643 C--------------------------------------------------------------------------
4644 subroutine ebend(etheta)
4646 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4647 C angles gamma and its derivatives in consecutive thetas and gammas.
4649 implicit real*8 (a-h,o-z)
4650 include 'DIMENSIONS'
4651 include 'COMMON.LOCAL'
4652 include 'COMMON.GEO'
4653 include 'COMMON.INTERACT'
4654 include 'COMMON.DERIV'
4655 include 'COMMON.VAR'
4656 include 'COMMON.CHAIN'
4657 include 'COMMON.IOUNITS'
4658 include 'COMMON.NAMES'
4659 include 'COMMON.FFIELD'
4660 include 'COMMON.CONTROL'
4661 common /calcthet/ term1,term2,termm,diffak,ratak,
4662 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4663 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4664 double precision y(2),z(2)
4666 c time11=dexp(-2*time)
4669 c write (*,'(a,i2)') 'EBEND ICG=',icg
4670 do i=ithet_start,ithet_end
4671 C Zero the energy function and its derivative at 0 or pi.
4672 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4677 if (phii.ne.phii) phii=150.0
4690 if (phii1.ne.phii1) phii1=150.0
4702 C Calculate the "mean" value of theta from the part of the distribution
4703 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4704 C In following comments this theta will be referred to as t_c.
4705 thet_pred_mean=0.0d0
4709 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4711 dthett=thet_pred_mean*ssd
4712 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4713 C Derivatives of the "mean" values in gamma1 and gamma2.
4714 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4715 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4716 if (theta(i).gt.pi-delta) then
4717 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4719 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4720 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4721 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4723 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4725 else if (theta(i).lt.delta) then
4726 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4727 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4728 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4730 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4731 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4734 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4737 etheta=etheta+ethetai
4738 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4740 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4741 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4742 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
4744 C Ufff.... We've done all this!!!
4747 C---------------------------------------------------------------------------
4748 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4750 implicit real*8 (a-h,o-z)
4751 include 'DIMENSIONS'
4752 include 'COMMON.LOCAL'
4753 include 'COMMON.IOUNITS'
4754 common /calcthet/ term1,term2,termm,diffak,ratak,
4755 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4756 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4757 C Calculate the contributions to both Gaussian lobes.
4758 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4759 C The "polynomial part" of the "standard deviation" of this part of
4763 sig=sig*thet_pred_mean+polthet(j,it)
4765 C Derivative of the "interior part" of the "standard deviation of the"
4766 C gamma-dependent Gaussian lobe in t_c.
4767 sigtc=3*polthet(3,it)
4769 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4772 C Set the parameters of both Gaussian lobes of the distribution.
4773 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4774 fac=sig*sig+sigc0(it)
4777 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4778 sigsqtc=-4.0D0*sigcsq*sigtc
4779 c print *,i,sig,sigtc,sigsqtc
4780 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4781 sigtc=-sigtc/(fac*fac)
4782 C Following variable is sigma(t_c)**(-2)
4783 sigcsq=sigcsq*sigcsq
4785 sig0inv=1.0D0/sig0i**2
4786 delthec=thetai-thet_pred_mean
4787 delthe0=thetai-theta0i
4788 term1=-0.5D0*sigcsq*delthec*delthec
4789 term2=-0.5D0*sig0inv*delthe0*delthe0
4790 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4791 C NaNs in taking the logarithm. We extract the largest exponent which is added
4792 C to the energy (this being the log of the distribution) at the end of energy
4793 C term evaluation for this virtual-bond angle.
4794 if (term1.gt.term2) then
4796 term2=dexp(term2-termm)
4800 term1=dexp(term1-termm)
4803 C The ratio between the gamma-independent and gamma-dependent lobes of
4804 C the distribution is a Gaussian function of thet_pred_mean too.
4805 diffak=gthet(2,it)-thet_pred_mean
4806 ratak=diffak/gthet(3,it)**2
4807 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4808 C Let's differentiate it in thet_pred_mean NOW.
4810 C Now put together the distribution terms to make complete distribution.
4811 termexp=term1+ak*term2
4812 termpre=sigc+ak*sig0i
4813 C Contribution of the bending energy from this theta is just the -log of
4814 C the sum of the contributions from the two lobes and the pre-exponential
4815 C factor. Simple enough, isn't it?
4816 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4817 C NOW the derivatives!!!
4818 C 6/6/97 Take into account the deformation.
4819 E_theta=(delthec*sigcsq*term1
4820 & +ak*delthe0*sig0inv*term2)/termexp
4821 E_tc=((sigtc+aktc*sig0i)/termpre
4822 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4823 & aktc*term2)/termexp)
4826 c-----------------------------------------------------------------------------
4827 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4828 implicit real*8 (a-h,o-z)
4829 include 'DIMENSIONS'
4830 include 'COMMON.LOCAL'
4831 include 'COMMON.IOUNITS'
4832 common /calcthet/ term1,term2,termm,diffak,ratak,
4833 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4834 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4835 delthec=thetai-thet_pred_mean
4836 delthe0=thetai-theta0i
4837 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4838 t3 = thetai-thet_pred_mean
4842 t14 = t12+t6*sigsqtc
4844 t21 = thetai-theta0i
4850 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4851 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4852 & *(-t12*t9-ak*sig0inv*t27)
4856 C--------------------------------------------------------------------------
4857 subroutine ebend(etheta)
4859 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4860 C angles gamma and its derivatives in consecutive thetas and gammas.
4861 C ab initio-derived potentials from
4862 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4864 implicit real*8 (a-h,o-z)
4865 include 'DIMENSIONS'
4866 include 'COMMON.LOCAL'
4867 include 'COMMON.GEO'
4868 include 'COMMON.INTERACT'
4869 include 'COMMON.DERIV'
4870 include 'COMMON.VAR'
4871 include 'COMMON.CHAIN'
4872 include 'COMMON.IOUNITS'
4873 include 'COMMON.NAMES'
4874 include 'COMMON.FFIELD'
4875 include 'COMMON.CONTROL'
4876 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4877 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4878 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4879 & sinph1ph2(maxdouble,maxdouble)
4880 logical lprn /.false./, lprn1 /.false./
4882 c write (iout,*) "EBEND ithet_start",ithet_start,
4883 c & " ithet_end",ithet_end
4884 do i=ithet_start,ithet_end
4885 if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4886 &(itype(i).eq.ntyp1)) cycle
4890 theti2=0.5d0*theta(i)
4891 ityp2=ithetyp(itype(i-1))
4893 coskt(k)=dcos(k*theti2)
4894 sinkt(k)=dsin(k*theti2)
4897 if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
4900 if (phii.ne.phii) phii=150.0
4904 ityp1=ithetyp(itype(i-2))
4906 cosph1(k)=dcos(k*phii)
4907 sinph1(k)=dsin(k*phii)
4911 ityp1=ithetyp(itype(i-2))
4917 if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
4920 if (phii1.ne.phii1) phii1=150.0
4925 ityp3=ithetyp(itype(i))
4927 cosph2(k)=dcos(k*phii1)
4928 sinph2(k)=dsin(k*phii1)
4932 ityp3=ithetyp(itype(i))
4938 ethetai=aa0thet(ityp1,ityp2,ityp3)
4941 ccl=cosph1(l)*cosph2(k-l)
4942 ssl=sinph1(l)*sinph2(k-l)
4943 scl=sinph1(l)*cosph2(k-l)
4944 csl=cosph1(l)*sinph2(k-l)
4945 cosph1ph2(l,k)=ccl-ssl
4946 cosph1ph2(k,l)=ccl+ssl
4947 sinph1ph2(l,k)=scl+csl
4948 sinph1ph2(k,l)=scl-csl
4952 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4953 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4954 write (iout,*) "coskt and sinkt"
4956 write (iout,*) k,coskt(k),sinkt(k)
4960 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4961 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4964 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4965 & " ethetai",ethetai
4968 write (iout,*) "cosph and sinph"
4970 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4972 write (iout,*) "cosph1ph2 and sinph2ph2"
4975 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4976 & sinph1ph2(l,k),sinph1ph2(k,l)
4979 write(iout,*) "ethetai",ethetai
4983 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4984 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4985 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4986 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4987 ethetai=ethetai+sinkt(m)*aux
4988 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4989 dephii=dephii+k*sinkt(m)*(
4990 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4991 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4992 dephii1=dephii1+k*sinkt(m)*(
4993 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4994 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4996 & write (iout,*) "m",m," k",k," bbthet",
4997 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4998 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4999 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
5000 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5004 & write(iout,*) "ethetai",ethetai
5008 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5009 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
5010 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5011 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
5012 ethetai=ethetai+sinkt(m)*aux
5013 dethetai=dethetai+0.5d0*m*coskt(m)*aux
5014 dephii=dephii+l*sinkt(m)*(
5015 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
5016 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5017 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5018 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5019 dephii1=dephii1+(k-l)*sinkt(m)*(
5020 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5021 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5022 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
5023 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5025 write (iout,*) "m",m," k",k," l",l," ffthet",
5026 & ffthet(l,k,m,ityp1,ityp2,ityp3),
5027 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
5028 & ggthet(l,k,m,ityp1,ityp2,ityp3),
5029 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5030 write (iout,*) cosph1ph2(l,k)*sinkt(m),
5031 & cosph1ph2(k,l)*sinkt(m),
5032 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
5039 if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
5040 & 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
5041 & phii1*rad2deg,ethetai
5043 etheta=etheta+ethetai
5044 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
5045 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
5046 gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
5052 c-----------------------------------------------------------------------------
5053 subroutine esc(escloc)
5054 C Calculate the local energy of a side chain and its derivatives in the
5055 C corresponding virtual-bond valence angles THETA and the spherical angles
5057 implicit real*8 (a-h,o-z)
5058 include 'DIMENSIONS'
5059 include 'COMMON.GEO'
5060 include 'COMMON.LOCAL'
5061 include 'COMMON.VAR'
5062 include 'COMMON.INTERACT'
5063 include 'COMMON.DERIV'
5064 include 'COMMON.CHAIN'
5065 include 'COMMON.IOUNITS'
5066 include 'COMMON.NAMES'
5067 include 'COMMON.FFIELD'
5068 include 'COMMON.CONTROL'
5069 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
5070 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
5071 common /sccalc/ time11,time12,time112,theti,it,nlobit
5074 c write (iout,'(a)') 'ESC'
5075 do i=loc_start,loc_end
5077 if (it.eq.10) goto 1
5079 c print *,'i=',i,' it=',it,' nlobit=',nlobit
5080 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
5081 theti=theta(i+1)-pipol
5086 if (x(2).gt.pi-delta) then
5090 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5092 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5093 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
5095 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5096 & ddersc0(1),dersc(1))
5097 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
5098 & ddersc0(3),dersc(3))
5100 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5102 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5103 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5104 & dersc0(2),esclocbi,dersc02)
5105 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5107 call splinthet(x(2),0.5d0*delta,ss,ssd)
5112 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5114 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5115 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5117 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5119 c write (iout,*) escloci
5120 else if (x(2).lt.delta) then
5124 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5126 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5127 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5129 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5130 & ddersc0(1),dersc(1))
5131 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5132 & ddersc0(3),dersc(3))
5134 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5136 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5137 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5138 & dersc0(2),esclocbi,dersc02)
5139 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5144 call splinthet(x(2),0.5d0*delta,ss,ssd)
5146 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5148 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5149 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5151 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5152 c write (iout,*) escloci
5154 call enesc(x,escloci,dersc,ddummy,.false.)
5157 escloc=escloc+escloci
5158 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5159 & 'escloc',i,escloci
5160 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5162 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5164 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5165 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5170 C---------------------------------------------------------------------------
5171 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5172 implicit real*8 (a-h,o-z)
5173 include 'DIMENSIONS'
5174 include 'COMMON.GEO'
5175 include 'COMMON.LOCAL'
5176 include 'COMMON.IOUNITS'
5177 common /sccalc/ time11,time12,time112,theti,it,nlobit
5178 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5179 double precision contr(maxlob,-1:1)
5181 c write (iout,*) 'it=',it,' nlobit=',nlobit
5185 if (mixed) ddersc(j)=0.0d0
5189 C Because of periodicity of the dependence of the SC energy in omega we have
5190 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5191 C To avoid underflows, first compute & store the exponents.
5199 z(k)=x(k)-censc(k,j,it)
5204 Axk=Axk+gaussc(l,k,j,it)*z(l)
5210 expfac=expfac+Ax(k,j,iii)*z(k)
5218 C As in the case of ebend, we want to avoid underflows in exponentiation and
5219 C subsequent NaNs and INFs in energy calculation.
5220 C Find the largest exponent
5224 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5228 cd print *,'it=',it,' emin=',emin
5230 C Compute the contribution to SC energy and derivatives
5235 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5236 if(adexp.ne.adexp) adexp=1.0
5239 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5241 cd print *,'j=',j,' expfac=',expfac
5242 escloc_i=escloc_i+expfac
5244 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5248 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5249 & +gaussc(k,2,j,it))*expfac
5256 dersc(1)=dersc(1)/cos(theti)**2
5257 ddersc(1)=ddersc(1)/cos(theti)**2
5260 escloci=-(dlog(escloc_i)-emin)
5262 dersc(j)=dersc(j)/escloc_i
5266 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5271 C------------------------------------------------------------------------------
5272 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5273 implicit real*8 (a-h,o-z)
5274 include 'DIMENSIONS'
5275 include 'COMMON.GEO'
5276 include 'COMMON.LOCAL'
5277 include 'COMMON.IOUNITS'
5278 common /sccalc/ time11,time12,time112,theti,it,nlobit
5279 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5280 double precision contr(maxlob)
5291 z(k)=x(k)-censc(k,j,it)
5297 Axk=Axk+gaussc(l,k,j,it)*z(l)
5303 expfac=expfac+Ax(k,j)*z(k)
5308 C As in the case of ebend, we want to avoid underflows in exponentiation and
5309 C subsequent NaNs and INFs in energy calculation.
5310 C Find the largest exponent
5313 if (emin.gt.contr(j)) emin=contr(j)
5317 C Compute the contribution to SC energy and derivatives
5321 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5322 escloc_i=escloc_i+expfac
5324 dersc(k)=dersc(k)+Ax(k,j)*expfac
5326 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5327 & +gaussc(1,2,j,it))*expfac
5331 dersc(1)=dersc(1)/cos(theti)**2
5332 dersc12=dersc12/cos(theti)**2
5333 escloci=-(dlog(escloc_i)-emin)
5335 dersc(j)=dersc(j)/escloc_i
5337 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5341 c----------------------------------------------------------------------------------
5342 subroutine esc(escloc)
5343 C Calculate the local energy of a side chain and its derivatives in the
5344 C corresponding virtual-bond valence angles THETA and the spherical angles
5345 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5346 C added by Urszula Kozlowska. 07/11/2007
5348 implicit real*8 (a-h,o-z)
5349 include 'DIMENSIONS'
5350 include 'COMMON.GEO'
5351 include 'COMMON.LOCAL'
5352 include 'COMMON.VAR'
5353 include 'COMMON.SCROT'
5354 include 'COMMON.INTERACT'
5355 include 'COMMON.DERIV'
5356 include 'COMMON.CHAIN'
5357 include 'COMMON.IOUNITS'
5358 include 'COMMON.NAMES'
5359 include 'COMMON.FFIELD'
5360 include 'COMMON.CONTROL'
5361 include 'COMMON.VECTORS'
5362 double precision x_prime(3),y_prime(3),z_prime(3)
5363 & , sumene,dsc_i,dp2_i,x(65),
5364 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5365 & de_dxx,de_dyy,de_dzz,de_dt
5366 double precision s1_t,s1_6_t,s2_t,s2_6_t
5368 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5369 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5370 & dt_dCi(3),dt_dCi1(3)
5371 common /sccalc/ time11,time12,time112,theti,it,nlobit
5374 c write(iout,*) "ESC: loc_start",loc_start," loc_end",loc_end
5375 do i=loc_start,loc_end
5376 costtab(i+1) =dcos(theta(i+1))
5377 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5378 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5379 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5380 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5381 cosfac=dsqrt(cosfac2)
5382 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5383 sinfac=dsqrt(sinfac2)
5385 if (it.eq.10) goto 1
5387 C Compute the axes of tghe local cartesian coordinates system; store in
5388 c x_prime, y_prime and z_prime
5395 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5396 C & dc_norm(3,i+nres)
5398 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5399 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5402 z_prime(j) = -uz(j,i-1)
5405 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5406 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5407 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5408 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5409 c & " xy",scalar(x_prime(1),y_prime(1)),
5410 c & " xz",scalar(x_prime(1),z_prime(1)),
5411 c & " yy",scalar(y_prime(1),y_prime(1)),
5412 c & " yz",scalar(y_prime(1),z_prime(1)),
5413 c & " zz",scalar(z_prime(1),z_prime(1))
5415 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5416 C to local coordinate system. Store in xx, yy, zz.
5422 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5423 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5424 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5431 C Compute the energy of the ith side cbain
5433 c write (2,*) "xx",xx," yy",yy," zz",zz
5436 x(j) = sc_parmin(j,it)
5439 Cc diagnostics - remove later
5441 yy1 = dsin(alph(2))*dcos(omeg(2))
5442 zz1 = -dsin(alph(2))*dsin(omeg(2))
5443 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5444 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5446 C," --- ", xx_w,yy_w,zz_w
5449 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5450 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5452 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5453 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5455 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5456 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5457 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5458 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5459 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5461 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5462 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5463 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5464 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5465 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5467 dsc_i = 0.743d0+x(61)
5469 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5470 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5471 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5472 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5473 s1=(1+x(63))/(0.1d0 + dscp1)
5474 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5475 s2=(1+x(65))/(0.1d0 + dscp2)
5476 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5477 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5478 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5479 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5481 c & dscp1,dscp2,sumene
5482 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5483 escloc = escloc + sumene
5484 c write (2,*) "i",i," escloc",sumene,escloc
5487 C This section to check the numerical derivatives of the energy of ith side
5488 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5489 C #define DEBUG in the code to turn it on.
5491 write (2,*) "sumene =",sumene
5495 write (2,*) xx,yy,zz
5496 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5497 de_dxx_num=(sumenep-sumene)/aincr
5499 write (2,*) "xx+ sumene from enesc=",sumenep
5502 write (2,*) xx,yy,zz
5503 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5504 de_dyy_num=(sumenep-sumene)/aincr
5506 write (2,*) "yy+ sumene from enesc=",sumenep
5509 write (2,*) xx,yy,zz
5510 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5511 de_dzz_num=(sumenep-sumene)/aincr
5513 write (2,*) "zz+ sumene from enesc=",sumenep
5514 costsave=cost2tab(i+1)
5515 sintsave=sint2tab(i+1)
5516 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5517 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5518 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5519 de_dt_num=(sumenep-sumene)/aincr
5520 write (2,*) " t+ sumene from enesc=",sumenep
5521 cost2tab(i+1)=costsave
5522 sint2tab(i+1)=sintsave
5523 C End of diagnostics section.
5526 C Compute the gradient of esc
5528 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5529 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5530 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5531 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5532 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5533 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5534 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5535 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5536 pom1=(sumene3*sint2tab(i+1)+sumene1)
5537 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5538 pom2=(sumene4*cost2tab(i+1)+sumene2)
5539 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5540 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5541 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5542 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5544 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5545 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5546 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5548 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5549 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5550 & +(pom1+pom2)*pom_dx
5552 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5555 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5556 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5557 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5559 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5560 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5561 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5562 & +x(59)*zz**2 +x(60)*xx*zz
5563 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5564 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5565 & +(pom1-pom2)*pom_dy
5567 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5570 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5571 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5572 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5573 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5574 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5575 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5576 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5577 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5579 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5582 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5583 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5584 & +pom1*pom_dt1+pom2*pom_dt2
5586 write(2,*), "de_dt = ", de_dt,de_dt_num
5590 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5591 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5592 cosfac2xx=cosfac2*xx
5593 sinfac2yy=sinfac2*yy
5595 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5597 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5599 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5600 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5601 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5602 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5603 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5604 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5605 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5606 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5607 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5608 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5612 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5613 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5616 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5617 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5618 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5620 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5621 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5625 dXX_Ctab(k,i)=dXX_Ci(k)
5626 dXX_C1tab(k,i)=dXX_Ci1(k)
5627 dYY_Ctab(k,i)=dYY_Ci(k)
5628 dYY_C1tab(k,i)=dYY_Ci1(k)
5629 dZZ_Ctab(k,i)=dZZ_Ci(k)
5630 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5631 dXX_XYZtab(k,i)=dXX_XYZ(k)
5632 dYY_XYZtab(k,i)=dYY_XYZ(k)
5633 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5637 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5638 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5639 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5640 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5641 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5643 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5644 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5645 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5646 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5647 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5648 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5649 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5650 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5652 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5653 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5655 C to check gradient call subroutine check_grad
5661 c------------------------------------------------------------------------------
5662 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5664 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5665 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5666 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5667 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5669 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5670 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5672 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5673 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5674 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5675 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5676 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5678 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5679 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5680 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5681 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5682 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5684 dsc_i = 0.743d0+x(61)
5686 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5687 & *(xx*cost2+yy*sint2))
5688 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5689 & *(xx*cost2-yy*sint2))
5690 s1=(1+x(63))/(0.1d0 + dscp1)
5691 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5692 s2=(1+x(65))/(0.1d0 + dscp2)
5693 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5694 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5695 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5700 c------------------------------------------------------------------------------
5701 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5703 C This procedure calculates two-body contact function g(rij) and its derivative:
5706 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5709 C where x=(rij-r0ij)/delta
5711 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5714 double precision rij,r0ij,eps0ij,fcont,fprimcont
5715 double precision x,x2,x4,delta
5719 if (x.lt.-1.0D0) then
5722 else if (x.le.1.0D0) then
5725 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5726 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5733 c------------------------------------------------------------------------------
5734 subroutine splinthet(theti,delta,ss,ssder)
5735 implicit real*8 (a-h,o-z)
5736 include 'DIMENSIONS'
5737 include 'COMMON.VAR'
5738 include 'COMMON.GEO'
5741 if (theti.gt.pipol) then
5742 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5744 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5749 c------------------------------------------------------------------------------
5750 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5752 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5753 double precision ksi,ksi2,ksi3,a1,a2,a3
5754 a1=fprim0*delta/(f1-f0)
5760 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5761 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5764 c------------------------------------------------------------------------------
5765 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5767 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5768 double precision ksi,ksi2,ksi3,a1,a2,a3
5773 a2=3*(f1x-f0x)-2*fprim0x*delta
5774 a3=fprim0x*delta-2*(f1x-f0x)
5775 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5778 C-----------------------------------------------------------------------------
5780 C-----------------------------------------------------------------------------
5781 subroutine etor(etors,edihcnstr)
5782 implicit real*8 (a-h,o-z)
5783 include 'DIMENSIONS'
5784 include 'COMMON.VAR'
5785 include 'COMMON.GEO'
5786 include 'COMMON.LOCAL'
5787 include 'COMMON.TORSION'
5788 include 'COMMON.INTERACT'
5789 include 'COMMON.DERIV'
5790 include 'COMMON.CHAIN'
5791 include 'COMMON.NAMES'
5792 include 'COMMON.IOUNITS'
5793 include 'COMMON.FFIELD'
5794 include 'COMMON.TORCNSTR'
5795 include 'COMMON.CONTROL'
5797 C Set lprn=.true. for debugging
5801 do i=iphi_start,iphi_end
5803 itori=itortyp(itype(i-2))
5804 itori1=itortyp(itype(i-1))
5807 C Proline-Proline pair is a special case...
5808 if (itori.eq.3 .and. itori1.eq.3) then
5809 if (phii.gt.-dwapi3) then
5811 fac=1.0D0/(1.0D0-cosphi)
5812 etorsi=v1(1,3,3)*fac
5813 etorsi=etorsi+etorsi
5814 etors=etors+etorsi-v1(1,3,3)
5815 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5816 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5819 v1ij=v1(j+1,itori,itori1)
5820 v2ij=v2(j+1,itori,itori1)
5823 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5824 if (energy_dec) etors_ii=etors_ii+
5825 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5826 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5830 v1ij=v1(j,itori,itori1)
5831 v2ij=v2(j,itori,itori1)
5834 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5835 if (energy_dec) etors_ii=etors_ii+
5836 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5837 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5840 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5843 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5844 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5845 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5846 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5847 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5849 ! 6/20/98 - dihedral angle constraints
5852 itori=idih_constr(i)
5855 if (difi.gt.drange(i)) then
5857 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5858 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5859 else if (difi.lt.-drange(i)) then
5861 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5862 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5864 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5865 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5867 ! write (iout,*) 'edihcnstr',edihcnstr
5870 c------------------------------------------------------------------------------
5871 c LICZENIE WIEZOW Z ROWNANIA ENERGII MODELLERA
5872 subroutine e_modeller(ehomology_constr)
5873 ehomology_constr=0.0d0
5874 write (iout,*) "!!!!!UWAGA, JESTEM W DZIWNEJ PETLI, TEST!!!!!"
5877 C !!!!!!!! NIE CZYTANE !!!!!!!!!!!
5879 c------------------------------------------------------------------------------
5880 subroutine etor_d(etors_d)
5884 c----------------------------------------------------------------------------
5886 subroutine etor(etors,edihcnstr)
5887 implicit real*8 (a-h,o-z)
5888 include 'DIMENSIONS'
5889 include 'COMMON.VAR'
5890 include 'COMMON.GEO'
5891 include 'COMMON.LOCAL'
5892 include 'COMMON.TORSION'
5893 include 'COMMON.INTERACT'
5894 include 'COMMON.DERIV'
5895 include 'COMMON.CHAIN'
5896 include 'COMMON.NAMES'
5897 include 'COMMON.IOUNITS'
5898 include 'COMMON.FFIELD'
5899 include 'COMMON.TORCNSTR'
5900 include 'COMMON.CONTROL'
5902 C Set lprn=.true. for debugging
5906 do i=iphi_start,iphi_end
5908 itori=itortyp(itype(i-2))
5909 itori1=itortyp(itype(i-1))
5912 C Regular cosine and sine terms
5913 do j=1,nterm(itori,itori1)
5914 v1ij=v1(j,itori,itori1)
5915 v2ij=v2(j,itori,itori1)
5918 etors=etors+v1ij*cosphi+v2ij*sinphi
5919 if (energy_dec) etors_ii=etors_ii+
5920 & v1ij*cosphi+v2ij*sinphi
5921 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5925 C E = SUM ----------------------------------- - v1
5926 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5928 cosphi=dcos(0.5d0*phii)
5929 sinphi=dsin(0.5d0*phii)
5930 do j=1,nlor(itori,itori1)
5931 vl1ij=vlor1(j,itori,itori1)
5932 vl2ij=vlor2(j,itori,itori1)
5933 vl3ij=vlor3(j,itori,itori1)
5934 pom=vl2ij*cosphi+vl3ij*sinphi
5935 pom1=1.0d0/(pom*pom+1.0d0)
5936 etors=etors+vl1ij*pom1
5937 if (energy_dec) etors_ii=etors_ii+
5940 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5942 C Subtract the constant term
5943 etors=etors-v0(itori,itori1)
5944 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5945 & 'etor',i,etors_ii-v0(itori,itori1)
5947 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5948 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5949 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5950 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5951 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5953 ! 6/20/98 - dihedral angle constraints
5955 c do i=1,ndih_constr
5956 do i=idihconstr_start,idihconstr_end
5957 itori=idih_constr(i)
5959 difi=pinorm(phii-phi0(i))
5960 if (difi.gt.drange(i)) then
5962 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5963 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5964 else if (difi.lt.-drange(i)) then
5966 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5967 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5971 c write (iout,*) "gloci", gloc(i-3,icg)
5972 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5973 cd & rad2deg*phi0(i), rad2deg*drange(i),
5974 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5976 cd write (iout,*) 'edihcnstr',edihcnstr
5979 c----------------------------------------------------------------------------
5980 c MODELLER restraint function
5981 subroutine e_modeller(ehomology_constr)
5982 implicit real*8 (a-h,o-z)
5983 include 'DIMENSIONS'
5985 integer nnn, i, j, k, ki, irec, l
5986 integer katy, odleglosci, test7
5987 real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
5989 real*8 distance(max_template),distancek(max_template),
5990 & min_odl,godl(max_template),dih_diff(max_template)
5993 c FP - 30/10/2014 Temporary specifications for homology restraints
5995 double precision utheta_i,gutheta_i,sum_gtheta,sum_sgtheta,
5997 double precision, dimension (maxres) :: guscdiff,usc_diff
5998 double precision, dimension (max_template) ::
5999 & gtheta,dscdiff,uscdiffk,guscdiff2,guscdiff3,
6003 include 'COMMON.SBRIDGE'
6004 include 'COMMON.CHAIN'
6005 include 'COMMON.GEO'
6006 include 'COMMON.DERIV'
6007 include 'COMMON.LOCAL'
6008 include 'COMMON.INTERACT'
6009 include 'COMMON.VAR'
6010 include 'COMMON.IOUNITS'
6012 include 'COMMON.CONTROL'
6014 c From subroutine Econstr_back
6016 include 'COMMON.NAMES'
6017 include 'COMMON.TIME1'
6022 distancek(i)=9999999.9
6028 c Pseudo-energy and gradient from homology restraints (MODELLER-like
6030 C AL 5/2/14 - Introduce list of restraints
6031 c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
6033 write(iout,*) "------- dist restrs start -------"
6035 do ii = link_start_homo,link_end_homo
6039 c write (iout,*) "dij(",i,j,") =",dij
6040 do k=1,constr_homology
6041 c write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
6042 if(.not.l_homo(k,ii)) cycle
6043 distance(k)=odl(k,ii)-dij
6044 c write (iout,*) "distance(",k,") =",distance(k)
6046 c For Gaussian-type Urestr
6048 distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument
6049 c write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii)
6050 c write (iout,*) "distancek(",k,") =",distancek(k)
6051 c distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
6053 c For Lorentzian-type Urestr
6055 if (waga_dist.lt.0.0d0) then
6056 sigma_odlir(k,ii)=dsqrt(1/sigma_odl(k,ii))
6057 distancek(k)=distance(k)**2/(sigma_odlir(k,ii)*
6058 & (distance(k)**2+sigma_odlir(k,ii)**2))
6062 min_odl=minval(distancek)
6063 c write (iout,* )"min_odl",min_odl
6065 write (iout,*) "ij dij",i,j,dij
6066 write (iout,*) "distance",(distance(k),k=1,constr_homology)
6067 write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
6068 write (iout,* )"min_odl",min_odl
6071 do k=1,constr_homology
6072 c Nie wiem po co to liczycie jeszcze raz!
6073 c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
6074 c & (2*(sigma_odl(i,j,k))**2))
6075 if(.not.l_homo(k,ii)) cycle
6076 if (waga_dist.ge.0.0d0) then
6078 c For Gaussian-type Urestr
6080 godl(k)=dexp(-distancek(k)+min_odl)
6081 odleg2=odleg2+godl(k)
6083 c For Lorentzian-type Urestr
6086 odleg2=odleg2+distancek(k)
6089 ccc write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3,
6090 ccc & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=",
6091 ccc & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1),
6092 ccc & "sigma_odl(i,j,k)=", sigma_odl(i,j,k)
6095 c write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6096 c write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6098 write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6099 write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6101 if (waga_dist.ge.0.0d0) then
6103 c For Gaussian-type Urestr
6105 odleg=odleg-dLOG(odleg2/constr_homology)+min_odl
6107 c For Lorentzian-type Urestr
6110 odleg=odleg+odleg2/constr_homology
6113 c write (iout,*) "odleg",odleg ! sum of -ln-s
6116 c For Gaussian-type Urestr
6118 if (waga_dist.ge.0.0d0) sum_godl=odleg2
6120 do k=1,constr_homology
6121 c godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6122 c & *waga_dist)+min_odl
6123 c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
6125 if(.not.l_homo(k,ii)) cycle
6126 if (waga_dist.ge.0.0d0) then
6127 c For Gaussian-type Urestr
6129 sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd
6131 c For Lorentzian-type Urestr
6134 sgodl=-2*sigma_odlir(k,ii)*(distance(k)/(distance(k)**2+
6135 & sigma_odlir(k,ii)**2)**2)
6137 sum_sgodl=sum_sgodl+sgodl
6139 c sgodl2=sgodl2+sgodl
6140 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1"
6141 c write(iout,*) "constr_homology=",constr_homology
6142 c write(iout,*) i, j, k, "TEST K"
6144 if (waga_dist.ge.0.0d0) then
6146 c For Gaussian-type Urestr
6148 grad_odl3=waga_homology(iset)*waga_dist
6149 & *sum_sgodl/(sum_godl*dij)
6151 c For Lorentzian-type Urestr
6154 c Original grad expr modified by analogy w Gaussian-type Urestr grad
6155 c grad_odl3=-waga_homology(iset)*waga_dist*sum_sgodl
6156 grad_odl3=-waga_homology(iset)*waga_dist*
6157 & sum_sgodl/(constr_homology*dij)
6160 c grad_odl3=sum_sgodl/(sum_godl*dij)
6163 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2"
6164 c write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2),
6165 c & (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6167 ccc write(iout,*) godl, sgodl, grad_odl3
6169 c grad_odl=grad_odl+grad_odl3
6172 ggodl=grad_odl3*(c(jik,i)-c(jik,j))
6173 ccc write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1))
6174 ccc write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl,
6175 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6176 ghpbc(jik,i)=ghpbc(jik,i)+ggodl
6177 ghpbc(jik,j)=ghpbc(jik,j)-ggodl
6178 ccc write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl,
6179 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6180 c if (i.eq.25.and.j.eq.27) then
6181 c write(iout,*) "jik",jik,"i",i,"j",j
6182 c write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl
6183 c write(iout,*) "grad_odl3",grad_odl3
6184 c write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j)
6185 c write(iout,*) "ggodl",ggodl
6186 c write(iout,*) "ghpbc(",jik,i,")",
6187 c & ghpbc(jik,i),"ghpbc(",jik,j,")",
6191 ccc write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=",
6192 ccc & dLOG(odleg2),"-odleg=", -odleg
6194 enddo ! ii-loop for dist
6196 write(iout,*) "------- dist restrs end -------"
6197 c if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or.
6198 c & waga_d.eq.1.0d0) call sum_gradient
6200 c Pseudo-energy and gradient from dihedral-angle restraints from
6201 c homology templates
6202 c write (iout,*) "End of distance loop"
6205 c write (iout,*) idihconstr_start_homo,idihconstr_end_homo
6207 write(iout,*) "------- dih restrs start -------"
6208 do i=idihconstr_start_homo,idihconstr_end_homo
6209 write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg)
6212 do i=idihconstr_start_homo,idihconstr_end_homo
6214 c betai=beta(i,i+1,i+2,i+3)
6216 c write (iout,*) "betai =",betai
6217 do k=1,constr_homology
6218 dih_diff(k)=pinorm(dih(k,i)-betai)
6219 c write (iout,*) "dih_diff(",k,") =",dih_diff(k)
6220 c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
6221 c & -(6.28318-dih_diff(i,k))
6222 c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
6223 c & 6.28318+dih_diff(i,k)
6225 kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
6226 c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
6229 c write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
6232 c write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
6233 c write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
6235 write (iout,*) "i",i," betai",betai," kat2",kat2
6236 write (iout,*) "gdih",(gdih(k),k=1,constr_homology)
6238 if (kat2.le.1.0d-14) cycle
6239 kat=kat-dLOG(kat2/constr_homology)
6240 c write (iout,*) "kat",kat ! sum of -ln-s
6242 ccc write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=",
6243 ccc & dLOG(kat2), "-kat=", -kat
6245 c ----------------------------------------------------------------------
6247 c ----------------------------------------------------------------------
6251 do k=1,constr_homology
6252 sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd
6253 c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
6254 sum_sgdih=sum_sgdih+sgdih
6256 c grad_dih3=sum_sgdih/sum_gdih
6257 grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
6259 c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
6260 ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
6261 ccc & gloc(nphi+i-3,icg)
6262 gloc(i,icg)=gloc(i,icg)+grad_dih3
6264 c write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
6266 ccc write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3,
6267 ccc & gloc(nphi+i-3,icg)
6269 enddo ! i-loop for dih
6271 write(iout,*) "------- dih restrs end -------"
6274 c Pseudo-energy and gradient for theta angle restraints from
6275 c homology templates
6276 c FP 01/15 - inserted from econstr_local_test.F, loop structure
6280 c For constr_homology reference structures (FP)
6282 c Uconst_back_tot=0.0d0
6285 c Econstr_back legacy
6287 c do i=ithet_start,ithet_end
6290 c do i=loc_start,loc_end
6293 duscdiffx(j,i)=0.0d0
6298 c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
6299 c write (iout,*) "waga_theta",waga_theta
6300 if (waga_theta.gt.0.0d0) then
6302 write (iout,*) "usampl",usampl
6303 write(iout,*) "------- theta restrs start -------"
6304 c do i=ithet_start,ithet_end
6305 c write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg)
6308 c write (iout,*) "maxres",maxres,"nres",nres
6310 do i=ithet_start,ithet_end
6313 c ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
6315 c Deviation of theta angles wrt constr_homology ref structures
6317 utheta_i=0.0d0 ! argument of Gaussian for single k
6318 gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6319 c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
6320 c over residues in a fragment
6321 c write (iout,*) "theta(",i,")=",theta(i)
6322 do k=1,constr_homology
6324 c dtheta_i=theta(j)-thetaref(j,iref)
6325 c dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
6326 theta_diff(k)=thetatpl(k,i)-theta(i)
6328 utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
6329 c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
6330 gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
6331 gutheta_i=gutheta_i+dexp(utheta_i) ! Sum of Gaussians (pk)
6332 c Gradient for single Gaussian restraint in subr Econstr_back
6333 c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
6336 c write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps
6337 c write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps
6340 c Gradient for multiple Gaussian restraint
6341 sum_gtheta=gutheta_i
6343 do k=1,constr_homology
6344 c New generalized expr for multiple Gaussian from Econstr_back
6345 sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd
6347 c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
6348 sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
6350 c Final value of gradient using same var as in Econstr_back
6351 gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
6352 & +sum_sgtheta/sum_gtheta*waga_theta
6353 & *waga_homology(iset)
6354 c dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
6355 c & *waga_homology(iset)
6356 c dutheta(i)=sum_sgtheta/sum_gtheta
6358 c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
6359 Eval=Eval-dLOG(gutheta_i/constr_homology)
6360 c write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps
6361 c write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s
6362 c Uconst_back=Uconst_back+utheta(i)
6363 enddo ! (i-loop for theta)
6365 write(iout,*) "------- theta restrs end -------"
6369 c Deviation of local SC geometry
6371 c Separation of two i-loops (instructed by AL - 11/3/2014)
6373 c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
6374 c write (iout,*) "waga_d",waga_d
6377 write(iout,*) "------- SC restrs start -------"
6378 write (iout,*) "Initial duscdiff,duscdiffx"
6379 do i=loc_start,loc_end
6380 write (iout,*) i,(duscdiff(jik,i),jik=1,3),
6381 & (duscdiffx(jik,i),jik=1,3)
6384 do i=loc_start,loc_end
6385 usc_diff_i=0.0d0 ! argument of Gaussian for single k
6386 guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6387 c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
6388 c write(iout,*) "xxtab, yytab, zztab"
6389 c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
6390 do k=1,constr_homology
6392 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6393 c Original sign inverted for calc of gradients (s. Econstr_back)
6394 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6395 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6396 c write(iout,*) "dxx, dyy, dzz"
6397 c write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6399 usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d rmvd from Gaussian argument
6400 c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
6401 c uscdiffk(k)=usc_diff(i)
6402 guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
6403 guscdiff(i)=guscdiff(i)+dexp(usc_diff_i) !Sum of Gaussians (pk)
6404 c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
6405 c & xxref(j),yyref(j),zzref(j)
6410 c Generalized expression for multiple Gaussian acc to that for a single
6411 c Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014)
6413 c Original implementation
6414 c sum_guscdiff=guscdiff(i)
6416 c sum_sguscdiff=0.0d0
6417 c do k=1,constr_homology
6418 c sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d?
6419 c sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff
6420 c sum_sguscdiff=sum_sguscdiff+sguscdiff
6423 c Implementation of new expressions for gradient (Jan. 2015)
6425 c grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !?
6426 do k=1,constr_homology
6428 c New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong
6429 c before. Now the drivatives should be correct
6431 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6432 c Original sign inverted for calc of gradients (s. Econstr_back)
6433 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6434 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6436 c New implementation
6438 sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong!
6439 & sigma_d(k,i) ! for the grad wrt r'
6440 c sum_sguscdiff=sum_sguscdiff+sum_guscdiff
6443 c New implementation
6444 sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
6446 duscdiff(jik,i-1)=duscdiff(jik,i-1)+
6447 & sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
6448 & dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i)
6449 duscdiff(jik,i)=duscdiff(jik,i)+
6450 & sum_guscdiff*(dXX_Ctab(jik,i)*dxx+
6451 & dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i)
6452 duscdiffx(jik,i)=duscdiffx(jik,i)+
6453 & sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+
6454 & dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i)
6457 write(iout,*) "jik",jik,"i",i
6458 write(iout,*) "dxx, dyy, dzz"
6459 write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6460 write(iout,*) "guscdiff2(",k,")",guscdiff2(k)
6461 c write(iout,*) "sum_sguscdiff",sum_sguscdiff
6462 cc write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i)
6463 c write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i)
6464 c write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i)
6465 c write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i)
6466 c write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i)
6467 c write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i)
6468 c write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i)
6469 c write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i)
6470 c write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i)
6471 c write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1)
6472 c write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i)
6473 c write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i)
6479 c uscdiff(i)=-dLOG(guscdiff(i)/(ii-1)) ! Weighting by (ii-1) required?
6480 c usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ?
6482 c write (iout,*) i," uscdiff",uscdiff(i)
6484 c Put together deviations from local geometry
6486 c Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
6487 c & wfrag_back(3,i,iset)*uscdiff(i)
6488 Erot=Erot-dLOG(guscdiff(i)/constr_homology)
6489 c write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps
6490 c write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s
6491 c Uconst_back=Uconst_back+usc_diff(i)
6493 c Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?)
6495 c New implment: multiplied by sum_sguscdiff
6498 enddo ! (i-loop for dscdiff)
6503 write(iout,*) "------- SC restrs end -------"
6504 write (iout,*) "------ After SC loop in e_modeller ------"
6505 do i=loc_start,loc_end
6506 write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
6507 write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
6509 if (waga_theta.eq.1.0d0) then
6510 write (iout,*) "in e_modeller after SC restr end: dutheta"
6511 do i=ithet_start,ithet_end
6512 write (iout,*) i,dutheta(i)
6515 if (waga_d.eq.1.0d0) then
6516 write (iout,*) "e_modeller after SC loop: duscdiff/x"
6518 write (iout,*) i,(duscdiff(j,i),j=1,3)
6519 write (iout,*) i,(duscdiffx(j,i),j=1,3)
6524 c Total energy from homology restraints
6526 write (iout,*) "odleg",odleg," kat",kat
6529 c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
6531 c ehomology_constr=odleg+kat
6533 c For Lorentzian-type Urestr
6536 if (waga_dist.ge.0.0d0) then
6538 c For Gaussian-type Urestr
6540 ehomology_constr=(waga_dist*odleg+waga_angle*kat+
6541 & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6542 c write (iout,*) "ehomology_constr=",ehomology_constr
6545 c For Lorentzian-type Urestr
6547 ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
6548 & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6549 c write (iout,*) "ehomology_constr=",ehomology_constr
6552 write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
6553 & "Eval",waga_theta,eval,
6554 & "Erot",waga_d,Erot
6555 write (iout,*) "ehomology_constr",ehomology_constr
6561 748 format(a8,f12.3,a6,f12.3,a7,f12.3)
6562 747 format(a12,i4,i4,i4,f8.3,f8.3)
6563 746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3)
6564 778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3)
6565 779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X,
6566 & f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3)
6569 c------------------------------------------------------------------------------
6570 subroutine etor_d(etors_d)
6571 C 6/23/01 Compute double torsional energy
6572 implicit real*8 (a-h,o-z)
6573 include 'DIMENSIONS'
6574 include 'COMMON.VAR'
6575 include 'COMMON.GEO'
6576 include 'COMMON.LOCAL'
6577 include 'COMMON.TORSION'
6578 include 'COMMON.INTERACT'
6579 include 'COMMON.DERIV'
6580 include 'COMMON.CHAIN'
6581 include 'COMMON.NAMES'
6582 include 'COMMON.IOUNITS'
6583 include 'COMMON.FFIELD'
6584 include 'COMMON.TORCNSTR'
6585 include 'COMMON.CONTROL'
6587 C Set lprn=.true. for debugging
6591 do i=iphid_start,iphid_end
6593 itori=itortyp(itype(i-2))
6594 itori1=itortyp(itype(i-1))
6595 itori2=itortyp(itype(i))
6600 do j=1,ntermd_1(itori,itori1,itori2)
6601 v1cij=v1c(1,j,itori,itori1,itori2)
6602 v1sij=v1s(1,j,itori,itori1,itori2)
6603 v2cij=v1c(2,j,itori,itori1,itori2)
6604 v2sij=v1s(2,j,itori,itori1,itori2)
6605 cosphi1=dcos(j*phii)
6606 sinphi1=dsin(j*phii)
6607 cosphi2=dcos(j*phii1)
6608 sinphi2=dsin(j*phii1)
6609 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
6610 & v2cij*cosphi2+v2sij*sinphi2
6611 if (energy_dec) etors_d_ii=etors_d_ii+
6612 & v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
6613 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
6614 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
6616 do k=2,ntermd_2(itori,itori1,itori2)
6618 v1cdij = v2c(k,l,itori,itori1,itori2)
6619 v2cdij = v2c(l,k,itori,itori1,itori2)
6620 v1sdij = v2s(k,l,itori,itori1,itori2)
6621 v2sdij = v2s(l,k,itori,itori1,itori2)
6622 cosphi1p2=dcos(l*phii+(k-l)*phii1)
6623 cosphi1m2=dcos(l*phii-(k-l)*phii1)
6624 sinphi1p2=dsin(l*phii+(k-l)*phii1)
6625 sinphi1m2=dsin(l*phii-(k-l)*phii1)
6626 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6627 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
6628 if (energy_dec) etors_d_ii=etors_d_ii+
6629 & v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6630 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
6631 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
6632 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
6633 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
6634 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
6637 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
6638 & 'etor_d',i,etors_d_ii
6639 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
6640 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
6641 c write (iout,*) "gloci", gloc(i-3,icg)
6646 c------------------------------------------------------------------------------
6647 subroutine eback_sc_corr(esccor)
6648 c 7/21/2007 Correlations between the backbone-local and side-chain-local
6649 c conformational states; temporarily implemented as differences
6650 c between UNRES torsional potentials (dependent on three types of
6651 c residues) and the torsional potentials dependent on all 20 types
6652 c of residues computed from AM1 energy surfaces of terminally-blocked
6653 c amino-acid residues.
6654 implicit real*8 (a-h,o-z)
6655 include 'DIMENSIONS'
6656 include 'COMMON.VAR'
6657 include 'COMMON.GEO'
6658 include 'COMMON.LOCAL'
6659 include 'COMMON.TORSION'
6660 include 'COMMON.SCCOR'
6661 include 'COMMON.INTERACT'
6662 include 'COMMON.DERIV'
6663 include 'COMMON.CHAIN'
6664 include 'COMMON.NAMES'
6665 include 'COMMON.IOUNITS'
6666 include 'COMMON.FFIELD'
6667 include 'COMMON.CONTROL'
6669 C Set lprn=.true. for debugging
6672 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
6674 do i=itau_start,itau_end
6676 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
6677 isccori=isccortyp(itype(i-2))
6678 isccori1=isccortyp(itype(i-1))
6680 cccc Added 9 May 2012
6681 cc Tauangle is torsional engle depending on the value of first digit
6682 c(see comment below)
6683 cc Omicron is flat angle depending on the value of first digit
6684 c(see comment below)
6687 do intertyp=1,3 !intertyp
6688 cc Added 09 May 2012 (Adasko)
6689 cc Intertyp means interaction type of backbone mainchain correlation:
6690 c 1 = SC...Ca...Ca...Ca
6691 c 2 = Ca...Ca...Ca...SC
6692 c 3 = SC...Ca...Ca...SCi
6694 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
6695 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
6696 & (itype(i-1).eq.21)))
6697 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
6698 & .or.(itype(i-2).eq.21)))
6699 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6700 & (itype(i-1).eq.21)))) cycle
6701 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
6702 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
6704 do j=1,nterm_sccor(isccori,isccori1)
6705 v1ij=v1sccor(j,intertyp,isccori,isccori1)
6706 v2ij=v2sccor(j,intertyp,isccori,isccori1)
6707 cosphi=dcos(j*tauangle(intertyp,i))
6708 sinphi=dsin(j*tauangle(intertyp,i))
6709 esccor=esccor+v1ij*cosphi+v2ij*sinphi
6710 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6712 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6713 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6714 c &gloc_sc(intertyp,i-3,icg)
6716 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6717 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6718 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
6719 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6720 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6724 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6728 c----------------------------------------------------------------------------
6729 subroutine multibody(ecorr)
6730 C This subroutine calculates multi-body contributions to energy following
6731 C the idea of Skolnick et al. If side chains I and J make a contact and
6732 C at the same time side chains I+1 and J+1 make a contact, an extra
6733 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6734 implicit real*8 (a-h,o-z)
6735 include 'DIMENSIONS'
6736 include 'COMMON.IOUNITS'
6737 include 'COMMON.DERIV'
6738 include 'COMMON.INTERACT'
6739 include 'COMMON.CONTACTS'
6740 double precision gx(3),gx1(3)
6743 C Set lprn=.true. for debugging
6747 write (iout,'(a)') 'Contact function values:'
6749 write (iout,'(i2,20(1x,i2,f10.5))')
6750 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6765 num_conti=num_cont(i)
6766 num_conti1=num_cont(i1)
6771 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6772 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6773 cd & ' ishift=',ishift
6774 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6775 C The system gains extra energy.
6776 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6777 endif ! j1==j+-ishift
6786 c------------------------------------------------------------------------------
6787 double precision function esccorr(i,j,k,l,jj,kk)
6788 implicit real*8 (a-h,o-z)
6789 include 'DIMENSIONS'
6790 include 'COMMON.IOUNITS'
6791 include 'COMMON.DERIV'
6792 include 'COMMON.INTERACT'
6793 include 'COMMON.CONTACTS'
6794 double precision gx(3),gx1(3)
6799 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6800 C Calculate the multi-body contribution to energy.
6801 C Calculate multi-body contributions to the gradient.
6802 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6803 cd & k,l,(gacont(m,kk,k),m=1,3)
6805 gx(m) =ekl*gacont(m,jj,i)
6806 gx1(m)=eij*gacont(m,kk,k)
6807 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6808 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6809 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6810 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6814 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6819 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6825 c------------------------------------------------------------------------------
6826 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6827 C This subroutine calculates multi-body contributions to hydrogen-bonding
6828 implicit real*8 (a-h,o-z)
6829 include 'DIMENSIONS'
6830 include 'COMMON.IOUNITS'
6833 parameter (max_cont=maxconts)
6834 parameter (max_dim=26)
6835 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6836 double precision zapas(max_dim,maxconts,max_fg_procs),
6837 & zapas_recv(max_dim,maxconts,max_fg_procs)
6838 common /przechowalnia/ zapas
6839 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6840 & status_array(MPI_STATUS_SIZE,maxconts*2)
6842 include 'COMMON.SETUP'
6843 include 'COMMON.FFIELD'
6844 include 'COMMON.DERIV'
6845 include 'COMMON.INTERACT'
6846 include 'COMMON.CONTACTS'
6847 include 'COMMON.CONTROL'
6848 include 'COMMON.LOCAL'
6849 double precision gx(3),gx1(3),time00
6852 C Set lprn=.true. for debugging
6857 if (nfgtasks.le.1) goto 30
6859 write (iout,'(a)') 'Contact function values before RECEIVE:'
6861 write (iout,'(2i3,50(1x,i2,f5.2))')
6862 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6863 & j=1,num_cont_hb(i))
6867 do i=1,ntask_cont_from
6870 do i=1,ntask_cont_to
6873 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6875 C Make the list of contacts to send to send to other procesors
6876 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6878 do i=iturn3_start,iturn3_end
6879 c write (iout,*) "make contact list turn3",i," num_cont",
6881 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6883 do i=iturn4_start,iturn4_end
6884 c write (iout,*) "make contact list turn4",i," num_cont",
6886 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6890 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6892 do j=1,num_cont_hb(i)
6895 iproc=iint_sent_local(k,jjc,ii)
6896 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6897 if (iproc.gt.0) then
6898 ncont_sent(iproc)=ncont_sent(iproc)+1
6899 nn=ncont_sent(iproc)
6901 zapas(2,nn,iproc)=jjc
6902 zapas(3,nn,iproc)=facont_hb(j,i)
6903 zapas(4,nn,iproc)=ees0p(j,i)
6904 zapas(5,nn,iproc)=ees0m(j,i)
6905 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6906 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6907 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6908 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6909 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6910 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6911 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6912 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6913 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6914 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6915 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6916 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6917 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6918 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6919 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6920 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6921 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6922 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6923 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6924 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6925 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6932 & "Numbers of contacts to be sent to other processors",
6933 & (ncont_sent(i),i=1,ntask_cont_to)
6934 write (iout,*) "Contacts sent"
6935 do ii=1,ntask_cont_to
6937 iproc=itask_cont_to(ii)
6938 write (iout,*) nn," contacts to processor",iproc,
6939 & " of CONT_TO_COMM group"
6941 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6949 CorrelID1=nfgtasks+fg_rank+1
6951 C Receive the numbers of needed contacts from other processors
6952 do ii=1,ntask_cont_from
6953 iproc=itask_cont_from(ii)
6955 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6956 & FG_COMM,req(ireq),IERR)
6958 c write (iout,*) "IRECV ended"
6960 C Send the number of contacts needed by other processors
6961 do ii=1,ntask_cont_to
6962 iproc=itask_cont_to(ii)
6964 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6965 & FG_COMM,req(ireq),IERR)
6967 c write (iout,*) "ISEND ended"
6968 c write (iout,*) "number of requests (nn)",ireq
6971 & call MPI_Waitall(ireq,req,status_array,ierr)
6973 c & "Numbers of contacts to be received from other processors",
6974 c & (ncont_recv(i),i=1,ntask_cont_from)
6978 do ii=1,ntask_cont_from
6979 iproc=itask_cont_from(ii)
6981 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6982 c & " of CONT_TO_COMM group"
6986 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6987 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6988 c write (iout,*) "ireq,req",ireq,req(ireq)
6991 C Send the contacts to processors that need them
6992 do ii=1,ntask_cont_to
6993 iproc=itask_cont_to(ii)
6995 c write (iout,*) nn," contacts to processor",iproc,
6996 c & " of CONT_TO_COMM group"
6999 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7000 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7001 c write (iout,*) "ireq,req",ireq,req(ireq)
7003 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7007 c write (iout,*) "number of requests (contacts)",ireq
7008 c write (iout,*) "req",(req(i),i=1,4)
7011 & call MPI_Waitall(ireq,req,status_array,ierr)
7012 do iii=1,ntask_cont_from
7013 iproc=itask_cont_from(iii)
7016 write (iout,*) "Received",nn," contacts from processor",iproc,
7017 & " of CONT_FROM_COMM group"
7020 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
7025 ii=zapas_recv(1,i,iii)
7026 c Flag the received contacts to prevent double-counting
7027 jj=-zapas_recv(2,i,iii)
7028 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7030 nnn=num_cont_hb(ii)+1
7033 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
7034 ees0p(nnn,ii)=zapas_recv(4,i,iii)
7035 ees0m(nnn,ii)=zapas_recv(5,i,iii)
7036 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
7037 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
7038 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
7039 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
7040 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
7041 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
7042 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
7043 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
7044 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
7045 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
7046 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
7047 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
7048 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
7049 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
7050 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
7051 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
7052 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
7053 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
7054 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
7055 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
7056 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
7061 write (iout,'(a)') 'Contact function values after receive:'
7063 write (iout,'(2i3,50(1x,i3,f5.2))')
7064 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7065 & j=1,num_cont_hb(i))
7072 write (iout,'(a)') 'Contact function values:'
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))
7080 C Remove the loop below after debugging !!!
7087 C Calculate the local-electrostatic correlation terms
7088 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
7090 num_conti=num_cont_hb(i)
7091 num_conti1=num_cont_hb(i+1)
7098 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7099 c & ' jj=',jj,' kk=',kk
7100 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7101 & .or. j.lt.0 .and. j1.gt.0) .and.
7102 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7103 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7104 C The system gains extra energy.
7105 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
7106 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
7107 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
7109 else if (j1.eq.j) then
7110 C Contacts I-J and I-(J+1) occur simultaneously.
7111 C The system loses extra energy.
7112 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
7117 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7118 c & ' jj=',jj,' kk=',kk
7120 C Contacts I-J and (I+1)-J occur simultaneously.
7121 C The system loses extra energy.
7122 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
7129 c------------------------------------------------------------------------------
7130 subroutine add_hb_contact(ii,jj,itask)
7131 implicit real*8 (a-h,o-z)
7132 include "DIMENSIONS"
7133 include "COMMON.IOUNITS"
7136 parameter (max_cont=maxconts)
7137 parameter (max_dim=26)
7138 include "COMMON.CONTACTS"
7139 double precision zapas(max_dim,maxconts,max_fg_procs),
7140 & zapas_recv(max_dim,maxconts,max_fg_procs)
7141 common /przechowalnia/ zapas
7142 integer i,j,ii,jj,iproc,itask(4),nn
7143 c write (iout,*) "itask",itask
7146 if (iproc.gt.0) then
7147 do j=1,num_cont_hb(ii)
7149 c write (iout,*) "i",ii," j",jj," jjc",jjc
7151 ncont_sent(iproc)=ncont_sent(iproc)+1
7152 nn=ncont_sent(iproc)
7153 zapas(1,nn,iproc)=ii
7154 zapas(2,nn,iproc)=jjc
7155 zapas(3,nn,iproc)=facont_hb(j,ii)
7156 zapas(4,nn,iproc)=ees0p(j,ii)
7157 zapas(5,nn,iproc)=ees0m(j,ii)
7158 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
7159 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
7160 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
7161 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
7162 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
7163 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
7164 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
7165 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
7166 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
7167 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
7168 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
7169 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
7170 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
7171 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
7172 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
7173 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
7174 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
7175 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
7176 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
7177 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
7178 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
7186 c------------------------------------------------------------------------------
7187 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
7189 C This subroutine calculates multi-body contributions to hydrogen-bonding
7190 implicit real*8 (a-h,o-z)
7191 include 'DIMENSIONS'
7192 include 'COMMON.IOUNITS'
7195 parameter (max_cont=maxconts)
7196 parameter (max_dim=70)
7197 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
7198 double precision zapas(max_dim,maxconts,max_fg_procs),
7199 & zapas_recv(max_dim,maxconts,max_fg_procs)
7200 common /przechowalnia/ zapas
7201 integer status(MPI_STATUS_SIZE),req(maxconts*2),
7202 & status_array(MPI_STATUS_SIZE,maxconts*2)
7204 include 'COMMON.SETUP'
7205 include 'COMMON.FFIELD'
7206 include 'COMMON.DERIV'
7207 include 'COMMON.LOCAL'
7208 include 'COMMON.INTERACT'
7209 include 'COMMON.CONTACTS'
7210 include 'COMMON.CHAIN'
7211 include 'COMMON.CONTROL'
7212 double precision gx(3),gx1(3)
7213 integer num_cont_hb_old(maxres)
7215 double precision eello4,eello5,eelo6,eello_turn6
7216 external eello4,eello5,eello6,eello_turn6
7217 C Set lprn=.true. for debugging
7222 num_cont_hb_old(i)=num_cont_hb(i)
7226 if (nfgtasks.le.1) goto 30
7228 write (iout,'(a)') 'Contact function values before RECEIVE:'
7230 write (iout,'(2i3,50(1x,i2,f5.2))')
7231 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7232 & j=1,num_cont_hb(i))
7236 do i=1,ntask_cont_from
7239 do i=1,ntask_cont_to
7242 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
7244 C Make the list of contacts to send to send to other procesors
7245 do i=iturn3_start,iturn3_end
7246 c write (iout,*) "make contact list turn3",i," num_cont",
7248 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
7250 do i=iturn4_start,iturn4_end
7251 c write (iout,*) "make contact list turn4",i," num_cont",
7253 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
7257 c write (iout,*) "make contact list longrange",i,ii," num_cont",
7259 do j=1,num_cont_hb(i)
7262 iproc=iint_sent_local(k,jjc,ii)
7263 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
7264 if (iproc.ne.0) then
7265 ncont_sent(iproc)=ncont_sent(iproc)+1
7266 nn=ncont_sent(iproc)
7268 zapas(2,nn,iproc)=jjc
7269 zapas(3,nn,iproc)=d_cont(j,i)
7273 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
7278 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
7286 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
7297 & "Numbers of contacts to be sent to other processors",
7298 & (ncont_sent(i),i=1,ntask_cont_to)
7299 write (iout,*) "Contacts sent"
7300 do ii=1,ntask_cont_to
7302 iproc=itask_cont_to(ii)
7303 write (iout,*) nn," contacts to processor",iproc,
7304 & " of CONT_TO_COMM group"
7306 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
7314 CorrelID1=nfgtasks+fg_rank+1
7316 C Receive the numbers of needed contacts from other processors
7317 do ii=1,ntask_cont_from
7318 iproc=itask_cont_from(ii)
7320 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
7321 & FG_COMM,req(ireq),IERR)
7323 c write (iout,*) "IRECV ended"
7325 C Send the number of contacts needed by other processors
7326 do ii=1,ntask_cont_to
7327 iproc=itask_cont_to(ii)
7329 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
7330 & FG_COMM,req(ireq),IERR)
7332 c write (iout,*) "ISEND ended"
7333 c write (iout,*) "number of requests (nn)",ireq
7336 & call MPI_Waitall(ireq,req,status_array,ierr)
7338 c & "Numbers of contacts to be received from other processors",
7339 c & (ncont_recv(i),i=1,ntask_cont_from)
7343 do ii=1,ntask_cont_from
7344 iproc=itask_cont_from(ii)
7346 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
7347 c & " of CONT_TO_COMM group"
7351 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
7352 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7353 c write (iout,*) "ireq,req",ireq,req(ireq)
7356 C Send the contacts to processors that need them
7357 do ii=1,ntask_cont_to
7358 iproc=itask_cont_to(ii)
7360 c write (iout,*) nn," contacts to processor",iproc,
7361 c & " of CONT_TO_COMM group"
7364 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7365 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7366 c write (iout,*) "ireq,req",ireq,req(ireq)
7368 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7372 c write (iout,*) "number of requests (contacts)",ireq
7373 c write (iout,*) "req",(req(i),i=1,4)
7376 & call MPI_Waitall(ireq,req,status_array,ierr)
7377 do iii=1,ntask_cont_from
7378 iproc=itask_cont_from(iii)
7381 write (iout,*) "Received",nn," contacts from processor",iproc,
7382 & " of CONT_FROM_COMM group"
7385 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
7390 ii=zapas_recv(1,i,iii)
7391 c Flag the received contacts to prevent double-counting
7392 jj=-zapas_recv(2,i,iii)
7393 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7395 nnn=num_cont_hb(ii)+1
7398 d_cont(nnn,ii)=zapas_recv(3,i,iii)
7402 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
7407 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
7415 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
7424 write (iout,'(a)') 'Contact function values after receive:'
7426 write (iout,'(2i3,50(1x,i3,5f6.3))')
7427 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7428 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7435 write (iout,'(a)') 'Contact function values:'
7437 write (iout,'(2i3,50(1x,i2,5f6.3))')
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))
7445 C Remove the loop below after debugging !!!
7452 C Calculate the dipole-dipole interaction energies
7453 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
7454 do i=iatel_s,iatel_e+1
7455 num_conti=num_cont_hb(i)
7464 C Calculate the local-electrostatic correlation terms
7465 c write (iout,*) "gradcorr5 in eello5 before loop"
7467 c write (iout,'(i5,3f10.5)')
7468 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7470 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
7471 c write (iout,*) "corr loop i",i
7473 num_conti=num_cont_hb(i)
7474 num_conti1=num_cont_hb(i+1)
7481 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7482 c & ' jj=',jj,' kk=',kk
7483 c if (j1.eq.j+1 .or. j1.eq.j-1) then
7484 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7485 & .or. j.lt.0 .and. j1.gt.0) .and.
7486 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7487 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7488 C The system gains extra energy.
7490 sqd1=dsqrt(d_cont(jj,i))
7491 sqd2=dsqrt(d_cont(kk,i1))
7492 sred_geom = sqd1*sqd2
7493 IF (sred_geom.lt.cutoff_corr) THEN
7494 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
7496 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
7497 cd & ' jj=',jj,' kk=',kk
7498 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
7499 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
7501 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
7502 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
7505 cd write (iout,*) 'sred_geom=',sred_geom,
7506 cd & ' ekont=',ekont,' fprim=',fprimcont,
7507 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
7508 cd write (iout,*) "g_contij",g_contij
7509 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
7510 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
7511 call calc_eello(i,jp,i+1,jp1,jj,kk)
7512 if (wcorr4.gt.0.0d0)
7513 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
7514 if (energy_dec.and.wcorr4.gt.0.0d0)
7515 1 write (iout,'(a6,4i5,0pf7.3)')
7516 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
7517 c write (iout,*) "gradcorr5 before eello5"
7519 c write (iout,'(i5,3f10.5)')
7520 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7522 if (wcorr5.gt.0.0d0)
7523 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
7524 c write (iout,*) "gradcorr5 after eello5"
7526 c write (iout,'(i5,3f10.5)')
7527 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7529 if (energy_dec.and.wcorr5.gt.0.0d0)
7530 1 write (iout,'(a6,4i5,0pf7.3)')
7531 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
7532 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
7533 cd write(2,*)'ijkl',i,jp,i+1,jp1
7534 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
7535 & .or. wturn6.eq.0.0d0))then
7536 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
7537 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
7538 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7539 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
7540 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
7541 cd & 'ecorr6=',ecorr6
7542 cd write (iout,'(4e15.5)') sred_geom,
7543 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
7544 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
7545 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
7546 else if (wturn6.gt.0.0d0
7547 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
7548 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
7549 eturn6=eturn6+eello_turn6(i,jj,kk)
7550 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7551 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
7552 cd write (2,*) 'multibody_eello:eturn6',eturn6
7561 num_cont_hb(i)=num_cont_hb_old(i)
7563 c write (iout,*) "gradcorr5 in eello5"
7565 c write (iout,'(i5,3f10.5)')
7566 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7570 c------------------------------------------------------------------------------
7571 subroutine add_hb_contact_eello(ii,jj,itask)
7572 implicit real*8 (a-h,o-z)
7573 include "DIMENSIONS"
7574 include "COMMON.IOUNITS"
7577 parameter (max_cont=maxconts)
7578 parameter (max_dim=70)
7579 include "COMMON.CONTACTS"
7580 double precision zapas(max_dim,maxconts,max_fg_procs),
7581 & zapas_recv(max_dim,maxconts,max_fg_procs)
7582 common /przechowalnia/ zapas
7583 integer i,j,ii,jj,iproc,itask(4),nn
7584 c write (iout,*) "itask",itask
7587 if (iproc.gt.0) then
7588 do j=1,num_cont_hb(ii)
7590 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
7592 ncont_sent(iproc)=ncont_sent(iproc)+1
7593 nn=ncont_sent(iproc)
7594 zapas(1,nn,iproc)=ii
7595 zapas(2,nn,iproc)=jjc
7596 zapas(3,nn,iproc)=d_cont(j,ii)
7600 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
7605 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
7613 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
7625 c------------------------------------------------------------------------------
7626 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
7627 implicit real*8 (a-h,o-z)
7628 include 'DIMENSIONS'
7629 include 'COMMON.IOUNITS'
7630 include 'COMMON.DERIV'
7631 include 'COMMON.INTERACT'
7632 include 'COMMON.CONTACTS'
7633 double precision gx(3),gx1(3)
7643 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
7644 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
7645 C Following 4 lines for diagnostics.
7650 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
7651 c & 'Contacts ',i,j,
7652 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
7653 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
7655 C Calculate the multi-body contribution to energy.
7656 c ecorr=ecorr+ekont*ees
7657 C Calculate multi-body contributions to the gradient.
7658 coeffpees0pij=coeffp*ees0pij
7659 coeffmees0mij=coeffm*ees0mij
7660 coeffpees0pkl=coeffp*ees0pkl
7661 coeffmees0mkl=coeffm*ees0mkl
7663 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
7664 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
7665 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
7666 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
7667 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
7668 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
7669 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
7670 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
7671 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
7672 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
7673 & coeffmees0mij*gacontm_hb1(ll,kk,k))
7674 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
7675 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
7676 & coeffmees0mij*gacontm_hb2(ll,kk,k))
7677 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
7678 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
7679 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
7680 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
7681 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
7682 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
7683 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
7684 & coeffmees0mij*gacontm_hb3(ll,kk,k))
7685 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
7686 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
7687 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
7692 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7693 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
7694 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
7695 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7700 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7701 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
7702 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7703 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7706 c write (iout,*) "ehbcorr",ekont*ees
7711 C---------------------------------------------------------------------------
7712 subroutine dipole(i,j,jj)
7713 implicit real*8 (a-h,o-z)
7714 include 'DIMENSIONS'
7715 include 'COMMON.IOUNITS'
7716 include 'COMMON.CHAIN'
7717 include 'COMMON.FFIELD'
7718 include 'COMMON.DERIV'
7719 include 'COMMON.INTERACT'
7720 include 'COMMON.CONTACTS'
7721 include 'COMMON.TORSION'
7722 include 'COMMON.VAR'
7723 include 'COMMON.GEO'
7724 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7726 iti1 = itortyp(itype(i+1))
7727 if (j.lt.nres-1) then
7728 itj1 = itortyp(itype(j+1))
7733 dipi(iii,1)=Ub2(iii,i)
7734 dipderi(iii)=Ub2der(iii,i)
7735 dipi(iii,2)=b1(iii,iti1)
7736 dipj(iii,1)=Ub2(iii,j)
7737 dipderj(iii)=Ub2der(iii,j)
7738 dipj(iii,2)=b1(iii,itj1)
7742 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7745 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7752 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7756 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7761 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7762 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7764 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7766 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7768 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7773 C---------------------------------------------------------------------------
7774 subroutine calc_eello(i,j,k,l,jj,kk)
7776 C This subroutine computes matrices and vectors needed to calculate
7777 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7779 implicit real*8 (a-h,o-z)
7780 include 'DIMENSIONS'
7781 include 'COMMON.IOUNITS'
7782 include 'COMMON.CHAIN'
7783 include 'COMMON.DERIV'
7784 include 'COMMON.INTERACT'
7785 include 'COMMON.CONTACTS'
7786 include 'COMMON.TORSION'
7787 include 'COMMON.VAR'
7788 include 'COMMON.GEO'
7789 include 'COMMON.FFIELD'
7790 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7791 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7794 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7795 cd & ' jj=',jj,' kk=',kk
7796 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7797 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7798 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7801 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7802 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7805 call transpose2(aa1(1,1),aa1t(1,1))
7806 call transpose2(aa2(1,1),aa2t(1,1))
7809 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7810 & aa1tder(1,1,lll,kkk))
7811 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7812 & aa2tder(1,1,lll,kkk))
7816 C parallel orientation of the two CA-CA-CA frames.
7818 iti=itortyp(itype(i))
7822 itk1=itortyp(itype(k+1))
7823 itj=itortyp(itype(j))
7824 if (l.lt.nres-1) then
7825 itl1=itortyp(itype(l+1))
7829 C A1 kernel(j+1) A2T
7831 cd write (iout,'(3f10.5,5x,3f10.5)')
7832 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7834 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7835 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7836 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7837 C Following matrices are needed only for 6-th order cumulants
7838 IF (wcorr6.gt.0.0d0) THEN
7839 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7840 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7841 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7842 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7843 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7844 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7845 & ADtEAderx(1,1,1,1,1,1))
7847 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7848 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7849 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7850 & ADtEA1derx(1,1,1,1,1,1))
7852 C End 6-th order cumulants
7855 cd write (2,*) 'In calc_eello6'
7857 cd write (2,*) 'iii=',iii
7859 cd write (2,*) 'kkk=',kkk
7861 cd write (2,'(3(2f10.5),5x)')
7862 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7867 call transpose2(EUgder(1,1,k),auxmat(1,1))
7868 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7869 call transpose2(EUg(1,1,k),auxmat(1,1))
7870 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7871 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7875 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7876 & EAEAderx(1,1,lll,kkk,iii,1))
7880 C A1T kernel(i+1) A2
7881 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7882 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7883 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7884 C Following matrices are needed only for 6-th order cumulants
7885 IF (wcorr6.gt.0.0d0) THEN
7886 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7887 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7888 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7889 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7890 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7891 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7892 & ADtEAderx(1,1,1,1,1,2))
7893 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7894 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7895 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7896 & ADtEA1derx(1,1,1,1,1,2))
7898 C End 6-th order cumulants
7899 call transpose2(EUgder(1,1,l),auxmat(1,1))
7900 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7901 call transpose2(EUg(1,1,l),auxmat(1,1))
7902 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7903 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7907 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7908 & EAEAderx(1,1,lll,kkk,iii,2))
7913 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7914 C They are needed only when the fifth- or the sixth-order cumulants are
7916 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7917 call transpose2(AEA(1,1,1),auxmat(1,1))
7918 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7919 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7920 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7921 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7922 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7923 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7924 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7925 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7926 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7927 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7928 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7929 call transpose2(AEA(1,1,2),auxmat(1,1))
7930 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7931 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7932 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7933 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7934 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7935 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7936 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7937 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7938 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7939 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7940 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7941 C Calculate the Cartesian derivatives of the vectors.
7945 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7946 call matvec2(auxmat(1,1),b1(1,iti),
7947 & AEAb1derx(1,lll,kkk,iii,1,1))
7948 call matvec2(auxmat(1,1),Ub2(1,i),
7949 & AEAb2derx(1,lll,kkk,iii,1,1))
7950 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7951 & AEAb1derx(1,lll,kkk,iii,2,1))
7952 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7953 & AEAb2derx(1,lll,kkk,iii,2,1))
7954 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7955 call matvec2(auxmat(1,1),b1(1,itj),
7956 & AEAb1derx(1,lll,kkk,iii,1,2))
7957 call matvec2(auxmat(1,1),Ub2(1,j),
7958 & AEAb2derx(1,lll,kkk,iii,1,2))
7959 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7960 & AEAb1derx(1,lll,kkk,iii,2,2))
7961 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7962 & AEAb2derx(1,lll,kkk,iii,2,2))
7969 C Antiparallel orientation of the two CA-CA-CA frames.
7971 iti=itortyp(itype(i))
7975 itk1=itortyp(itype(k+1))
7976 itl=itortyp(itype(l))
7977 itj=itortyp(itype(j))
7978 if (j.lt.nres-1) then
7979 itj1=itortyp(itype(j+1))
7983 C A2 kernel(j-1)T A1T
7984 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7985 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7986 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7987 C Following matrices are needed only for 6-th order cumulants
7988 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7989 & j.eq.i+4 .and. l.eq.i+3)) THEN
7990 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7991 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7992 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7993 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7994 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7995 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7996 & ADtEAderx(1,1,1,1,1,1))
7997 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7998 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7999 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
8000 & ADtEA1derx(1,1,1,1,1,1))
8002 C End 6-th order cumulants
8003 call transpose2(EUgder(1,1,k),auxmat(1,1))
8004 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
8005 call transpose2(EUg(1,1,k),auxmat(1,1))
8006 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
8007 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
8011 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8012 & EAEAderx(1,1,lll,kkk,iii,1))
8016 C A2T kernel(i+1)T A1
8017 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8018 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
8019 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
8020 C Following matrices are needed only for 6-th order cumulants
8021 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8022 & j.eq.i+4 .and. l.eq.i+3)) THEN
8023 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8024 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
8025 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
8026 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8027 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
8028 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
8029 & ADtEAderx(1,1,1,1,1,2))
8030 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8031 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
8032 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
8033 & ADtEA1derx(1,1,1,1,1,2))
8035 C End 6-th order cumulants
8036 call transpose2(EUgder(1,1,j),auxmat(1,1))
8037 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
8038 call transpose2(EUg(1,1,j),auxmat(1,1))
8039 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
8040 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
8044 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8045 & EAEAderx(1,1,lll,kkk,iii,2))
8050 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
8051 C They are needed only when the fifth- or the sixth-order cumulants are
8053 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
8054 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
8055 call transpose2(AEA(1,1,1),auxmat(1,1))
8056 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
8057 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
8058 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
8059 call transpose2(AEAderg(1,1,1),auxmat(1,1))
8060 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
8061 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
8062 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
8063 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
8064 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
8065 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
8066 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
8067 call transpose2(AEA(1,1,2),auxmat(1,1))
8068 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
8069 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
8070 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
8071 call transpose2(AEAderg(1,1,2),auxmat(1,1))
8072 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
8073 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
8074 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
8075 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
8076 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
8077 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
8078 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
8079 C Calculate the Cartesian derivatives of the vectors.
8083 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
8084 call matvec2(auxmat(1,1),b1(1,iti),
8085 & AEAb1derx(1,lll,kkk,iii,1,1))
8086 call matvec2(auxmat(1,1),Ub2(1,i),
8087 & AEAb2derx(1,lll,kkk,iii,1,1))
8088 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8089 & AEAb1derx(1,lll,kkk,iii,2,1))
8090 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
8091 & AEAb2derx(1,lll,kkk,iii,2,1))
8092 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
8093 call matvec2(auxmat(1,1),b1(1,itl),
8094 & AEAb1derx(1,lll,kkk,iii,1,2))
8095 call matvec2(auxmat(1,1),Ub2(1,l),
8096 & AEAb2derx(1,lll,kkk,iii,1,2))
8097 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
8098 & AEAb1derx(1,lll,kkk,iii,2,2))
8099 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
8100 & AEAb2derx(1,lll,kkk,iii,2,2))
8109 C---------------------------------------------------------------------------
8110 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
8111 & KK,KKderg,AKA,AKAderg,AKAderx)
8115 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
8116 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
8117 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
8122 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
8124 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
8127 cd if (lprn) write (2,*) 'In kernel'
8129 cd if (lprn) write (2,*) 'kkk=',kkk
8131 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
8132 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
8134 cd write (2,*) 'lll=',lll
8135 cd write (2,*) 'iii=1'
8137 cd write (2,'(3(2f10.5),5x)')
8138 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
8141 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
8142 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
8144 cd write (2,*) 'lll=',lll
8145 cd write (2,*) 'iii=2'
8147 cd write (2,'(3(2f10.5),5x)')
8148 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
8155 C---------------------------------------------------------------------------
8156 double precision function eello4(i,j,k,l,jj,kk)
8157 implicit real*8 (a-h,o-z)
8158 include 'DIMENSIONS'
8159 include 'COMMON.IOUNITS'
8160 include 'COMMON.CHAIN'
8161 include 'COMMON.DERIV'
8162 include 'COMMON.INTERACT'
8163 include 'COMMON.CONTACTS'
8164 include 'COMMON.TORSION'
8165 include 'COMMON.VAR'
8166 include 'COMMON.GEO'
8167 double precision pizda(2,2),ggg1(3),ggg2(3)
8168 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
8172 cd print *,'eello4:',i,j,k,l,jj,kk
8173 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
8174 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
8175 cold eij=facont_hb(jj,i)
8176 cold ekl=facont_hb(kk,k)
8178 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
8179 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
8180 gcorr_loc(k-1)=gcorr_loc(k-1)
8181 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
8183 gcorr_loc(l-1)=gcorr_loc(l-1)
8184 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8186 gcorr_loc(j-1)=gcorr_loc(j-1)
8187 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8192 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
8193 & -EAEAderx(2,2,lll,kkk,iii,1)
8194 cd derx(lll,kkk,iii)=0.0d0
8198 cd gcorr_loc(l-1)=0.0d0
8199 cd gcorr_loc(j-1)=0.0d0
8200 cd gcorr_loc(k-1)=0.0d0
8202 cd write (iout,*)'Contacts have occurred for peptide groups',
8203 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
8204 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
8205 if (j.lt.nres-1) then
8212 if (l.lt.nres-1) then
8220 cgrad ggg1(ll)=eel4*g_contij(ll,1)
8221 cgrad ggg2(ll)=eel4*g_contij(ll,2)
8222 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
8223 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
8224 cgrad ghalf=0.5d0*ggg1(ll)
8225 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
8226 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
8227 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
8228 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
8229 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
8230 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
8231 cgrad ghalf=0.5d0*ggg2(ll)
8232 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
8233 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
8234 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
8235 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
8236 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
8237 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
8241 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
8246 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
8251 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
8256 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
8260 cd write (2,*) iii,gcorr_loc(iii)
8263 cd write (2,*) 'ekont',ekont
8264 cd write (iout,*) 'eello4',ekont*eel4
8267 C---------------------------------------------------------------------------
8268 double precision function eello5(i,j,k,l,jj,kk)
8269 implicit real*8 (a-h,o-z)
8270 include 'DIMENSIONS'
8271 include 'COMMON.IOUNITS'
8272 include 'COMMON.CHAIN'
8273 include 'COMMON.DERIV'
8274 include 'COMMON.INTERACT'
8275 include 'COMMON.CONTACTS'
8276 include 'COMMON.TORSION'
8277 include 'COMMON.VAR'
8278 include 'COMMON.GEO'
8279 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
8280 double precision ggg1(3),ggg2(3)
8281 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8286 C /l\ / \ \ / \ / \ / C
8287 C / \ / \ \ / \ / \ / C
8288 C j| o |l1 | o | o| o | | o |o C
8289 C \ |/k\| |/ \| / |/ \| |/ \| C
8290 C \i/ \ / \ / / \ / \ C
8292 C (I) (II) (III) (IV) C
8294 C eello5_1 eello5_2 eello5_3 eello5_4 C
8296 C Antiparallel chains C
8299 C /j\ / \ \ / \ / \ / C
8300 C / \ / \ \ / \ / \ / C
8301 C j1| o |l | o | o| o | | o |o C
8302 C \ |/k\| |/ \| / |/ \| |/ \| C
8303 C \i/ \ / \ / / \ / \ C
8305 C (I) (II) (III) (IV) C
8307 C eello5_1 eello5_2 eello5_3 eello5_4 C
8309 C o denotes a local interaction, vertical lines an electrostatic interaction. C
8311 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8312 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
8317 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
8319 itk=itortyp(itype(k))
8320 itl=itortyp(itype(l))
8321 itj=itortyp(itype(j))
8326 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
8327 cd & eel5_3_num,eel5_4_num)
8331 derx(lll,kkk,iii)=0.0d0
8335 cd eij=facont_hb(jj,i)
8336 cd ekl=facont_hb(kk,k)
8338 cd write (iout,*)'Contacts have occurred for peptide groups',
8339 cd & i,j,' fcont:',eij,' eij',' and ',k,l
8341 C Contribution from the graph I.
8342 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
8343 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
8344 call transpose2(EUg(1,1,k),auxmat(1,1))
8345 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
8346 vv(1)=pizda(1,1)-pizda(2,2)
8347 vv(2)=pizda(1,2)+pizda(2,1)
8348 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
8349 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8350 C Explicit gradient in virtual-dihedral angles.
8351 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
8352 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
8353 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
8354 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8355 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
8356 vv(1)=pizda(1,1)-pizda(2,2)
8357 vv(2)=pizda(1,2)+pizda(2,1)
8358 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8359 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
8360 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8361 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
8362 vv(1)=pizda(1,1)-pizda(2,2)
8363 vv(2)=pizda(1,2)+pizda(2,1)
8365 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
8366 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8367 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8369 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
8370 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8371 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8373 C Cartesian gradient
8377 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
8379 vv(1)=pizda(1,1)-pizda(2,2)
8380 vv(2)=pizda(1,2)+pizda(2,1)
8381 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8382 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
8383 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8389 C Contribution from graph II
8390 call transpose2(EE(1,1,itk),auxmat(1,1))
8391 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
8392 vv(1)=pizda(1,1)+pizda(2,2)
8393 vv(2)=pizda(2,1)-pizda(1,2)
8394 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
8395 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8396 C Explicit gradient in virtual-dihedral angles.
8397 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8398 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
8399 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
8400 vv(1)=pizda(1,1)+pizda(2,2)
8401 vv(2)=pizda(2,1)-pizda(1,2)
8403 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8404 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8405 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8407 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8408 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8409 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8411 C Cartesian gradient
8415 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8417 vv(1)=pizda(1,1)+pizda(2,2)
8418 vv(2)=pizda(2,1)-pizda(1,2)
8419 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8420 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
8421 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8429 C Parallel orientation
8430 C Contribution from graph III
8431 call transpose2(EUg(1,1,l),auxmat(1,1))
8432 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8433 vv(1)=pizda(1,1)-pizda(2,2)
8434 vv(2)=pizda(1,2)+pizda(2,1)
8435 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
8436 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8437 C Explicit gradient in virtual-dihedral angles.
8438 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8439 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
8440 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
8441 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8442 vv(1)=pizda(1,1)-pizda(2,2)
8443 vv(2)=pizda(1,2)+pizda(2,1)
8444 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8445 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
8446 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8447 call transpose2(EUgder(1,1,l),auxmat1(1,1))
8448 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8449 vv(1)=pizda(1,1)-pizda(2,2)
8450 vv(2)=pizda(1,2)+pizda(2,1)
8451 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8452 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
8453 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8454 C Cartesian gradient
8458 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8460 vv(1)=pizda(1,1)-pizda(2,2)
8461 vv(2)=pizda(1,2)+pizda(2,1)
8462 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8463 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
8464 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8469 C Contribution from graph IV
8471 call transpose2(EE(1,1,itl),auxmat(1,1))
8472 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8473 vv(1)=pizda(1,1)+pizda(2,2)
8474 vv(2)=pizda(2,1)-pizda(1,2)
8475 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
8476 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8477 C Explicit gradient in virtual-dihedral angles.
8478 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8479 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
8480 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8481 vv(1)=pizda(1,1)+pizda(2,2)
8482 vv(2)=pizda(2,1)-pizda(1,2)
8483 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8484 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
8485 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
8486 C Cartesian gradient
8490 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8492 vv(1)=pizda(1,1)+pizda(2,2)
8493 vv(2)=pizda(2,1)-pizda(1,2)
8494 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8495 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
8496 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8501 C Antiparallel orientation
8502 C Contribution from graph III
8504 call transpose2(EUg(1,1,j),auxmat(1,1))
8505 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8506 vv(1)=pizda(1,1)-pizda(2,2)
8507 vv(2)=pizda(1,2)+pizda(2,1)
8508 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
8509 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8510 C Explicit gradient in virtual-dihedral angles.
8511 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8512 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
8513 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
8514 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8515 vv(1)=pizda(1,1)-pizda(2,2)
8516 vv(2)=pizda(1,2)+pizda(2,1)
8517 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8518 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
8519 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8520 call transpose2(EUgder(1,1,j),auxmat1(1,1))
8521 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8522 vv(1)=pizda(1,1)-pizda(2,2)
8523 vv(2)=pizda(1,2)+pizda(2,1)
8524 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8525 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
8526 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8527 C Cartesian gradient
8531 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8533 vv(1)=pizda(1,1)-pizda(2,2)
8534 vv(2)=pizda(1,2)+pizda(2,1)
8535 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8536 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
8537 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8542 C Contribution from graph IV
8544 call transpose2(EE(1,1,itj),auxmat(1,1))
8545 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8546 vv(1)=pizda(1,1)+pizda(2,2)
8547 vv(2)=pizda(2,1)-pizda(1,2)
8548 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
8549 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8550 C Explicit gradient in virtual-dihedral angles.
8551 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8552 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
8553 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8554 vv(1)=pizda(1,1)+pizda(2,2)
8555 vv(2)=pizda(2,1)-pizda(1,2)
8556 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8557 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
8558 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
8559 C Cartesian gradient
8563 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8565 vv(1)=pizda(1,1)+pizda(2,2)
8566 vv(2)=pizda(2,1)-pizda(1,2)
8567 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8568 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
8569 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8575 eel5=eello5_1+eello5_2+eello5_3+eello5_4
8576 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
8577 cd write (2,*) 'ijkl',i,j,k,l
8578 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
8579 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
8581 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
8582 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
8583 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
8584 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
8585 if (j.lt.nres-1) then
8592 if (l.lt.nres-1) then
8602 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
8603 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
8604 C summed up outside the subrouine as for the other subroutines
8605 C handling long-range interactions. The old code is commented out
8606 C with "cgrad" to keep track of changes.
8608 cgrad ggg1(ll)=eel5*g_contij(ll,1)
8609 cgrad ggg2(ll)=eel5*g_contij(ll,2)
8610 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
8611 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
8612 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
8613 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
8614 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
8615 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
8616 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
8617 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
8619 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
8620 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
8621 cgrad ghalf=0.5d0*ggg1(ll)
8623 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
8624 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
8625 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
8626 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
8627 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
8628 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
8629 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
8630 cgrad ghalf=0.5d0*ggg2(ll)
8632 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
8633 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
8634 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
8635 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
8636 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
8637 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
8642 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
8643 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
8648 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
8649 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
8655 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
8660 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
8664 cd write (2,*) iii,g_corr5_loc(iii)
8667 cd write (2,*) 'ekont',ekont
8668 cd write (iout,*) 'eello5',ekont*eel5
8671 c--------------------------------------------------------------------------
8672 double precision function eello6(i,j,k,l,jj,kk)
8673 implicit real*8 (a-h,o-z)
8674 include 'DIMENSIONS'
8675 include 'COMMON.IOUNITS'
8676 include 'COMMON.CHAIN'
8677 include 'COMMON.DERIV'
8678 include 'COMMON.INTERACT'
8679 include 'COMMON.CONTACTS'
8680 include 'COMMON.TORSION'
8681 include 'COMMON.VAR'
8682 include 'COMMON.GEO'
8683 include 'COMMON.FFIELD'
8684 double precision ggg1(3),ggg2(3)
8685 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8690 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8698 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8699 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8703 derx(lll,kkk,iii)=0.0d0
8707 cd eij=facont_hb(jj,i)
8708 cd ekl=facont_hb(kk,k)
8714 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8715 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8716 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8717 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8718 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8719 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8721 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8722 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8723 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8724 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8725 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8726 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8730 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8732 C If turn contributions are considered, they will be handled separately.
8733 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8734 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8735 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8736 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8737 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8738 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8739 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8741 if (j.lt.nres-1) then
8748 if (l.lt.nres-1) then
8756 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8757 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8758 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8759 cgrad ghalf=0.5d0*ggg1(ll)
8761 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8762 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8763 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8764 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8765 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8766 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8767 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8768 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8769 cgrad ghalf=0.5d0*ggg2(ll)
8770 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8772 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8773 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8774 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8775 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8776 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8777 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8782 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8783 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8788 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8789 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8795 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8800 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8804 cd write (2,*) iii,g_corr6_loc(iii)
8807 cd write (2,*) 'ekont',ekont
8808 cd write (iout,*) 'eello6',ekont*eel6
8811 c--------------------------------------------------------------------------
8812 double precision function eello6_graph1(i,j,k,l,imat,swap)
8813 implicit real*8 (a-h,o-z)
8814 include 'DIMENSIONS'
8815 include 'COMMON.IOUNITS'
8816 include 'COMMON.CHAIN'
8817 include 'COMMON.DERIV'
8818 include 'COMMON.INTERACT'
8819 include 'COMMON.CONTACTS'
8820 include 'COMMON.TORSION'
8821 include 'COMMON.VAR'
8822 include 'COMMON.GEO'
8823 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8827 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8829 C Parallel Antiparallel
8835 C \ j|/k\| / \ |/k\|l /
8840 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8841 itk=itortyp(itype(k))
8842 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8843 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8844 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8845 call transpose2(EUgC(1,1,k),auxmat(1,1))
8846 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8847 vv1(1)=pizda1(1,1)-pizda1(2,2)
8848 vv1(2)=pizda1(1,2)+pizda1(2,1)
8849 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8850 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8851 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8852 s5=scalar2(vv(1),Dtobr2(1,i))
8853 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8854 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8855 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8856 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8857 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8858 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8859 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8860 & +scalar2(vv(1),Dtobr2der(1,i)))
8861 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8862 vv1(1)=pizda1(1,1)-pizda1(2,2)
8863 vv1(2)=pizda1(1,2)+pizda1(2,1)
8864 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8865 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8867 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8868 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8869 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8870 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8871 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8873 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8874 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8875 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8876 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8877 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8879 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8880 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8881 vv1(1)=pizda1(1,1)-pizda1(2,2)
8882 vv1(2)=pizda1(1,2)+pizda1(2,1)
8883 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8884 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8885 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8886 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8895 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8896 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8897 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8898 call transpose2(EUgC(1,1,k),auxmat(1,1))
8899 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8901 vv1(1)=pizda1(1,1)-pizda1(2,2)
8902 vv1(2)=pizda1(1,2)+pizda1(2,1)
8903 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8904 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8905 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8906 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8907 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8908 s5=scalar2(vv(1),Dtobr2(1,i))
8909 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8915 c----------------------------------------------------------------------------
8916 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8917 implicit real*8 (a-h,o-z)
8918 include 'DIMENSIONS'
8919 include 'COMMON.IOUNITS'
8920 include 'COMMON.CHAIN'
8921 include 'COMMON.DERIV'
8922 include 'COMMON.INTERACT'
8923 include 'COMMON.CONTACTS'
8924 include 'COMMON.TORSION'
8925 include 'COMMON.VAR'
8926 include 'COMMON.GEO'
8928 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8929 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8932 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8934 C Parallel Antiparallel C
8940 C \ j|/k\| \ |/k\|l C
8945 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8946 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8947 C AL 7/4/01 s1 would occur in the sixth-order moment,
8948 C but not in a cluster cumulant
8950 s1=dip(1,jj,i)*dip(1,kk,k)
8952 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8953 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8954 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8955 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8956 call transpose2(EUg(1,1,k),auxmat(1,1))
8957 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8958 vv(1)=pizda(1,1)-pizda(2,2)
8959 vv(2)=pizda(1,2)+pizda(2,1)
8960 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8961 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8963 eello6_graph2=-(s1+s2+s3+s4)
8965 eello6_graph2=-(s2+s3+s4)
8968 C Derivatives in gamma(i-1)
8971 s1=dipderg(1,jj,i)*dip(1,kk,k)
8973 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8974 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8975 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8976 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8978 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8980 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8982 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8984 C Derivatives in gamma(k-1)
8986 s1=dip(1,jj,i)*dipderg(1,kk,k)
8988 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8989 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8990 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8991 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8992 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8993 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8994 vv(1)=pizda(1,1)-pizda(2,2)
8995 vv(2)=pizda(1,2)+pizda(2,1)
8996 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8998 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9000 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9002 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
9003 C Derivatives in gamma(j-1) or gamma(l-1)
9006 s1=dipderg(3,jj,i)*dip(1,kk,k)
9008 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
9009 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9010 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
9011 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
9012 vv(1)=pizda(1,1)-pizda(2,2)
9013 vv(2)=pizda(1,2)+pizda(2,1)
9014 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9017 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9019 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9022 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
9023 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
9025 C Derivatives in gamma(l-1) or gamma(j-1)
9028 s1=dip(1,jj,i)*dipderg(3,kk,k)
9030 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
9031 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9032 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
9033 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9034 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
9035 vv(1)=pizda(1,1)-pizda(2,2)
9036 vv(2)=pizda(1,2)+pizda(2,1)
9037 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9040 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9042 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9045 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
9046 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
9048 C Cartesian derivatives.
9050 write (2,*) 'In eello6_graph2'
9052 write (2,*) 'iii=',iii
9054 write (2,*) 'kkk=',kkk
9056 write (2,'(3(2f10.5),5x)')
9057 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
9067 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
9069 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
9072 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
9074 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
9075 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
9077 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
9078 call transpose2(EUg(1,1,k),auxmat(1,1))
9079 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
9081 vv(1)=pizda(1,1)-pizda(2,2)
9082 vv(2)=pizda(1,2)+pizda(2,1)
9083 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9084 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
9086 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9088 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9091 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9093 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9100 c----------------------------------------------------------------------------
9101 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
9102 implicit real*8 (a-h,o-z)
9103 include 'DIMENSIONS'
9104 include 'COMMON.IOUNITS'
9105 include 'COMMON.CHAIN'
9106 include 'COMMON.DERIV'
9107 include 'COMMON.INTERACT'
9108 include 'COMMON.CONTACTS'
9109 include 'COMMON.TORSION'
9110 include 'COMMON.VAR'
9111 include 'COMMON.GEO'
9112 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
9114 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9116 C Parallel Antiparallel C
9122 C j|/k\| / |/k\|l / C
9127 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9129 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9130 C energy moment and not to the cluster cumulant.
9131 iti=itortyp(itype(i))
9132 if (j.lt.nres-1) then
9133 itj1=itortyp(itype(j+1))
9137 itk=itortyp(itype(k))
9138 itk1=itortyp(itype(k+1))
9139 if (l.lt.nres-1) then
9140 itl1=itortyp(itype(l+1))
9145 s1=dip(4,jj,i)*dip(4,kk,k)
9147 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
9148 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9149 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
9150 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9151 call transpose2(EE(1,1,itk),auxmat(1,1))
9152 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
9153 vv(1)=pizda(1,1)+pizda(2,2)
9154 vv(2)=pizda(2,1)-pizda(1,2)
9155 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9156 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
9157 cd & "sum",-(s2+s3+s4)
9159 eello6_graph3=-(s1+s2+s3+s4)
9161 eello6_graph3=-(s2+s3+s4)
9164 C Derivatives in gamma(k-1)
9165 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
9166 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9167 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
9168 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
9169 C Derivatives in gamma(l-1)
9170 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
9171 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9172 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
9173 vv(1)=pizda(1,1)+pizda(2,2)
9174 vv(2)=pizda(2,1)-pizda(1,2)
9175 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9176 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9177 C Cartesian derivatives.
9183 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
9185 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
9188 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
9190 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9191 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
9193 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9194 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
9196 vv(1)=pizda(1,1)+pizda(2,2)
9197 vv(2)=pizda(2,1)-pizda(1,2)
9198 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9200 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9202 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9205 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9207 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9209 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
9215 c----------------------------------------------------------------------------
9216 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
9217 implicit real*8 (a-h,o-z)
9218 include 'DIMENSIONS'
9219 include 'COMMON.IOUNITS'
9220 include 'COMMON.CHAIN'
9221 include 'COMMON.DERIV'
9222 include 'COMMON.INTERACT'
9223 include 'COMMON.CONTACTS'
9224 include 'COMMON.TORSION'
9225 include 'COMMON.VAR'
9226 include 'COMMON.GEO'
9227 include 'COMMON.FFIELD'
9228 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
9229 & auxvec1(2),auxmat1(2,2)
9231 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9233 C Parallel Antiparallel C
9239 C \ j|/k\| \ |/k\|l C
9244 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9246 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9247 C energy moment and not to the cluster cumulant.
9248 cd write (2,*) 'eello_graph4: wturn6',wturn6
9249 iti=itortyp(itype(i))
9250 itj=itortyp(itype(j))
9251 if (j.lt.nres-1) then
9252 itj1=itortyp(itype(j+1))
9256 itk=itortyp(itype(k))
9257 if (k.lt.nres-1) then
9258 itk1=itortyp(itype(k+1))
9262 itl=itortyp(itype(l))
9263 if (l.lt.nres-1) then
9264 itl1=itortyp(itype(l+1))
9268 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
9269 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
9270 cd & ' itl',itl,' itl1',itl1
9273 s1=dip(3,jj,i)*dip(3,kk,k)
9275 s1=dip(2,jj,j)*dip(2,kk,l)
9278 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
9279 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9281 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
9282 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9284 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
9285 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9287 call transpose2(EUg(1,1,k),auxmat(1,1))
9288 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
9289 vv(1)=pizda(1,1)-pizda(2,2)
9290 vv(2)=pizda(2,1)+pizda(1,2)
9291 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9292 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
9294 eello6_graph4=-(s1+s2+s3+s4)
9296 eello6_graph4=-(s2+s3+s4)
9298 C Derivatives in gamma(i-1)
9302 s1=dipderg(2,jj,i)*dip(3,kk,k)
9304 s1=dipderg(4,jj,j)*dip(2,kk,l)
9307 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
9309 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
9310 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9312 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
9313 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9315 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
9316 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9317 cd write (2,*) 'turn6 derivatives'
9319 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
9321 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
9325 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
9327 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
9331 C Derivatives in gamma(k-1)
9334 s1=dip(3,jj,i)*dipderg(2,kk,k)
9336 s1=dip(2,jj,j)*dipderg(4,kk,l)
9339 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
9340 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
9342 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
9343 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9345 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
9346 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9348 call transpose2(EUgder(1,1,k),auxmat1(1,1))
9349 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
9350 vv(1)=pizda(1,1)-pizda(2,2)
9351 vv(2)=pizda(2,1)+pizda(1,2)
9352 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9353 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9355 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
9357 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
9361 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9363 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9366 C Derivatives in gamma(j-1) or gamma(l-1)
9367 if (l.eq.j+1 .and. l.gt.1) then
9368 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9369 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9370 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9371 vv(1)=pizda(1,1)-pizda(2,2)
9372 vv(2)=pizda(2,1)+pizda(1,2)
9373 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9374 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9375 else if (j.gt.1) then
9376 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9377 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9378 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9379 vv(1)=pizda(1,1)-pizda(2,2)
9380 vv(2)=pizda(2,1)+pizda(1,2)
9381 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9382 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9383 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
9385 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
9388 C Cartesian derivatives.
9395 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
9397 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
9401 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
9403 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
9407 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
9409 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9411 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9412 & b1(1,itj1),auxvec(1))
9413 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
9415 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9416 & b1(1,itl1),auxvec(1))
9417 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
9419 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
9421 vv(1)=pizda(1,1)-pizda(2,2)
9422 vv(2)=pizda(2,1)+pizda(1,2)
9423 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9425 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9427 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9430 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9433 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
9436 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
9438 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
9440 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9444 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9446 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9449 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9451 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9459 c----------------------------------------------------------------------------
9460 double precision function eello_turn6(i,jj,kk)
9461 implicit real*8 (a-h,o-z)
9462 include 'DIMENSIONS'
9463 include 'COMMON.IOUNITS'
9464 include 'COMMON.CHAIN'
9465 include 'COMMON.DERIV'
9466 include 'COMMON.INTERACT'
9467 include 'COMMON.CONTACTS'
9468 include 'COMMON.TORSION'
9469 include 'COMMON.VAR'
9470 include 'COMMON.GEO'
9471 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
9472 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
9474 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
9475 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
9476 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
9477 C the respective energy moment and not to the cluster cumulant.
9486 iti=itortyp(itype(i))
9487 itk=itortyp(itype(k))
9488 itk1=itortyp(itype(k+1))
9489 itl=itortyp(itype(l))
9490 itj=itortyp(itype(j))
9491 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
9492 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
9493 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
9498 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
9500 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
9504 derx_turn(lll,kkk,iii)=0.0d0
9511 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
9513 cd write (2,*) 'eello6_5',eello6_5
9515 call transpose2(AEA(1,1,1),auxmat(1,1))
9516 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
9517 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
9518 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
9520 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9521 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
9522 s2 = scalar2(b1(1,itk),vtemp1(1))
9524 call transpose2(AEA(1,1,2),atemp(1,1))
9525 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
9526 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
9527 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9529 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
9530 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
9531 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
9533 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
9534 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
9535 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
9536 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
9537 ss13 = scalar2(b1(1,itk),vtemp4(1))
9538 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
9540 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
9546 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
9547 C Derivatives in gamma(i+2)
9551 call transpose2(AEA(1,1,1),auxmatd(1,1))
9552 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9553 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9554 call transpose2(AEAderg(1,1,2),atempd(1,1))
9555 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9556 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9558 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
9559 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9560 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9566 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
9567 C Derivatives in gamma(i+3)
9569 call transpose2(AEA(1,1,1),auxmatd(1,1))
9570 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9571 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
9572 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
9574 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
9575 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
9576 s2d = scalar2(b1(1,itk),vtemp1d(1))
9578 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
9579 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
9581 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
9583 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
9584 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9585 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9593 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9594 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9596 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9597 & -0.5d0*ekont*(s2d+s12d)
9599 C Derivatives in gamma(i+4)
9600 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
9601 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9602 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9604 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
9605 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
9606 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9614 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
9616 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
9618 C Derivatives in gamma(i+5)
9620 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
9621 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9622 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9624 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
9625 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
9626 s2d = scalar2(b1(1,itk),vtemp1d(1))
9628 call transpose2(AEA(1,1,2),atempd(1,1))
9629 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
9630 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9632 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
9633 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9635 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
9636 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9637 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9645 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9646 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9648 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9649 & -0.5d0*ekont*(s2d+s12d)
9651 C Cartesian derivatives
9656 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
9657 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9658 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9660 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9661 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
9663 s2d = scalar2(b1(1,itk),vtemp1d(1))
9665 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
9666 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9667 s8d = -(atempd(1,1)+atempd(2,2))*
9668 & scalar2(cc(1,1,itl),vtemp2(1))
9670 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
9672 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9673 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9680 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9683 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9687 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9688 & - 0.5d0*(s8d+s12d)
9690 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9699 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9701 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9702 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9703 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9704 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9705 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9707 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9708 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9709 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9713 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9714 cd & 16*eel_turn6_num
9716 if (j.lt.nres-1) then
9723 if (l.lt.nres-1) then
9731 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9732 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9733 cgrad ghalf=0.5d0*ggg1(ll)
9735 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9736 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9737 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9738 & +ekont*derx_turn(ll,2,1)
9739 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9740 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9741 & +ekont*derx_turn(ll,4,1)
9742 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9743 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9744 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9745 cgrad ghalf=0.5d0*ggg2(ll)
9747 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9748 & +ekont*derx_turn(ll,2,2)
9749 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9750 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9751 & +ekont*derx_turn(ll,4,2)
9752 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9753 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9754 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9759 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9764 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9770 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9775 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9779 cd write (2,*) iii,g_corr6_loc(iii)
9781 eello_turn6=ekont*eel_turn6
9782 cd write (2,*) 'ekont',ekont
9783 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9787 C-----------------------------------------------------------------------------
9788 double precision function scalar(u,v)
9789 !DIR$ INLINEALWAYS scalar
9791 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9794 double precision u(3),v(3)
9795 cd double precision sc
9803 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9806 crc-------------------------------------------------
9807 SUBROUTINE MATVEC2(A1,V1,V2)
9808 !DIR$ INLINEALWAYS MATVEC2
9810 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9812 implicit real*8 (a-h,o-z)
9813 include 'DIMENSIONS'
9814 DIMENSION A1(2,2),V1(2),V2(2)
9818 c 3 VI=VI+A1(I,K)*V1(K)
9822 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9823 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9828 C---------------------------------------
9829 SUBROUTINE MATMAT2(A1,A2,A3)
9831 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9833 implicit real*8 (a-h,o-z)
9834 include 'DIMENSIONS'
9835 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9836 c DIMENSION AI3(2,2)
9840 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9846 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9847 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9848 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9849 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9857 c-------------------------------------------------------------------------
9858 double precision function scalar2(u,v)
9859 !DIR$ INLINEALWAYS scalar2
9861 double precision u(2),v(2)
9864 scalar2=u(1)*v(1)+u(2)*v(2)
9868 C-----------------------------------------------------------------------------
9870 subroutine transpose2(a,at)
9871 !DIR$ INLINEALWAYS transpose2
9873 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9876 double precision a(2,2),at(2,2)
9883 c--------------------------------------------------------------------------
9884 subroutine transpose(n,a,at)
9887 double precision a(n,n),at(n,n)
9895 C---------------------------------------------------------------------------
9896 subroutine prodmat3(a1,a2,kk,transp,prod)
9897 !DIR$ INLINEALWAYS prodmat3
9899 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9903 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9905 crc double precision auxmat(2,2),prod_(2,2)
9908 crc call transpose2(kk(1,1),auxmat(1,1))
9909 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9910 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9912 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9913 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9914 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9915 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9916 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9917 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9918 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9919 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9922 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9923 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9925 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9926 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9927 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9928 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9929 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9930 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9931 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9932 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9935 c call transpose2(a2(1,1),a2t(1,1))
9938 crc print *,((prod_(i,j),i=1,2),j=1,2)
9939 crc print *,((prod(i,j),i=1,2),j=1,2)