1 subroutine etotal(energia)
2 implicit real*8 (a-h,o-z)
7 cMS$ATTRIBUTES C :: proc_proc
12 double precision weights_(n_ene)
14 include 'COMMON.SETUP'
15 include 'COMMON.IOUNITS'
16 double precision energia(0:n_ene)
17 include 'COMMON.LOCAL'
18 include 'COMMON.FFIELD'
19 include 'COMMON.DERIV'
20 include 'COMMON.INTERACT'
21 include 'COMMON.SBRIDGE'
22 include 'COMMON.CHAIN'
25 include 'COMMON.CONTROL'
26 include 'COMMON.TIME1'
28 c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
29 c & " nfgtasks",nfgtasks
31 if (nfgtasks.gt.1) then
37 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
38 if (fg_rank.eq.0) then
39 call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
40 c print *,"Processor",myrank," BROADCAST iorder"
41 C FG master sets up the WEIGHTS_ array which will be broadcast to the
42 C FG slaves as WEIGHTS array.
63 C FG Master broadcasts the WEIGHTS_ array
64 call MPI_Bcast(weights_(1),n_ene,
65 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
67 C FG slaves receive the WEIGHTS array
68 call MPI_Bcast(weights(1),n_ene,
69 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
91 time_Bcast=time_Bcast+MPI_Wtime()-time00
92 time_Bcastw=time_Bcastw+MPI_Wtime()-time00
93 c call chainbuild_cart
95 c write(iout,*) 'Processor',myrank,' calling etotal ipot=',ipot
96 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
98 c if (modecalc.eq.12.or.modecalc.eq.14) then
99 c call int_from_cart1(.false.)
116 C Compute the side-chain and electrostatic interaction energy
118 goto (101,102,103,104,105,106) ipot
119 C Lennard-Jones potential.
120 101 call elj(evdw,evdw_p,evdw_m)
121 cd print '(a)','Exit ELJ'
123 C Lennard-Jones-Kihara potential (shifted).
124 102 call eljk(evdw,evdw_p,evdw_m)
126 C Berne-Pechukas potential (dilated LJ, angular dependence).
127 103 call ebp(evdw,evdw_p,evdw_m)
129 C Gay-Berne potential (shifted LJ, angular dependence).
130 104 call egb(evdw,evdw_p,evdw_m)
132 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
133 105 call egbv(evdw,evdw_p,evdw_m)
135 C Soft-sphere potential
136 106 call e_softsphere(evdw)
138 C Calculate electrostatic (H-bonding) energy of the main chain.
142 C BARTEK for dfa test!
143 if (wdfa_dist.gt.0) then
148 c print*, 'edfad is finished!', edfadis
149 if (wdfa_tor.gt.0) then
154 c print*, 'edfat is finished!', edfator
155 if (wdfa_nei.gt.0) then
160 c print*, 'edfan is finished!', edfanei
161 if (wdfa_beta.gt.0) then
167 c print*, 'edfab is finished!', edfabet
169 cmc Sep-06: egb takes care of dynamic ss bonds too
171 c if (dyn_ss) call dyn_set_nss
173 c print *,"Processor",myrank," computed USCSC"
184 time_vec=time_vec+MPI_Wtime()-time01
186 time_vec=time_vec+tcpu()-time01
189 c print *,"Processor",myrank," left VEC_AND_DERIV"
192 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
193 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
194 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
195 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
197 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
198 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
199 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
200 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
202 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
211 c write (iout,*) "Soft-spheer ELEC potential"
212 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
215 c print *,"Processor",myrank," computed UELEC"
217 C Calculate excluded-volume interaction energy between peptide groups
222 call escp(evdw2,evdw2_14)
228 c write (iout,*) "Soft-sphere SCP potential"
229 call escp_soft_sphere(evdw2,evdw2_14)
232 c Calculate the bond-stretching energy
236 C Calculate the disulfide-bridge and other energy and the contributions
237 C from other distance constraints.
238 cd print *,'Calling EHPB'
240 cd print *,'EHPB exitted succesfully.'
242 C Calculate the virtual-bond-angle energy.
244 if (wang.gt.0d0) then
249 c print *,"Processor",myrank," computed UB"
251 C Calculate the SC local energy.
254 c print *,"Processor",myrank," computed USC"
256 C Calculate the virtual-bond torsional energy.
258 cd print *,'nterm=',nterm
260 call etor(etors,edihcnstr)
266 if (constr_homology.ge.1.and.waga_homology(iset).ne.0d0) then
267 call e_modeller(ehomology_constr)
268 c print *,'iset=',iset,'me=',me,ehomology_constr,
269 c & 'Processor',fg_rank,' CG group',kolor,
270 c & ' absolute rank',MyRank
272 ehomology_constr=0.0d0
276 c write(iout,*) ehomology_constr
277 c print *,"Processor",myrank," computed Utor"
279 C 6/23/01 Calculate double-torsional energy
281 if (wtor_d.gt.0) then
286 c print *,"Processor",myrank," computed Utord"
288 C 21/5/07 Calculate local sicdechain correlation energy
290 if (wsccor.gt.0.0d0) then
291 call eback_sc_corr(esccor)
295 c print *,"Processor",myrank," computed Usccorr"
297 C 12/1/95 Multi-body terms
301 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
302 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
303 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
304 cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
305 cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
312 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
313 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
314 cd write (iout,*) "multibody_hb ecorr",ecorr
316 c print *,"Processor",myrank," computed Ucorr"
318 C If performing constraint dynamics, call the constraint energy
319 C after the equilibration time
320 if(usampl.and.totT.gt.eq_time) then
321 c write (iout,*) "CALL TO ECONSTR_BACK"
330 time_enecalc=time_enecalc+MPI_Wtime()-time00
332 time_enecalc=time_enecalc+tcpu()-time00
335 c print *,"Processor",myrank," computed Uconstr"
348 energia(2)=evdw2-evdw2_14
365 energia(8)=eello_turn3
366 energia(9)=eello_turn4
373 energia(19)=edihcnstr
375 energia(20)=Uconst+Uconst_back
379 energia(24)=ehomology_constr
384 c print *," Processor",myrank," calls SUM_ENERGY"
385 call sum_energy(energia,.true.)
386 if (dyn_ss) call dyn_set_nss
387 c print *," Processor",myrank," left SUM_ENERGY"
390 time_sumene=time_sumene+MPI_Wtime()-time00
392 time_sumene=time_sumene+tcpu()-time00
397 c-------------------------------------------------------------------------------
398 subroutine sum_energy(energia,reduce)
399 implicit real*8 (a-h,o-z)
404 cMS$ATTRIBUTES C :: proc_proc
410 include 'COMMON.SETUP'
411 include 'COMMON.IOUNITS'
412 double precision energia(0:n_ene),enebuff(0:n_ene+1)
413 include 'COMMON.FFIELD'
414 include 'COMMON.DERIV'
415 include 'COMMON.INTERACT'
416 include 'COMMON.SBRIDGE'
417 include 'COMMON.CHAIN'
419 include 'COMMON.CONTROL'
420 include 'COMMON.TIME1'
423 if (nfgtasks.gt.1 .and. reduce) then
425 write (iout,*) "energies before REDUCE"
426 call enerprint(energia)
430 enebuff(i)=energia(i)
433 call MPI_Barrier(FG_COMM,IERR)
434 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
436 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
437 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
439 write (iout,*) "energies after REDUCE"
440 call enerprint(energia)
443 time_Reduce=time_Reduce+MPI_Wtime()-time00
445 if (fg_rank.eq.0) then
448 evdw=energia(22)+wsct*energia(23)
453 evdw2=energia(2)+energia(18)
469 eello_turn3=energia(8)
470 eello_turn4=energia(9)
477 edihcnstr=energia(19)
481 ehomology_constr=energia(24)
487 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
488 & +wang*ebe+wtor*etors+wscloc*escloc
489 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
490 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
491 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
492 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
493 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
496 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
497 & +wang*ebe+wtor*etors+wscloc*escloc
498 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
499 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
500 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
501 & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr
502 & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
509 if (isnan(etot).ne.0) energia(0)=1.0d+99
511 if (isnan(etot)) energia(0)=1.0d+99
516 idumm=proc_proc(etot,i)
518 call proc_proc(etot,i)
520 if(i.eq.1)energia(0)=1.0d+99
527 c-------------------------------------------------------------------------------
528 subroutine sum_gradient
529 implicit real*8 (a-h,o-z)
534 cMS$ATTRIBUTES C :: proc_proc
540 double precision gradbufc(3,maxres),gradbufx(3,maxres),
541 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
542 include 'COMMON.SETUP'
543 include 'COMMON.IOUNITS'
544 include 'COMMON.FFIELD'
545 include 'COMMON.DERIV'
546 include 'COMMON.INTERACT'
547 include 'COMMON.SBRIDGE'
548 include 'COMMON.CHAIN'
550 include 'COMMON.CONTROL'
551 include 'COMMON.TIME1'
552 include 'COMMON.MAXGRAD'
553 include 'COMMON.SCCOR'
563 write (iout,*) "sum_gradient gvdwc, gvdwx"
565 write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
566 & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
567 & (gvdwcT(j,i),j=1,3)
572 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
573 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
574 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
577 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
578 C in virtual-bond-vector coordinates
581 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
583 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
584 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
586 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
588 c write (iout,'(i5,3f10.5,2x,f10.5)')
589 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
591 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
593 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
594 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
603 gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
604 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
605 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
606 & wel_loc*gel_loc_long(j,i)+
607 & wcorr*gradcorr_long(j,i)+
608 & wcorr5*gradcorr5_long(j,i)+
609 & wcorr6*gradcorr6_long(j,i)+
610 & wturn6*gcorr6_turn_long(j,i)+
611 & wstrain*ghpbc(j,i)+
612 & wdfa_dist*gdfad(j,i)+
613 & wdfa_tor*gdfat(j,i)+
614 & wdfa_nei*gdfan(j,i)+
615 & wdfa_beta*gdfab(j,i)
621 gradbufc(j,i)=wsc*gvdwc(j,i)+
622 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
623 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
624 & wel_loc*gel_loc_long(j,i)+
625 & wcorr*gradcorr_long(j,i)+
626 & wcorr5*gradcorr5_long(j,i)+
627 & wcorr6*gradcorr6_long(j,i)+
628 & wturn6*gcorr6_turn_long(j,i)+
629 & wstrain*ghpbc(j,i)+
630 & wdfa_dist*gdfad(j,i)+
631 & wdfa_tor*gdfat(j,i)+
632 & wdfa_nei*gdfan(j,i)+
633 & wdfa_beta*gdfab(j,i)
640 gradbufc(j,i)=wsc*gvdwc(j,i)+
641 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
642 & welec*gelc_long(j,i)+
644 & wel_loc*gel_loc_long(j,i)+
645 & wcorr*gradcorr_long(j,i)+
646 & wcorr5*gradcorr5_long(j,i)+
647 & wcorr6*gradcorr6_long(j,i)+
648 & wturn6*gcorr6_turn_long(j,i)+
649 & wstrain*ghpbc(j,i)+
650 & wdfa_dist*gdfad(j,i)+
651 & wdfa_tor*gdfat(j,i)+
652 & wdfa_nei*gdfan(j,i)+
653 & wdfa_beta*gdfab(j,i)
658 if (nfgtasks.gt.1) then
661 write (iout,*) "gradbufc before allreduce"
663 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
669 gradbufc_sum(j,i)=gradbufc(j,i)
672 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
673 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
674 c time_reduce=time_reduce+MPI_Wtime()-time00
676 c write (iout,*) "gradbufc_sum after allreduce"
678 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
683 c time_allreduce=time_allreduce+MPI_Wtime()-time00
691 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
692 write (iout,*) (i," jgrad_start",jgrad_start(i),
693 & " jgrad_end ",jgrad_end(i),
694 & i=igrad_start,igrad_end)
697 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
698 c do not parallelize this part.
700 c do i=igrad_start,igrad_end
701 c do j=jgrad_start(i),jgrad_end(i)
703 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
708 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
712 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
716 write (iout,*) "gradbufc after summing"
718 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
725 write (iout,*) "gradbufc"
727 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
733 gradbufc_sum(j,i)=gradbufc(j,i)
738 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
742 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
747 c gradbufc(k,i)=0.0d0
751 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
756 write (iout,*) "gradbufc after summing"
758 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
766 gradbufc(k,nres)=0.0d0
771 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
772 & wel_loc*gel_loc(j,i)+
773 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
774 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
775 & wel_loc*gel_loc_long(j,i)+
776 & wcorr*gradcorr_long(j,i)+
777 & wcorr5*gradcorr5_long(j,i)+
778 & wcorr6*gradcorr6_long(j,i)+
779 & wturn6*gcorr6_turn_long(j,i))+
781 & wcorr*gradcorr(j,i)+
782 & wturn3*gcorr3_turn(j,i)+
783 & wturn4*gcorr4_turn(j,i)+
784 & wcorr5*gradcorr5(j,i)+
785 & wcorr6*gradcorr6(j,i)+
786 & wturn6*gcorr6_turn(j,i)+
787 & wsccor*gsccorc(j,i)
788 & +wscloc*gscloc(j,i)
790 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
791 & wel_loc*gel_loc(j,i)+
792 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
793 & welec*gelc_long(j,i)+
794 & wel_loc*gel_loc_long(j,i)+
795 & wcorr*gcorr_long(j,i)+
796 & wcorr5*gradcorr5_long(j,i)+
797 & wcorr6*gradcorr6_long(j,i)+
798 & wturn6*gcorr6_turn_long(j,i))+
800 & wcorr*gradcorr(j,i)+
801 & wturn3*gcorr3_turn(j,i)+
802 & wturn4*gcorr4_turn(j,i)+
803 & wcorr5*gradcorr5(j,i)+
804 & wcorr6*gradcorr6(j,i)+
805 & wturn6*gcorr6_turn(j,i)+
806 & wsccor*gsccorc(j,i)
807 & +wscloc*gscloc(j,i)
810 gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
811 & wscp*gradx_scp(j,i)+
813 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
814 & wsccor*gsccorx(j,i)
815 & +wscloc*gsclocx(j,i)
817 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
819 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
820 & wsccor*gsccorx(j,i)
821 & +wscloc*gsclocx(j,i)
825 if (constr_homology.gt.0.and.waga_homology(iset).ne.0d0) then
828 gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
829 gradx(j,i,icg)=gradx(j,i,icg)+duscdiffx(j,i)
834 write (iout,*) "gloc before adding corr"
836 write (iout,*) i,gloc(i,icg)
840 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
841 & +wcorr5*g_corr5_loc(i)
842 & +wcorr6*g_corr6_loc(i)
843 & +wturn4*gel_loc_turn4(i)
844 & +wturn3*gel_loc_turn3(i)
845 & +wturn6*gel_loc_turn6(i)
846 & +wel_loc*gel_loc_loc(i)
849 write (iout,*) "gloc after adding corr"
851 write (iout,*) i,gloc(i,icg)
855 if (nfgtasks.gt.1) then
858 gradbufc(j,i)=gradc(j,i,icg)
859 gradbufx(j,i)=gradx(j,i,icg)
863 glocbuf(i)=gloc(i,icg)
866 write (iout,*) "gloc_sc before reduce"
869 write (iout,*) i,j,gloc_sc(j,i,icg)
875 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
879 call MPI_Barrier(FG_COMM,IERR)
880 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
882 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
883 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
884 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
885 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
886 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
887 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
888 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
889 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
890 time_reduce=time_reduce+MPI_Wtime()-time00
892 write (iout,*) "gloc_sc after reduce"
895 write (iout,*) i,j,gloc_sc(j,i,icg)
900 write (iout,*) "gloc after reduce"
902 write (iout,*) i,gloc(i,icg)
907 if (gnorm_check) then
909 c Compute the maximum elements of the gradient
919 gcorr3_turn_max=0.0d0
920 gcorr4_turn_max=0.0d0
923 gcorr6_turn_max=0.0d0
933 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
934 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
936 gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
937 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
939 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
940 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
941 & gvdwc_scp_max=gvdwc_scp_norm
942 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
943 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
944 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
945 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
946 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
947 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
948 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
949 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
950 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
951 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
952 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
953 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
954 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
956 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
957 & gcorr3_turn_max=gcorr3_turn_norm
958 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
960 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
961 & gcorr4_turn_max=gcorr4_turn_norm
962 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
963 if (gradcorr5_norm.gt.gradcorr5_max)
964 & gradcorr5_max=gradcorr5_norm
965 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
966 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
967 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
969 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
970 & gcorr6_turn_max=gcorr6_turn_norm
971 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
972 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
973 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
974 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
975 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
976 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
978 gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
979 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
981 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
982 if (gradx_scp_norm.gt.gradx_scp_max)
983 & gradx_scp_max=gradx_scp_norm
984 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
985 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
986 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
987 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
988 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
989 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
990 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
991 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
995 open(istat,file=statname,position="append")
997 open(istat,file=statname,access="append")
999 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
1000 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
1001 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
1002 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
1003 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
1004 & gsccorx_max,gsclocx_max
1006 if (gvdwc_max.gt.1.0d4) then
1007 write (iout,*) "gvdwc gvdwx gradb gradbx"
1009 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
1010 & gradb(j,i),gradbx(j,i),j=1,3)
1012 call pdbout(0.0d0,'cipiszcze',iout)
1018 write (iout,*) "gradc gradx gloc"
1020 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
1021 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
1026 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
1028 time_sumgradient=time_sumgradient+tcpu()-time01
1033 c-------------------------------------------------------------------------------
1034 subroutine rescale_weights(t_bath)
1035 implicit real*8 (a-h,o-z)
1036 include 'DIMENSIONS'
1037 include 'COMMON.IOUNITS'
1038 include 'COMMON.FFIELD'
1039 include 'COMMON.SBRIDGE'
1040 double precision kfac /2.4d0/
1041 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
1043 c facT=2*temp0/(t_bath+temp0)
1044 if (rescale_mode.eq.0) then
1050 else if (rescale_mode.eq.1) then
1051 facT=kfac/(kfac-1.0d0+t_bath/temp0)
1052 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
1053 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
1054 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
1055 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
1056 else if (rescale_mode.eq.2) then
1062 facT=licznik/dlog(dexp(x)+dexp(-x))
1063 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
1064 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
1065 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
1066 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
1068 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
1069 write (*,*) "Wrong RESCALE_MODE",rescale_mode
1071 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1075 welec=weights(3)*fact
1076 wcorr=weights(4)*fact3
1077 wcorr5=weights(5)*fact4
1078 wcorr6=weights(6)*fact5
1079 wel_loc=weights(7)*fact2
1080 wturn3=weights(8)*fact2
1081 wturn4=weights(9)*fact3
1082 wturn6=weights(10)*fact5
1083 wtor=weights(13)*fact
1084 wtor_d=weights(14)*fact2
1085 wsccor=weights(21)*fact
1088 wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1092 C------------------------------------------------------------------------
1093 subroutine enerprint(energia)
1094 implicit real*8 (a-h,o-z)
1095 include 'DIMENSIONS'
1096 include 'COMMON.IOUNITS'
1097 include 'COMMON.FFIELD'
1098 include 'COMMON.SBRIDGE'
1100 double precision energia(0:n_ene)
1103 evdw=energia(22)+wsct*energia(23)
1109 evdw2=energia(2)+energia(18)
1121 eello_turn3=energia(8)
1122 eello_turn4=energia(9)
1123 eello_turn6=energia(10)
1129 edihcnstr=energia(19)
1133 ehomology_constr=energia(24)
1135 edfadis = energia(25)
1136 edfator = energia(26)
1137 edfanei = energia(27)
1138 edfabet = energia(28)
1141 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1142 & estr,wbond,ebe,wang,
1143 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1145 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1146 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1147 & edihcnstr,ehomology_constr, ebr*nss,
1148 & Uconst,edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
1149 & edfabet,wdfa_beta,etot
1150 10 format (/'Virtual-chain energies:'//
1151 & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
1152 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
1153 & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
1154 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
1155 & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
1156 & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
1157 & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
1158 & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
1159 & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
1160 & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
1161 & ' (SS bridges & dist. cnstr.)'/
1162 & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1163 & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1164 & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1165 & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
1166 & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
1167 & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
1168 & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
1169 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
1170 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1171 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1172 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1173 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1174 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
1175 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
1176 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA NCa energy)'/
1177 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA Beta energy)'/
1178 & 'ETOT= ',1pE16.6,' (total)')
1180 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1181 & estr,wbond,ebe,wang,
1182 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1184 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1185 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1186 & ehomology_constr,ebr*nss,Uconst,edfadis,wdfa_dist,edfator,
1187 & wdfa_tor,edfanei,wdfa_nei,edfabet,wdfa_beta,
1189 10 format (/'Virtual-chain energies:'//
1190 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1191 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1192 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1193 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1194 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1195 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1196 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1197 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1198 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1199 & ' (SS bridges & dist. cnstr.)'/
1200 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1201 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1202 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1203 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1204 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1205 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1206 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1207 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1208 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1209 & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
1210 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1211 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1212 & 'EDFAD= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA distance energy)'/
1213 & 'EDFAT= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA torsion energy)'/
1214 & 'EDFAN= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA NCa energy)'/
1215 & 'EDFAB= ',1pE16.6,' WEIGHT=',1pD16.6,' (DFA Beta energy)'/
1216 & 'ETOT= ',1pE16.6,' (total)')
1220 C-----------------------------------------------------------------------
1221 subroutine elj(evdw,evdw_p,evdw_m)
1223 C This subroutine calculates the interaction energy of nonbonded side chains
1224 C assuming the LJ potential of interaction.
1226 implicit real*8 (a-h,o-z)
1227 include 'DIMENSIONS'
1228 parameter (accur=1.0d-10)
1229 include 'COMMON.GEO'
1230 include 'COMMON.VAR'
1231 include 'COMMON.LOCAL'
1232 include 'COMMON.CHAIN'
1233 include 'COMMON.DERIV'
1234 include 'COMMON.INTERACT'
1235 include 'COMMON.TORSION'
1236 include 'COMMON.SBRIDGE'
1237 include 'COMMON.NAMES'
1238 include 'COMMON.IOUNITS'
1239 include 'COMMON.CONTACTS'
1241 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1243 do i=iatsc_s,iatsc_e
1252 C Calculate SC interaction energy.
1254 do iint=1,nint_gr(i)
1255 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1256 cd & 'iend=',iend(i,iint)
1257 do j=istart(i,iint),iend(i,iint)
1262 C Change 12/1/95 to calculate four-body interactions
1263 rij=xj*xj+yj*yj+zj*zj
1265 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1266 eps0ij=eps(itypi,itypj)
1268 e1=fac*fac*aa(itypi,itypj)
1269 e2=fac*bb(itypi,itypj)
1271 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1272 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1273 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1274 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1275 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1276 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1278 if (bb(itypi,itypj).gt.0) then
1279 evdw_p=evdw_p+evdwij
1281 evdw_m=evdw_m+evdwij
1287 C Calculate the components of the gradient in DC and X
1289 fac=-rrij*(e1+evdwij)
1294 if (bb(itypi,itypj).gt.0.0d0) then
1296 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1297 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1298 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1299 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1303 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1304 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1305 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1306 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1311 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1312 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1313 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1314 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1319 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1323 C 12/1/95, revised on 5/20/97
1325 C Calculate the contact function. The ith column of the array JCONT will
1326 C contain the numbers of atoms that make contacts with the atom I (of numbers
1327 C greater than I). The arrays FACONT and GACONT will contain the values of
1328 C the contact function and its derivative.
1330 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1331 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1332 C Uncomment next line, if the correlation interactions are contact function only
1333 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1335 sigij=sigma(itypi,itypj)
1336 r0ij=rs0(itypi,itypj)
1338 C Check whether the SC's are not too far to make a contact.
1341 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1342 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1344 if (fcont.gt.0.0D0) then
1345 C If the SC-SC distance if close to sigma, apply spline.
1346 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1347 cAdam & fcont1,fprimcont1)
1348 cAdam fcont1=1.0d0-fcont1
1349 cAdam if (fcont1.gt.0.0d0) then
1350 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1351 cAdam fcont=fcont*fcont1
1353 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1354 cga eps0ij=1.0d0/dsqrt(eps0ij)
1356 cga gg(k)=gg(k)*eps0ij
1358 cga eps0ij=-evdwij*eps0ij
1359 C Uncomment for AL's type of SC correlation interactions.
1360 cadam eps0ij=-evdwij
1361 num_conti=num_conti+1
1362 jcont(num_conti,i)=j
1363 facont(num_conti,i)=fcont*eps0ij
1364 fprimcont=eps0ij*fprimcont/rij
1366 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1367 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1368 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1369 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1370 gacont(1,num_conti,i)=-fprimcont*xj
1371 gacont(2,num_conti,i)=-fprimcont*yj
1372 gacont(3,num_conti,i)=-fprimcont*zj
1373 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1374 cd write (iout,'(2i3,3f10.5)')
1375 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1381 num_cont(i)=num_conti
1385 gvdwc(j,i)=expon*gvdwc(j,i)
1386 gvdwx(j,i)=expon*gvdwx(j,i)
1389 C******************************************************************************
1393 C To save time, the factor of EXPON has been extracted from ALL components
1394 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1397 C******************************************************************************
1400 C-----------------------------------------------------------------------------
1401 subroutine eljk(evdw,evdw_p,evdw_m)
1403 C This subroutine calculates the interaction energy of nonbonded side chains
1404 C assuming the LJK potential of interaction.
1406 implicit real*8 (a-h,o-z)
1407 include 'DIMENSIONS'
1408 include 'COMMON.GEO'
1409 include 'COMMON.VAR'
1410 include 'COMMON.LOCAL'
1411 include 'COMMON.CHAIN'
1412 include 'COMMON.DERIV'
1413 include 'COMMON.INTERACT'
1414 include 'COMMON.IOUNITS'
1415 include 'COMMON.NAMES'
1418 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1420 do i=iatsc_s,iatsc_e
1427 C Calculate SC interaction energy.
1429 do iint=1,nint_gr(i)
1430 do j=istart(i,iint),iend(i,iint)
1435 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1436 fac_augm=rrij**expon
1437 e_augm=augm(itypi,itypj)*fac_augm
1438 r_inv_ij=dsqrt(rrij)
1440 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1441 fac=r_shift_inv**expon
1442 e1=fac*fac*aa(itypi,itypj)
1443 e2=fac*bb(itypi,itypj)
1445 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1446 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1447 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1448 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1449 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1450 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1451 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1453 if (bb(itypi,itypj).gt.0) then
1454 evdw_p=evdw_p+evdwij
1456 evdw_m=evdw_m+evdwij
1462 C Calculate the components of the gradient in DC and X
1464 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1469 if (bb(itypi,itypj).gt.0.0d0) then
1471 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1472 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1473 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1474 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1478 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1479 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1480 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1481 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1486 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1487 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1488 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1489 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1494 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1502 gvdwc(j,i)=expon*gvdwc(j,i)
1503 gvdwx(j,i)=expon*gvdwx(j,i)
1508 C-----------------------------------------------------------------------------
1509 subroutine ebp(evdw,evdw_p,evdw_m)
1511 C This subroutine calculates the interaction energy of nonbonded side chains
1512 C assuming the Berne-Pechukas potential of interaction.
1514 implicit real*8 (a-h,o-z)
1515 include 'DIMENSIONS'
1516 include 'COMMON.GEO'
1517 include 'COMMON.VAR'
1518 include 'COMMON.LOCAL'
1519 include 'COMMON.CHAIN'
1520 include 'COMMON.DERIV'
1521 include 'COMMON.NAMES'
1522 include 'COMMON.INTERACT'
1523 include 'COMMON.IOUNITS'
1524 include 'COMMON.CALC'
1525 common /srutu/ icall
1526 c double precision rrsave(maxdim)
1529 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1531 c if (icall.eq.0) then
1537 do i=iatsc_s,iatsc_e
1543 dxi=dc_norm(1,nres+i)
1544 dyi=dc_norm(2,nres+i)
1545 dzi=dc_norm(3,nres+i)
1546 c dsci_inv=dsc_inv(itypi)
1547 dsci_inv=vbld_inv(i+nres)
1549 C Calculate SC interaction energy.
1551 do iint=1,nint_gr(i)
1552 do j=istart(i,iint),iend(i,iint)
1555 c dscj_inv=dsc_inv(itypj)
1556 dscj_inv=vbld_inv(j+nres)
1557 chi1=chi(itypi,itypj)
1558 chi2=chi(itypj,itypi)
1565 alf12=0.5D0*(alf1+alf2)
1566 C For diagnostics only!!!
1579 dxj=dc_norm(1,nres+j)
1580 dyj=dc_norm(2,nres+j)
1581 dzj=dc_norm(3,nres+j)
1582 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1583 cd if (icall.eq.0) then
1589 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1591 C Calculate whole angle-dependent part of epsilon and contributions
1592 C to its derivatives
1593 fac=(rrij*sigsq)**expon2
1594 e1=fac*fac*aa(itypi,itypj)
1595 e2=fac*bb(itypi,itypj)
1596 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1597 eps2der=evdwij*eps3rt
1598 eps3der=evdwij*eps2rt
1599 evdwij=evdwij*eps2rt*eps3rt
1601 if (bb(itypi,itypj).gt.0) then
1602 evdw_p=evdw_p+evdwij
1604 evdw_m=evdw_m+evdwij
1610 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1611 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1612 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1613 cd & restyp(itypi),i,restyp(itypj),j,
1614 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1615 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1616 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1619 C Calculate gradient components.
1620 e1=e1*eps1*eps2rt**2*eps3rt**2
1621 fac=-expon*(e1+evdwij)
1624 C Calculate radial part of the gradient
1628 C Calculate the angular part of the gradient and sum add the contributions
1629 C to the appropriate components of the Cartesian gradient.
1631 if (bb(itypi,itypj).gt.0) then
1645 C-----------------------------------------------------------------------------
1646 subroutine egb(evdw,evdw_p,evdw_m)
1648 C This subroutine calculates the interaction energy of nonbonded side chains
1649 C assuming the Gay-Berne potential of interaction.
1651 implicit real*8 (a-h,o-z)
1652 include 'DIMENSIONS'
1653 include 'COMMON.GEO'
1654 include 'COMMON.VAR'
1655 include 'COMMON.LOCAL'
1656 include 'COMMON.CHAIN'
1657 include 'COMMON.DERIV'
1658 include 'COMMON.NAMES'
1659 include 'COMMON.INTERACT'
1660 include 'COMMON.IOUNITS'
1661 include 'COMMON.CALC'
1662 include 'COMMON.CONTROL'
1663 include 'COMMON.SBRIDGE'
1666 ccccc energy_dec=.false.
1667 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1672 c if (icall.eq.0) lprn=.false.
1674 do i=iatsc_s,iatsc_e
1680 dxi=dc_norm(1,nres+i)
1681 dyi=dc_norm(2,nres+i)
1682 dzi=dc_norm(3,nres+i)
1683 c dsci_inv=dsc_inv(itypi)
1684 dsci_inv=vbld_inv(i+nres)
1685 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1686 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1688 C Calculate SC interaction energy.
1690 do iint=1,nint_gr(i)
1691 do j=istart(i,iint),iend(i,iint)
1692 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1693 call dyn_ssbond_ene(i,j,evdwij)
1695 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
1696 & 'evdw',i,j,evdwij,' ss'
1700 c dscj_inv=dsc_inv(itypj)
1701 dscj_inv=vbld_inv(j+nres)
1702 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1703 c & 1.0d0/vbld(j+nres)
1704 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1705 sig0ij=sigma(itypi,itypj)
1706 chi1=chi(itypi,itypj)
1707 chi2=chi(itypj,itypi)
1714 alf12=0.5D0*(alf1+alf2)
1715 C For diagnostics only!!!
1728 dxj=dc_norm(1,nres+j)
1729 dyj=dc_norm(2,nres+j)
1730 dzj=dc_norm(3,nres+j)
1731 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1732 c write (iout,*) "j",j," dc_norm",
1733 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1734 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1736 C Calculate angle-dependent terms of energy and contributions to their
1740 sig=sig0ij*dsqrt(sigsq)
1741 rij_shift=1.0D0/rij-sig+sig0ij
1742 c for diagnostics; uncomment
1743 c rij_shift=1.2*sig0ij
1744 C I hate to put IF's in the loops, but here don't have another choice!!!!
1745 if (rij_shift.le.0.0D0) then
1747 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1748 cd & restyp(itypi),i,restyp(itypj),j,
1749 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1753 c---------------------------------------------------------------
1754 rij_shift=1.0D0/rij_shift
1755 fac=rij_shift**expon
1756 e1=fac*fac*aa(itypi,itypj)
1757 e2=fac*bb(itypi,itypj)
1758 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1759 eps2der=evdwij*eps3rt
1760 eps3der=evdwij*eps2rt
1761 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1762 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1763 evdwij=evdwij*eps2rt*eps3rt
1765 if (bb(itypi,itypj).gt.0) then
1766 evdw_p=evdw_p+evdwij
1768 evdw_m=evdw_m+evdwij
1774 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1775 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1776 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1777 & restyp(itypi),i,restyp(itypj),j,
1778 & epsi,sigm,chi1,chi2,chip1,chip2,
1779 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1780 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1784 if (energy_dec) then
1785 write (iout,'(a6,2i5,0pf7.3)') 'evdw',i,j,evdwij
1788 C Calculate gradient components.
1789 e1=e1*eps1*eps2rt**2*eps3rt**2
1790 fac=-expon*(e1+evdwij)*rij_shift
1794 C Calculate the radial part of the gradient
1798 C Calculate angular part of the gradient.
1800 if (bb(itypi,itypj).gt.0) then
1812 c write (iout,*) "Number of loop steps in EGB:",ind
1813 cccc energy_dec=.false.
1816 C-----------------------------------------------------------------------------
1817 subroutine egbv(evdw,evdw_p,evdw_m)
1819 C This subroutine calculates the interaction energy of nonbonded side chains
1820 C assuming the Gay-Berne-Vorobjev potential of interaction.
1822 implicit real*8 (a-h,o-z)
1823 include 'DIMENSIONS'
1824 include 'COMMON.GEO'
1825 include 'COMMON.VAR'
1826 include 'COMMON.LOCAL'
1827 include 'COMMON.CHAIN'
1828 include 'COMMON.DERIV'
1829 include 'COMMON.NAMES'
1830 include 'COMMON.INTERACT'
1831 include 'COMMON.IOUNITS'
1832 include 'COMMON.CALC'
1833 common /srutu/ icall
1836 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1839 c if (icall.eq.0) lprn=.true.
1841 do i=iatsc_s,iatsc_e
1847 dxi=dc_norm(1,nres+i)
1848 dyi=dc_norm(2,nres+i)
1849 dzi=dc_norm(3,nres+i)
1850 c dsci_inv=dsc_inv(itypi)
1851 dsci_inv=vbld_inv(i+nres)
1853 C Calculate SC interaction energy.
1855 do iint=1,nint_gr(i)
1856 do j=istart(i,iint),iend(i,iint)
1859 c dscj_inv=dsc_inv(itypj)
1860 dscj_inv=vbld_inv(j+nres)
1861 sig0ij=sigma(itypi,itypj)
1862 r0ij=r0(itypi,itypj)
1863 chi1=chi(itypi,itypj)
1864 chi2=chi(itypj,itypi)
1871 alf12=0.5D0*(alf1+alf2)
1872 C For diagnostics only!!!
1885 dxj=dc_norm(1,nres+j)
1886 dyj=dc_norm(2,nres+j)
1887 dzj=dc_norm(3,nres+j)
1888 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1890 C Calculate angle-dependent terms of energy and contributions to their
1894 sig=sig0ij*dsqrt(sigsq)
1895 rij_shift=1.0D0/rij-sig+r0ij
1896 C I hate to put IF's in the loops, but here don't have another choice!!!!
1897 if (rij_shift.le.0.0D0) then
1902 c---------------------------------------------------------------
1903 rij_shift=1.0D0/rij_shift
1904 fac=rij_shift**expon
1905 e1=fac*fac*aa(itypi,itypj)
1906 e2=fac*bb(itypi,itypj)
1907 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1908 eps2der=evdwij*eps3rt
1909 eps3der=evdwij*eps2rt
1910 fac_augm=rrij**expon
1911 e_augm=augm(itypi,itypj)*fac_augm
1912 evdwij=evdwij*eps2rt*eps3rt
1914 if (bb(itypi,itypj).gt.0) then
1915 evdw_p=evdw_p+evdwij+e_augm
1917 evdw_m=evdw_m+evdwij+e_augm
1920 evdw=evdw+evdwij+e_augm
1923 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1924 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1925 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1926 & restyp(itypi),i,restyp(itypj),j,
1927 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1928 & chi1,chi2,chip1,chip2,
1929 & eps1,eps2rt**2,eps3rt**2,
1930 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1933 C Calculate gradient components.
1934 e1=e1*eps1*eps2rt**2*eps3rt**2
1935 fac=-expon*(e1+evdwij)*rij_shift
1937 fac=rij*fac-2*expon*rrij*e_augm
1938 C Calculate the radial part of the gradient
1942 C Calculate angular part of the gradient.
1944 if (bb(itypi,itypj).gt.0) then
1956 C-----------------------------------------------------------------------------
1957 subroutine sc_angular
1958 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1959 C om12. Called by ebp, egb, and egbv.
1961 include 'COMMON.CALC'
1962 include 'COMMON.IOUNITS'
1966 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1967 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1968 om12=dxi*dxj+dyi*dyj+dzi*dzj
1970 C Calculate eps1(om12) and its derivative in om12
1971 faceps1=1.0D0-om12*chiom12
1972 faceps1_inv=1.0D0/faceps1
1973 eps1=dsqrt(faceps1_inv)
1974 C Following variable is eps1*deps1/dom12
1975 eps1_om12=faceps1_inv*chiom12
1980 c write (iout,*) "om12",om12," eps1",eps1
1981 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1986 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1987 sigsq=1.0D0-facsig*faceps1_inv
1988 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1989 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1990 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1996 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1997 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1999 C Calculate eps2 and its derivatives in om1, om2, and om12.
2002 chipom12=chip12*om12
2003 facp=1.0D0-om12*chipom12
2005 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
2006 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
2007 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
2008 C Following variable is the square root of eps2
2009 eps2rt=1.0D0-facp1*facp_inv
2010 C Following three variables are the derivatives of the square root of eps
2011 C in om1, om2, and om12.
2012 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
2013 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
2014 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
2015 C Evaluate the "asymmetric" factor in the VDW constant, eps3
2016 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
2017 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
2018 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
2019 c & " eps2rt_om12",eps2rt_om12
2020 C Calculate whole angle-dependent part of epsilon and contributions
2021 C to its derivatives
2025 C----------------------------------------------------------------------------
2026 subroutine sc_grad_T
2027 implicit real*8 (a-h,o-z)
2028 include 'DIMENSIONS'
2029 include 'COMMON.CHAIN'
2030 include 'COMMON.DERIV'
2031 include 'COMMON.CALC'
2032 include 'COMMON.IOUNITS'
2033 double precision dcosom1(3),dcosom2(3)
2034 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2035 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2036 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2037 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2041 c eom12=evdwij*eps1_om12
2043 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2044 c & " sigder",sigder
2045 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2046 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2048 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2049 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2052 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2054 c write (iout,*) "gg",(gg(k),k=1,3)
2056 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
2057 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2058 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2059 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
2060 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2061 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2062 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2063 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2064 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2065 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2068 C Calculate the components of the gradient in DC and X
2072 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2076 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
2077 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
2082 C----------------------------------------------------------------------------
2084 implicit real*8 (a-h,o-z)
2085 include 'DIMENSIONS'
2086 include 'COMMON.CHAIN'
2087 include 'COMMON.DERIV'
2088 include 'COMMON.CALC'
2089 include 'COMMON.IOUNITS'
2090 double precision dcosom1(3),dcosom2(3)
2091 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
2092 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
2093 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
2094 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
2098 c eom12=evdwij*eps1_om12
2100 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
2101 c & " sigder",sigder
2102 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2103 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2105 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2106 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2109 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2111 c write (iout,*) "gg",(gg(k),k=1,3)
2113 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2114 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2115 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2116 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2117 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2118 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2119 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2120 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2121 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2122 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2125 C Calculate the components of the gradient in DC and X
2129 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2133 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2134 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2138 C-----------------------------------------------------------------------
2139 subroutine e_softsphere(evdw)
2141 C This subroutine calculates the interaction energy of nonbonded side chains
2142 C assuming the LJ potential of interaction.
2144 implicit real*8 (a-h,o-z)
2145 include 'DIMENSIONS'
2146 parameter (accur=1.0d-10)
2147 include 'COMMON.GEO'
2148 include 'COMMON.VAR'
2149 include 'COMMON.LOCAL'
2150 include 'COMMON.CHAIN'
2151 include 'COMMON.DERIV'
2152 include 'COMMON.INTERACT'
2153 include 'COMMON.TORSION'
2154 include 'COMMON.SBRIDGE'
2155 include 'COMMON.NAMES'
2156 include 'COMMON.IOUNITS'
2157 include 'COMMON.CONTACTS'
2159 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2161 do i=iatsc_s,iatsc_e
2168 C Calculate SC interaction energy.
2170 do iint=1,nint_gr(i)
2171 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2172 cd & 'iend=',iend(i,iint)
2173 do j=istart(i,iint),iend(i,iint)
2178 rij=xj*xj+yj*yj+zj*zj
2179 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2180 r0ij=r0(itypi,itypj)
2182 c print *,i,j,r0ij,dsqrt(rij)
2183 if (rij.lt.r0ijsq) then
2184 evdwij=0.25d0*(rij-r0ijsq)**2
2192 C Calculate the components of the gradient in DC and X
2198 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2199 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2200 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2201 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2205 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2213 C--------------------------------------------------------------------------
2214 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2217 C Soft-sphere potential of p-p interaction
2219 implicit real*8 (a-h,o-z)
2220 include 'DIMENSIONS'
2221 include 'COMMON.CONTROL'
2222 include 'COMMON.IOUNITS'
2223 include 'COMMON.GEO'
2224 include 'COMMON.VAR'
2225 include 'COMMON.LOCAL'
2226 include 'COMMON.CHAIN'
2227 include 'COMMON.DERIV'
2228 include 'COMMON.INTERACT'
2229 include 'COMMON.CONTACTS'
2230 include 'COMMON.TORSION'
2231 include 'COMMON.VECTORS'
2232 include 'COMMON.FFIELD'
2234 cd write(iout,*) 'In EELEC_soft_sphere'
2241 do i=iatel_s,iatel_e
2245 xmedi=c(1,i)+0.5d0*dxi
2246 ymedi=c(2,i)+0.5d0*dyi
2247 zmedi=c(3,i)+0.5d0*dzi
2249 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2250 do j=ielstart(i),ielend(i)
2254 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2255 r0ij=rpp(iteli,itelj)
2260 xj=c(1,j)+0.5D0*dxj-xmedi
2261 yj=c(2,j)+0.5D0*dyj-ymedi
2262 zj=c(3,j)+0.5D0*dzj-zmedi
2263 rij=xj*xj+yj*yj+zj*zj
2264 if (rij.lt.r0ijsq) then
2265 evdw1ij=0.25d0*(rij-r0ijsq)**2
2273 C Calculate contributions to the Cartesian gradient.
2279 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2280 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2283 * Loop over residues i+1 thru j-1.
2287 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2292 cgrad do i=nnt,nct-1
2294 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2296 cgrad do j=i+1,nct-1
2298 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2304 c------------------------------------------------------------------------------
2305 subroutine vec_and_deriv
2306 implicit real*8 (a-h,o-z)
2307 include 'DIMENSIONS'
2311 include 'COMMON.IOUNITS'
2312 include 'COMMON.GEO'
2313 include 'COMMON.VAR'
2314 include 'COMMON.LOCAL'
2315 include 'COMMON.CHAIN'
2316 include 'COMMON.VECTORS'
2317 include 'COMMON.SETUP'
2318 include 'COMMON.TIME1'
2319 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2320 C Compute the local reference systems. For reference system (i), the
2321 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2322 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2324 do i=ivec_start,ivec_end
2328 if (i.eq.nres-1) then
2329 C Case of the last full residue
2330 C Compute the Z-axis
2331 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2332 costh=dcos(pi-theta(nres))
2333 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2337 C Compute the derivatives of uz
2339 uzder(2,1,1)=-dc_norm(3,i-1)
2340 uzder(3,1,1)= dc_norm(2,i-1)
2341 uzder(1,2,1)= dc_norm(3,i-1)
2343 uzder(3,2,1)=-dc_norm(1,i-1)
2344 uzder(1,3,1)=-dc_norm(2,i-1)
2345 uzder(2,3,1)= dc_norm(1,i-1)
2348 uzder(2,1,2)= dc_norm(3,i)
2349 uzder(3,1,2)=-dc_norm(2,i)
2350 uzder(1,2,2)=-dc_norm(3,i)
2352 uzder(3,2,2)= dc_norm(1,i)
2353 uzder(1,3,2)= dc_norm(2,i)
2354 uzder(2,3,2)=-dc_norm(1,i)
2356 C Compute the Y-axis
2359 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2361 C Compute the derivatives of uy
2364 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2365 & -dc_norm(k,i)*dc_norm(j,i-1)
2366 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2368 uyder(j,j,1)=uyder(j,j,1)-costh
2369 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2374 uygrad(l,k,j,i)=uyder(l,k,j)
2375 uzgrad(l,k,j,i)=uzder(l,k,j)
2379 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2380 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2381 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2382 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2385 C Compute the Z-axis
2386 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2387 costh=dcos(pi-theta(i+2))
2388 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2392 C Compute the derivatives of uz
2394 uzder(2,1,1)=-dc_norm(3,i+1)
2395 uzder(3,1,1)= dc_norm(2,i+1)
2396 uzder(1,2,1)= dc_norm(3,i+1)
2398 uzder(3,2,1)=-dc_norm(1,i+1)
2399 uzder(1,3,1)=-dc_norm(2,i+1)
2400 uzder(2,3,1)= dc_norm(1,i+1)
2403 uzder(2,1,2)= dc_norm(3,i)
2404 uzder(3,1,2)=-dc_norm(2,i)
2405 uzder(1,2,2)=-dc_norm(3,i)
2407 uzder(3,2,2)= dc_norm(1,i)
2408 uzder(1,3,2)= dc_norm(2,i)
2409 uzder(2,3,2)=-dc_norm(1,i)
2411 C Compute the Y-axis
2414 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2416 C Compute the derivatives of uy
2419 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2420 & -dc_norm(k,i)*dc_norm(j,i+1)
2421 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2423 uyder(j,j,1)=uyder(j,j,1)-costh
2424 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2429 uygrad(l,k,j,i)=uyder(l,k,j)
2430 uzgrad(l,k,j,i)=uzder(l,k,j)
2434 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2435 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2436 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2437 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2441 vbld_inv_temp(1)=vbld_inv(i+1)
2442 if (i.lt.nres-1) then
2443 vbld_inv_temp(2)=vbld_inv(i+2)
2445 vbld_inv_temp(2)=vbld_inv(i)
2450 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2451 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2456 #if defined(PARVEC) && defined(MPI)
2457 if (nfgtasks1.gt.1) then
2459 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2460 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2461 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2462 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2463 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2465 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2466 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2468 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2469 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2470 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2471 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2472 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2473 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2474 time_gather=time_gather+MPI_Wtime()-time00
2476 c if (fg_rank.eq.0) then
2477 c write (iout,*) "Arrays UY and UZ"
2479 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2486 C-----------------------------------------------------------------------------
2487 subroutine check_vecgrad
2488 implicit real*8 (a-h,o-z)
2489 include 'DIMENSIONS'
2490 include 'COMMON.IOUNITS'
2491 include 'COMMON.GEO'
2492 include 'COMMON.VAR'
2493 include 'COMMON.LOCAL'
2494 include 'COMMON.CHAIN'
2495 include 'COMMON.VECTORS'
2496 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2497 dimension uyt(3,maxres),uzt(3,maxres)
2498 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2499 double precision delta /1.0d-7/
2502 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2503 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2504 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2505 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2506 cd & (dc_norm(if90,i),if90=1,3)
2507 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2508 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2509 cd write(iout,'(a)')
2515 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2516 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2529 cd write (iout,*) 'i=',i
2531 erij(k)=dc_norm(k,i)
2535 dc_norm(k,i)=erij(k)
2537 dc_norm(j,i)=dc_norm(j,i)+delta
2538 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2540 c dc_norm(k,i)=dc_norm(k,i)/fac
2542 c write (iout,*) (dc_norm(k,i),k=1,3)
2543 c write (iout,*) (erij(k),k=1,3)
2546 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2547 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2548 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2549 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2551 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2552 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2553 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2556 dc_norm(k,i)=erij(k)
2559 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2560 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2561 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2562 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2563 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2564 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2565 cd write (iout,'(a)')
2570 C--------------------------------------------------------------------------
2571 subroutine set_matrices
2572 implicit real*8 (a-h,o-z)
2573 include 'DIMENSIONS'
2576 include "COMMON.SETUP"
2578 integer status(MPI_STATUS_SIZE)
2580 include 'COMMON.IOUNITS'
2581 include 'COMMON.GEO'
2582 include 'COMMON.VAR'
2583 include 'COMMON.LOCAL'
2584 include 'COMMON.CHAIN'
2585 include 'COMMON.DERIV'
2586 include 'COMMON.INTERACT'
2587 include 'COMMON.CONTACTS'
2588 include 'COMMON.TORSION'
2589 include 'COMMON.VECTORS'
2590 include 'COMMON.FFIELD'
2591 double precision auxvec(2),auxmat(2,2)
2593 C Compute the virtual-bond-torsional-angle dependent quantities needed
2594 C to calculate the el-loc multibody terms of various order.
2597 do i=ivec_start+2,ivec_end+2
2601 if (i .lt. nres+1) then
2638 if (i .gt. 3 .and. i .lt. nres+1) then
2639 obrot_der(1,i-2)=-sin1
2640 obrot_der(2,i-2)= cos1
2641 Ugder(1,1,i-2)= sin1
2642 Ugder(1,2,i-2)=-cos1
2643 Ugder(2,1,i-2)=-cos1
2644 Ugder(2,2,i-2)=-sin1
2647 obrot2_der(1,i-2)=-dwasin2
2648 obrot2_der(2,i-2)= dwacos2
2649 Ug2der(1,1,i-2)= dwasin2
2650 Ug2der(1,2,i-2)=-dwacos2
2651 Ug2der(2,1,i-2)=-dwacos2
2652 Ug2der(2,2,i-2)=-dwasin2
2654 obrot_der(1,i-2)=0.0d0
2655 obrot_der(2,i-2)=0.0d0
2656 Ugder(1,1,i-2)=0.0d0
2657 Ugder(1,2,i-2)=0.0d0
2658 Ugder(2,1,i-2)=0.0d0
2659 Ugder(2,2,i-2)=0.0d0
2660 obrot2_der(1,i-2)=0.0d0
2661 obrot2_der(2,i-2)=0.0d0
2662 Ug2der(1,1,i-2)=0.0d0
2663 Ug2der(1,2,i-2)=0.0d0
2664 Ug2der(2,1,i-2)=0.0d0
2665 Ug2der(2,2,i-2)=0.0d0
2667 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2668 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2669 iti = itortyp(itype(i-2))
2673 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2674 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2675 iti1 = itortyp(itype(i-1))
2679 cd write (iout,*) '*******i',i,' iti1',iti
2680 cd write (iout,*) 'b1',b1(:,iti)
2681 cd write (iout,*) 'b2',b2(:,iti)
2682 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2683 c if (i .gt. iatel_s+2) then
2684 if (i .gt. nnt+2) then
2685 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2686 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2687 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2689 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2690 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2691 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2692 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2693 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2704 DtUg2(l,k,i-2)=0.0d0
2708 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2709 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2711 muder(k,i-2)=Ub2der(k,i-2)
2713 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2714 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2715 iti1 = itortyp(itype(i-1))
2720 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2722 cd write (iout,*) 'mu ',mu(:,i-2)
2723 cd write (iout,*) 'mu1',mu1(:,i-2)
2724 cd write (iout,*) 'mu2',mu2(:,i-2)
2725 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2727 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2728 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2729 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2730 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2731 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2732 C Vectors and matrices dependent on a single virtual-bond dihedral.
2733 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2734 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2735 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2736 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2737 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2738 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2739 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2740 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2741 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2744 C Matrices dependent on two consecutive virtual-bond dihedrals.
2745 C The order of matrices is from left to right.
2746 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2748 c do i=max0(ivec_start,2),ivec_end
2750 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2751 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2752 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2753 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2754 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2755 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2756 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2757 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2760 #if defined(MPI) && defined(PARMAT)
2762 c if (fg_rank.eq.0) then
2763 write (iout,*) "Arrays UG and UGDER before GATHER"
2765 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2766 & ((ug(l,k,i),l=1,2),k=1,2),
2767 & ((ugder(l,k,i),l=1,2),k=1,2)
2769 write (iout,*) "Arrays UG2 and UG2DER"
2771 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2772 & ((ug2(l,k,i),l=1,2),k=1,2),
2773 & ((ug2der(l,k,i),l=1,2),k=1,2)
2775 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2777 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2778 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2779 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2781 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2783 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2784 & costab(i),sintab(i),costab2(i),sintab2(i)
2786 write (iout,*) "Array MUDER"
2788 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2792 if (nfgtasks.gt.1) then
2794 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2795 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2796 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2798 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2799 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2801 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2802 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2804 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2805 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2807 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2808 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2810 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2811 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2813 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2814 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2816 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2817 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2818 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2819 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2820 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2821 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2822 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2823 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2824 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2825 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2826 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2827 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2828 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2830 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2831 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2833 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2834 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2836 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2837 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2839 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2840 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2842 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2843 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2845 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2846 & ivec_count(fg_rank1),
2847 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2849 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2850 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2852 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2853 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2855 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2856 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2858 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2859 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2861 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2862 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2864 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2865 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2867 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2868 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2870 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2871 & ivec_count(fg_rank1),
2872 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2874 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2875 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2877 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2878 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2880 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2881 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2883 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2884 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2886 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2887 & ivec_count(fg_rank1),
2888 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2890 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2891 & ivec_count(fg_rank1),
2892 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2894 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2895 & ivec_count(fg_rank1),
2896 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2897 & MPI_MAT2,FG_COMM1,IERR)
2898 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2899 & ivec_count(fg_rank1),
2900 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2901 & MPI_MAT2,FG_COMM1,IERR)
2904 c Passes matrix info through the ring
2907 if (irecv.lt.0) irecv=nfgtasks1-1
2910 if (inext.ge.nfgtasks1) inext=0
2912 c write (iout,*) "isend",isend," irecv",irecv
2914 lensend=lentyp(isend)
2915 lenrecv=lentyp(irecv)
2916 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2917 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2918 c & MPI_ROTAT1(lensend),inext,2200+isend,
2919 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2920 c & iprev,2200+irecv,FG_COMM,status,IERR)
2921 c write (iout,*) "Gather ROTAT1"
2923 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2924 c & MPI_ROTAT2(lensend),inext,3300+isend,
2925 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2926 c & iprev,3300+irecv,FG_COMM,status,IERR)
2927 c write (iout,*) "Gather ROTAT2"
2929 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2930 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2931 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2932 & iprev,4400+irecv,FG_COMM,status,IERR)
2933 c write (iout,*) "Gather ROTAT_OLD"
2935 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2936 & MPI_PRECOMP11(lensend),inext,5500+isend,
2937 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2938 & iprev,5500+irecv,FG_COMM,status,IERR)
2939 c write (iout,*) "Gather PRECOMP11"
2941 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2942 & MPI_PRECOMP12(lensend),inext,6600+isend,
2943 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2944 & iprev,6600+irecv,FG_COMM,status,IERR)
2945 c write (iout,*) "Gather PRECOMP12"
2947 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2949 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2950 & MPI_ROTAT2(lensend),inext,7700+isend,
2951 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2952 & iprev,7700+irecv,FG_COMM,status,IERR)
2953 c write (iout,*) "Gather PRECOMP21"
2955 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2956 & MPI_PRECOMP22(lensend),inext,8800+isend,
2957 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2958 & iprev,8800+irecv,FG_COMM,status,IERR)
2959 c write (iout,*) "Gather PRECOMP22"
2961 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2962 & MPI_PRECOMP23(lensend),inext,9900+isend,
2963 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2964 & MPI_PRECOMP23(lenrecv),
2965 & iprev,9900+irecv,FG_COMM,status,IERR)
2966 c write (iout,*) "Gather PRECOMP23"
2971 if (irecv.lt.0) irecv=nfgtasks1-1
2974 time_gather=time_gather+MPI_Wtime()-time00
2977 c if (fg_rank.eq.0) then
2978 write (iout,*) "Arrays UG and UGDER"
2980 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2981 & ((ug(l,k,i),l=1,2),k=1,2),
2982 & ((ugder(l,k,i),l=1,2),k=1,2)
2984 write (iout,*) "Arrays UG2 and UG2DER"
2986 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2987 & ((ug2(l,k,i),l=1,2),k=1,2),
2988 & ((ug2der(l,k,i),l=1,2),k=1,2)
2990 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2992 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2993 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2994 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2996 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2998 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2999 & costab(i),sintab(i),costab2(i),sintab2(i)
3001 write (iout,*) "Array MUDER"
3003 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
3009 cd iti = itortyp(itype(i))
3012 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
3013 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
3018 C--------------------------------------------------------------------------
3019 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
3021 C This subroutine calculates the average interaction energy and its gradient
3022 C in the virtual-bond vectors between non-adjacent peptide groups, based on
3023 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
3024 C The potential depends both on the distance of peptide-group centers and on
3025 C the orientation of the CA-CA virtual bonds.
3027 implicit real*8 (a-h,o-z)
3031 include 'DIMENSIONS'
3032 include 'COMMON.CONTROL'
3033 include 'COMMON.SETUP'
3034 include 'COMMON.IOUNITS'
3035 include 'COMMON.GEO'
3036 include 'COMMON.VAR'
3037 include 'COMMON.LOCAL'
3038 include 'COMMON.CHAIN'
3039 include 'COMMON.DERIV'
3040 include 'COMMON.INTERACT'
3041 include 'COMMON.CONTACTS'
3042 include 'COMMON.TORSION'
3043 include 'COMMON.VECTORS'
3044 include 'COMMON.FFIELD'
3045 include 'COMMON.TIME1'
3046 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3047 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3048 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3049 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3050 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3051 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3053 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3055 double precision scal_el /1.0d0/
3057 double precision scal_el /0.5d0/
3060 C 13-go grudnia roku pamietnego...
3061 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3062 & 0.0d0,1.0d0,0.0d0,
3063 & 0.0d0,0.0d0,1.0d0/
3064 cd write(iout,*) 'In EELEC'
3066 cd write(iout,*) 'Type',i
3067 cd write(iout,*) 'B1',B1(:,i)
3068 cd write(iout,*) 'B2',B2(:,i)
3069 cd write(iout,*) 'CC',CC(:,:,i)
3070 cd write(iout,*) 'DD',DD(:,:,i)
3071 cd write(iout,*) 'EE',EE(:,:,i)
3073 cd call check_vecgrad
3075 if (icheckgrad.eq.1) then
3077 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
3079 dc_norm(k,i)=dc(k,i)*fac
3081 c write (iout,*) 'i',i,' fac',fac
3084 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3085 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
3086 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
3087 c call vec_and_deriv
3093 time_mat=time_mat+MPI_Wtime()-time01
3097 cd write (iout,*) 'i=',i
3099 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
3102 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
3103 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3116 cd print '(a)','Enter EELEC'
3117 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3119 gel_loc_loc(i)=0.0d0
3124 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3126 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3128 do i=iturn3_start,iturn3_end
3132 dx_normi=dc_norm(1,i)
3133 dy_normi=dc_norm(2,i)
3134 dz_normi=dc_norm(3,i)
3135 xmedi=c(1,i)+0.5d0*dxi
3136 ymedi=c(2,i)+0.5d0*dyi
3137 zmedi=c(3,i)+0.5d0*dzi
3139 call eelecij(i,i+2,ees,evdw1,eel_loc)
3140 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3141 num_cont_hb(i)=num_conti
3143 do i=iturn4_start,iturn4_end
3147 dx_normi=dc_norm(1,i)
3148 dy_normi=dc_norm(2,i)
3149 dz_normi=dc_norm(3,i)
3150 xmedi=c(1,i)+0.5d0*dxi
3151 ymedi=c(2,i)+0.5d0*dyi
3152 zmedi=c(3,i)+0.5d0*dzi
3153 num_conti=num_cont_hb(i)
3154 call eelecij(i,i+3,ees,evdw1,eel_loc)
3155 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3156 num_cont_hb(i)=num_conti
3159 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3161 do i=iatel_s,iatel_e
3165 dx_normi=dc_norm(1,i)
3166 dy_normi=dc_norm(2,i)
3167 dz_normi=dc_norm(3,i)
3168 xmedi=c(1,i)+0.5d0*dxi
3169 ymedi=c(2,i)+0.5d0*dyi
3170 zmedi=c(3,i)+0.5d0*dzi
3171 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3172 num_conti=num_cont_hb(i)
3173 do j=ielstart(i),ielend(i)
3174 call eelecij(i,j,ees,evdw1,eel_loc)
3176 num_cont_hb(i)=num_conti
3178 c write (iout,*) "Number of loop steps in EELEC:",ind
3180 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3181 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3183 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3184 ccc eel_loc=eel_loc+eello_turn3
3185 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3188 C-------------------------------------------------------------------------------
3189 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3190 implicit real*8 (a-h,o-z)
3191 include 'DIMENSIONS'
3195 include 'COMMON.CONTROL'
3196 include 'COMMON.IOUNITS'
3197 include 'COMMON.GEO'
3198 include 'COMMON.VAR'
3199 include 'COMMON.LOCAL'
3200 include 'COMMON.CHAIN'
3201 include 'COMMON.DERIV'
3202 include 'COMMON.INTERACT'
3203 include 'COMMON.CONTACTS'
3204 include 'COMMON.TORSION'
3205 include 'COMMON.VECTORS'
3206 include 'COMMON.FFIELD'
3207 include 'COMMON.TIME1'
3208 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3209 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3210 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3211 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3212 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3213 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3215 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3217 double precision scal_el /1.0d0/
3219 double precision scal_el /0.5d0/
3222 C 13-go grudnia roku pamietnego...
3223 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3224 & 0.0d0,1.0d0,0.0d0,
3225 & 0.0d0,0.0d0,1.0d0/
3226 c time00=MPI_Wtime()
3227 cd write (iout,*) "eelecij",i,j
3231 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3232 aaa=app(iteli,itelj)
3233 bbb=bpp(iteli,itelj)
3234 ael6i=ael6(iteli,itelj)
3235 ael3i=ael3(iteli,itelj)
3239 dx_normj=dc_norm(1,j)
3240 dy_normj=dc_norm(2,j)
3241 dz_normj=dc_norm(3,j)
3242 xj=c(1,j)+0.5D0*dxj-xmedi
3243 yj=c(2,j)+0.5D0*dyj-ymedi
3244 zj=c(3,j)+0.5D0*dzj-zmedi
3245 rij=xj*xj+yj*yj+zj*zj
3251 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3252 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3253 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3254 fac=cosa-3.0D0*cosb*cosg
3256 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3257 if (j.eq.i+2) ev1=scal_el*ev1
3262 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3265 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3266 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3269 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3270 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3271 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3272 cd & xmedi,ymedi,zmedi,xj,yj,zj
3274 if (energy_dec) then
3275 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3276 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3280 C Calculate contributions to the Cartesian gradient.
3283 facvdw=-6*rrmij*(ev1+evdwij)
3284 facel=-3*rrmij*(el1+eesij)
3290 * Radial derivatives. First process both termini of the fragment (i,j)
3296 c ghalf=0.5D0*ggg(k)
3297 c gelc(k,i)=gelc(k,i)+ghalf
3298 c gelc(k,j)=gelc(k,j)+ghalf
3300 c 9/28/08 AL Gradient compotents will be summed only at the end
3302 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3303 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3306 * Loop over residues i+1 thru j-1.
3310 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3317 c ghalf=0.5D0*ggg(k)
3318 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3319 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3321 c 9/28/08 AL Gradient compotents will be summed only at the end
3323 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3324 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3327 * Loop over residues i+1 thru j-1.
3331 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3338 fac=-3*rrmij*(facvdw+facvdw+facel)
3343 * Radial derivatives. First process both termini of the fragment (i,j)
3349 c ghalf=0.5D0*ggg(k)
3350 c gelc(k,i)=gelc(k,i)+ghalf
3351 c gelc(k,j)=gelc(k,j)+ghalf
3353 c 9/28/08 AL Gradient compotents will be summed only at the end
3355 gelc_long(k,j)=gelc(k,j)+ggg(k)
3356 gelc_long(k,i)=gelc(k,i)-ggg(k)
3359 * Loop over residues i+1 thru j-1.
3363 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3366 c 9/28/08 AL Gradient compotents will be summed only at the end
3371 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3372 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3378 ecosa=2.0D0*fac3*fac1+fac4
3381 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3382 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3384 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3385 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3387 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3388 cd & (dcosg(k),k=1,3)
3390 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3393 c ghalf=0.5D0*ggg(k)
3394 c gelc(k,i)=gelc(k,i)+ghalf
3395 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3396 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3397 c gelc(k,j)=gelc(k,j)+ghalf
3398 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3399 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3403 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3408 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3409 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3411 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3412 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3413 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3414 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3416 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3417 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3418 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3420 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3421 C energy of a peptide unit is assumed in the form of a second-order
3422 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3423 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3424 C are computed for EVERY pair of non-contiguous peptide groups.
3426 if (j.lt.nres-1) then
3437 muij(kkk)=mu(k,i)*mu(l,j)
3440 cd write (iout,*) 'EELEC: i',i,' j',j
3441 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3442 cd write(iout,*) 'muij',muij
3443 ury=scalar(uy(1,i),erij)
3444 urz=scalar(uz(1,i),erij)
3445 vry=scalar(uy(1,j),erij)
3446 vrz=scalar(uz(1,j),erij)
3447 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3448 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3449 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3450 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3451 fac=dsqrt(-ael6i)*r3ij
3456 cd write (iout,'(4i5,4f10.5)')
3457 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3458 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3459 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3460 cd & uy(:,j),uz(:,j)
3461 cd write (iout,'(4f10.5)')
3462 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3463 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3464 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3465 cd write (iout,'(9f10.5/)')
3466 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3467 C Derivatives of the elements of A in virtual-bond vectors
3468 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3470 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3471 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3472 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3473 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3474 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3475 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3476 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3477 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3478 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3479 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3480 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3481 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3483 C Compute radial contributions to the gradient
3501 C Add the contributions coming from er
3504 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3505 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3506 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3507 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3510 C Derivatives in DC(i)
3511 cgrad ghalf1=0.5d0*agg(k,1)
3512 cgrad ghalf2=0.5d0*agg(k,2)
3513 cgrad ghalf3=0.5d0*agg(k,3)
3514 cgrad ghalf4=0.5d0*agg(k,4)
3515 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3516 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3517 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3518 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3519 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3520 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3521 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3522 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3523 C Derivatives in DC(i+1)
3524 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3525 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3526 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3527 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3528 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3529 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3530 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3531 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3532 C Derivatives in DC(j)
3533 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3534 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3535 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3536 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3537 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3538 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3539 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3540 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3541 C Derivatives in DC(j+1) or DC(nres-1)
3542 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3543 & -3.0d0*vryg(k,3)*ury)
3544 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3545 & -3.0d0*vrzg(k,3)*ury)
3546 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3547 & -3.0d0*vryg(k,3)*urz)
3548 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3549 & -3.0d0*vrzg(k,3)*urz)
3550 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3552 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3565 aggi(k,l)=-aggi(k,l)
3566 aggi1(k,l)=-aggi1(k,l)
3567 aggj(k,l)=-aggj(k,l)
3568 aggj1(k,l)=-aggj1(k,l)
3571 if (j.lt.nres-1) then
3577 aggi(k,l)=-aggi(k,l)
3578 aggi1(k,l)=-aggi1(k,l)
3579 aggj(k,l)=-aggj(k,l)
3580 aggj1(k,l)=-aggj1(k,l)
3591 aggi(k,l)=-aggi(k,l)
3592 aggi1(k,l)=-aggi1(k,l)
3593 aggj(k,l)=-aggj(k,l)
3594 aggj1(k,l)=-aggj1(k,l)
3599 IF (wel_loc.gt.0.0d0) THEN
3600 C Contribution to the local-electrostatic energy coming from the i-j pair
3601 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3603 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3605 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3606 & 'eelloc',i,j,eel_loc_ij
3608 eel_loc=eel_loc+eel_loc_ij
3609 C Partial derivatives in virtual-bond dihedral angles gamma
3611 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3612 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3613 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3614 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3615 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3616 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3617 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3619 ggg(l)=agg(l,1)*muij(1)+
3620 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3621 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3622 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3623 cgrad ghalf=0.5d0*ggg(l)
3624 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3625 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3629 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3632 C Remaining derivatives of eello
3634 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3635 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3636 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3637 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3638 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3639 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3640 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3641 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3644 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3645 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3646 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3647 & .and. num_conti.le.maxconts) then
3648 c write (iout,*) i,j," entered corr"
3650 C Calculate the contact function. The ith column of the array JCONT will
3651 C contain the numbers of atoms that make contacts with the atom I (of numbers
3652 C greater than I). The arrays FACONT and GACONT will contain the values of
3653 C the contact function and its derivative.
3654 c r0ij=1.02D0*rpp(iteli,itelj)
3655 c r0ij=1.11D0*rpp(iteli,itelj)
3656 r0ij=2.20D0*rpp(iteli,itelj)
3657 c r0ij=1.55D0*rpp(iteli,itelj)
3658 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3659 if (fcont.gt.0.0D0) then
3660 num_conti=num_conti+1
3661 if (num_conti.gt.maxconts) then
3662 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3663 & ' will skip next contacts for this conf.'
3665 jcont_hb(num_conti,i)=j
3666 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3667 cd & " jcont_hb",jcont_hb(num_conti,i)
3668 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3669 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3670 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3672 d_cont(num_conti,i)=rij
3673 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3674 C --- Electrostatic-interaction matrix ---
3675 a_chuj(1,1,num_conti,i)=a22
3676 a_chuj(1,2,num_conti,i)=a23
3677 a_chuj(2,1,num_conti,i)=a32
3678 a_chuj(2,2,num_conti,i)=a33
3679 C --- Gradient of rij
3681 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3688 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3689 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3690 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3691 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3692 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3697 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3698 C Calculate contact energies
3700 wij=cosa-3.0D0*cosb*cosg
3703 c fac3=dsqrt(-ael6i)/r0ij**3
3704 fac3=dsqrt(-ael6i)*r3ij
3705 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3706 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3707 if (ees0tmp.gt.0) then
3708 ees0pij=dsqrt(ees0tmp)
3712 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3713 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3714 if (ees0tmp.gt.0) then
3715 ees0mij=dsqrt(ees0tmp)
3720 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3721 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3722 C Diagnostics. Comment out or remove after debugging!
3723 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3724 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3725 c ees0m(num_conti,i)=0.0D0
3727 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3728 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3729 C Angular derivatives of the contact function
3730 ees0pij1=fac3/ees0pij
3731 ees0mij1=fac3/ees0mij
3732 fac3p=-3.0D0*fac3*rrmij
3733 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3734 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3736 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3737 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3738 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3739 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3740 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3741 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3742 ecosap=ecosa1+ecosa2
3743 ecosbp=ecosb1+ecosb2
3744 ecosgp=ecosg1+ecosg2
3745 ecosam=ecosa1-ecosa2
3746 ecosbm=ecosb1-ecosb2
3747 ecosgm=ecosg1-ecosg2
3756 facont_hb(num_conti,i)=fcont
3757 fprimcont=fprimcont/rij
3758 cd facont_hb(num_conti,i)=1.0D0
3759 C Following line is for diagnostics.
3762 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3763 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3766 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3767 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3769 gggp(1)=gggp(1)+ees0pijp*xj
3770 gggp(2)=gggp(2)+ees0pijp*yj
3771 gggp(3)=gggp(3)+ees0pijp*zj
3772 gggm(1)=gggm(1)+ees0mijp*xj
3773 gggm(2)=gggm(2)+ees0mijp*yj
3774 gggm(3)=gggm(3)+ees0mijp*zj
3775 C Derivatives due to the contact function
3776 gacont_hbr(1,num_conti,i)=fprimcont*xj
3777 gacont_hbr(2,num_conti,i)=fprimcont*yj
3778 gacont_hbr(3,num_conti,i)=fprimcont*zj
3781 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3782 c following the change of gradient-summation algorithm.
3784 cgrad ghalfp=0.5D0*gggp(k)
3785 cgrad ghalfm=0.5D0*gggm(k)
3786 gacontp_hb1(k,num_conti,i)=!ghalfp
3787 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3788 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3789 gacontp_hb2(k,num_conti,i)=!ghalfp
3790 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3791 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3792 gacontp_hb3(k,num_conti,i)=gggp(k)
3793 gacontm_hb1(k,num_conti,i)=!ghalfm
3794 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3795 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3796 gacontm_hb2(k,num_conti,i)=!ghalfm
3797 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3798 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3799 gacontm_hb3(k,num_conti,i)=gggm(k)
3801 C Diagnostics. Comment out or remove after debugging!
3803 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3804 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3805 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3806 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3807 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3808 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3811 endif ! num_conti.le.maxconts
3814 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3817 ghalf=0.5d0*agg(l,k)
3818 aggi(l,k)=aggi(l,k)+ghalf
3819 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3820 aggj(l,k)=aggj(l,k)+ghalf
3823 if (j.eq.nres-1 .and. i.lt.j-2) then
3826 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3831 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3834 C-----------------------------------------------------------------------------
3835 subroutine eturn3(i,eello_turn3)
3836 C Third- and fourth-order contributions from turns
3837 implicit real*8 (a-h,o-z)
3838 include 'DIMENSIONS'
3839 include 'COMMON.IOUNITS'
3840 include 'COMMON.GEO'
3841 include 'COMMON.VAR'
3842 include 'COMMON.LOCAL'
3843 include 'COMMON.CHAIN'
3844 include 'COMMON.DERIV'
3845 include 'COMMON.INTERACT'
3846 include 'COMMON.CONTACTS'
3847 include 'COMMON.TORSION'
3848 include 'COMMON.VECTORS'
3849 include 'COMMON.FFIELD'
3850 include 'COMMON.CONTROL'
3852 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3853 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3854 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3855 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3856 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3857 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3858 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3861 c write (iout,*) "eturn3",i,j,j1,j2
3866 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3868 C Third-order contributions
3875 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3876 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3877 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3878 call transpose2(auxmat(1,1),auxmat1(1,1))
3879 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3880 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3881 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3882 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3883 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3884 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3885 cd & ' eello_turn3_num',4*eello_turn3_num
3886 C Derivatives in gamma(i)
3887 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3888 call transpose2(auxmat2(1,1),auxmat3(1,1))
3889 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3890 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3891 C Derivatives in gamma(i+1)
3892 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3893 call transpose2(auxmat2(1,1),auxmat3(1,1))
3894 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3895 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3896 & +0.5d0*(pizda(1,1)+pizda(2,2))
3897 C Cartesian derivatives
3900 c ghalf1=0.5d0*agg(l,1)
3901 c ghalf2=0.5d0*agg(l,2)
3902 c ghalf3=0.5d0*agg(l,3)
3903 c ghalf4=0.5d0*agg(l,4)
3904 a_temp(1,1)=aggi(l,1)!+ghalf1
3905 a_temp(1,2)=aggi(l,2)!+ghalf2
3906 a_temp(2,1)=aggi(l,3)!+ghalf3
3907 a_temp(2,2)=aggi(l,4)!+ghalf4
3908 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3909 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3910 & +0.5d0*(pizda(1,1)+pizda(2,2))
3911 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3912 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3913 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3914 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3915 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3916 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3917 & +0.5d0*(pizda(1,1)+pizda(2,2))
3918 a_temp(1,1)=aggj(l,1)!+ghalf1
3919 a_temp(1,2)=aggj(l,2)!+ghalf2
3920 a_temp(2,1)=aggj(l,3)!+ghalf3
3921 a_temp(2,2)=aggj(l,4)!+ghalf4
3922 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3923 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3924 & +0.5d0*(pizda(1,1)+pizda(2,2))
3925 a_temp(1,1)=aggj1(l,1)
3926 a_temp(1,2)=aggj1(l,2)
3927 a_temp(2,1)=aggj1(l,3)
3928 a_temp(2,2)=aggj1(l,4)
3929 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3930 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3931 & +0.5d0*(pizda(1,1)+pizda(2,2))
3935 C-------------------------------------------------------------------------------
3936 subroutine eturn4(i,eello_turn4)
3937 C Third- and fourth-order contributions from turns
3938 implicit real*8 (a-h,o-z)
3939 include 'DIMENSIONS'
3940 include 'COMMON.IOUNITS'
3941 include 'COMMON.GEO'
3942 include 'COMMON.VAR'
3943 include 'COMMON.LOCAL'
3944 include 'COMMON.CHAIN'
3945 include 'COMMON.DERIV'
3946 include 'COMMON.INTERACT'
3947 include 'COMMON.CONTACTS'
3948 include 'COMMON.TORSION'
3949 include 'COMMON.VECTORS'
3950 include 'COMMON.FFIELD'
3951 include 'COMMON.CONTROL'
3953 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3954 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3955 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3956 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3957 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3958 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3959 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3962 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3964 C Fourth-order contributions
3972 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3973 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3974 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3979 iti1=itortyp(itype(i+1))
3980 iti2=itortyp(itype(i+2))
3981 iti3=itortyp(itype(i+3))
3982 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3983 call transpose2(EUg(1,1,i+1),e1t(1,1))
3984 call transpose2(Eug(1,1,i+2),e2t(1,1))
3985 call transpose2(Eug(1,1,i+3),e3t(1,1))
3986 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3987 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3988 s1=scalar2(b1(1,iti2),auxvec(1))
3989 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3990 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3991 s2=scalar2(b1(1,iti1),auxvec(1))
3992 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3993 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3994 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3995 eello_turn4=eello_turn4-(s1+s2+s3)
3996 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3997 & 'eturn4',i,j,-(s1+s2+s3)
3998 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3999 cd & ' eello_turn4_num',8*eello_turn4_num
4000 C Derivatives in gamma(i)
4001 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
4002 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
4003 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
4004 s1=scalar2(b1(1,iti2),auxvec(1))
4005 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
4006 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4007 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
4008 C Derivatives in gamma(i+1)
4009 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
4010 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
4011 s2=scalar2(b1(1,iti1),auxvec(1))
4012 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
4013 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
4014 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4015 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
4016 C Derivatives in gamma(i+2)
4017 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
4018 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
4019 s1=scalar2(b1(1,iti2),auxvec(1))
4020 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
4021 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
4022 s2=scalar2(b1(1,iti1),auxvec(1))
4023 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
4024 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
4025 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4026 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
4027 C Cartesian derivatives
4028 C Derivatives of this turn contributions in DC(i+2)
4029 if (j.lt.nres-1) then
4031 a_temp(1,1)=agg(l,1)
4032 a_temp(1,2)=agg(l,2)
4033 a_temp(2,1)=agg(l,3)
4034 a_temp(2,2)=agg(l,4)
4035 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4036 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4037 s1=scalar2(b1(1,iti2),auxvec(1))
4038 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4039 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4040 s2=scalar2(b1(1,iti1),auxvec(1))
4041 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4042 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4043 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4045 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
4048 C Remaining derivatives of this turn contribution
4050 a_temp(1,1)=aggi(l,1)
4051 a_temp(1,2)=aggi(l,2)
4052 a_temp(2,1)=aggi(l,3)
4053 a_temp(2,2)=aggi(l,4)
4054 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4055 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4056 s1=scalar2(b1(1,iti2),auxvec(1))
4057 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4058 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4059 s2=scalar2(b1(1,iti1),auxvec(1))
4060 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4061 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4062 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4063 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
4064 a_temp(1,1)=aggi1(l,1)
4065 a_temp(1,2)=aggi1(l,2)
4066 a_temp(2,1)=aggi1(l,3)
4067 a_temp(2,2)=aggi1(l,4)
4068 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4069 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4070 s1=scalar2(b1(1,iti2),auxvec(1))
4071 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4072 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4073 s2=scalar2(b1(1,iti1),auxvec(1))
4074 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4075 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4076 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4077 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
4078 a_temp(1,1)=aggj(l,1)
4079 a_temp(1,2)=aggj(l,2)
4080 a_temp(2,1)=aggj(l,3)
4081 a_temp(2,2)=aggj(l,4)
4082 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4083 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4084 s1=scalar2(b1(1,iti2),auxvec(1))
4085 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4086 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4087 s2=scalar2(b1(1,iti1),auxvec(1))
4088 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4089 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4090 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4091 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
4092 a_temp(1,1)=aggj1(l,1)
4093 a_temp(1,2)=aggj1(l,2)
4094 a_temp(2,1)=aggj1(l,3)
4095 a_temp(2,2)=aggj1(l,4)
4096 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4097 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4098 s1=scalar2(b1(1,iti2),auxvec(1))
4099 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4100 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4101 s2=scalar2(b1(1,iti1),auxvec(1))
4102 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4103 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4104 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4105 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4106 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4110 C-----------------------------------------------------------------------------
4111 subroutine vecpr(u,v,w)
4112 implicit real*8(a-h,o-z)
4113 dimension u(3),v(3),w(3)
4114 w(1)=u(2)*v(3)-u(3)*v(2)
4115 w(2)=-u(1)*v(3)+u(3)*v(1)
4116 w(3)=u(1)*v(2)-u(2)*v(1)
4119 C-----------------------------------------------------------------------------
4120 subroutine unormderiv(u,ugrad,unorm,ungrad)
4121 C This subroutine computes the derivatives of a normalized vector u, given
4122 C the derivatives computed without normalization conditions, ugrad. Returns
4125 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4126 double precision vec(3)
4127 double precision scalar
4129 c write (2,*) 'ugrad',ugrad
4132 vec(i)=scalar(ugrad(1,i),u(1))
4134 c write (2,*) 'vec',vec
4137 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4140 c write (2,*) 'ungrad',ungrad
4143 C-----------------------------------------------------------------------------
4144 subroutine escp_soft_sphere(evdw2,evdw2_14)
4146 C This subroutine calculates the excluded-volume interaction energy between
4147 C peptide-group centers and side chains and its gradient in virtual-bond and
4148 C side-chain vectors.
4150 implicit real*8 (a-h,o-z)
4151 include 'DIMENSIONS'
4152 include 'COMMON.GEO'
4153 include 'COMMON.VAR'
4154 include 'COMMON.LOCAL'
4155 include 'COMMON.CHAIN'
4156 include 'COMMON.DERIV'
4157 include 'COMMON.INTERACT'
4158 include 'COMMON.FFIELD'
4159 include 'COMMON.IOUNITS'
4160 include 'COMMON.CONTROL'
4165 cd print '(a)','Enter ESCP'
4166 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4167 do i=iatscp_s,iatscp_e
4169 xi=0.5D0*(c(1,i)+c(1,i+1))
4170 yi=0.5D0*(c(2,i)+c(2,i+1))
4171 zi=0.5D0*(c(3,i)+c(3,i+1))
4173 do iint=1,nscp_gr(i)
4175 do j=iscpstart(i,iint),iscpend(i,iint)
4177 C Uncomment following three lines for SC-p interactions
4181 C Uncomment following three lines for Ca-p interactions
4185 rij=xj*xj+yj*yj+zj*zj
4188 if (rij.lt.r0ijsq) then
4189 evdwij=0.25d0*(rij-r0ijsq)**2
4197 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4202 cgrad if (j.lt.i) then
4203 cd write (iout,*) 'j<i'
4204 C Uncomment following three lines for SC-p interactions
4206 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4209 cd write (iout,*) 'j>i'
4211 cgrad ggg(k)=-ggg(k)
4212 C Uncomment following line for SC-p interactions
4213 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4217 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4219 cgrad kstart=min0(i+1,j)
4220 cgrad kend=max0(i-1,j-1)
4221 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4222 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4223 cgrad do k=kstart,kend
4225 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4229 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4230 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4238 C-----------------------------------------------------------------------------
4239 subroutine escp(evdw2,evdw2_14)
4241 C This subroutine calculates the excluded-volume interaction energy between
4242 C peptide-group centers and side chains and its gradient in virtual-bond and
4243 C side-chain vectors.
4245 implicit real*8 (a-h,o-z)
4246 include 'DIMENSIONS'
4247 include 'COMMON.GEO'
4248 include 'COMMON.VAR'
4249 include 'COMMON.LOCAL'
4250 include 'COMMON.CHAIN'
4251 include 'COMMON.DERIV'
4252 include 'COMMON.INTERACT'
4253 include 'COMMON.FFIELD'
4254 include 'COMMON.IOUNITS'
4255 include 'COMMON.CONTROL'
4259 cd print '(a)','Enter ESCP'
4260 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4261 do i=iatscp_s,iatscp_e
4263 xi=0.5D0*(c(1,i)+c(1,i+1))
4264 yi=0.5D0*(c(2,i)+c(2,i+1))
4265 zi=0.5D0*(c(3,i)+c(3,i+1))
4267 do iint=1,nscp_gr(i)
4269 do j=iscpstart(i,iint),iscpend(i,iint)
4271 C Uncomment following three lines for SC-p interactions
4275 C Uncomment following three lines for Ca-p interactions
4279 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4281 e1=fac*fac*aad(itypj,iteli)
4282 e2=fac*bad(itypj,iteli)
4283 if (iabs(j-i) .le. 2) then
4286 evdw2_14=evdw2_14+e1+e2
4290 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4291 & 'evdw2',i,j,evdwij
4293 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4295 fac=-(evdwij+e1)*rrij
4299 cgrad if (j.lt.i) then
4300 cd write (iout,*) 'j<i'
4301 C Uncomment following three lines for SC-p interactions
4303 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4306 cd write (iout,*) 'j>i'
4308 cgrad ggg(k)=-ggg(k)
4309 C Uncomment following line for SC-p interactions
4310 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4311 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4315 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4317 cgrad kstart=min0(i+1,j)
4318 cgrad kend=max0(i-1,j-1)
4319 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4320 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4321 cgrad do k=kstart,kend
4323 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4327 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4328 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4336 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4337 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4338 gradx_scp(j,i)=expon*gradx_scp(j,i)
4341 C******************************************************************************
4345 C To save time the factor EXPON has been extracted from ALL components
4346 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4349 C******************************************************************************
4352 C--------------------------------------------------------------------------
4353 subroutine edis(ehpb)
4355 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4357 implicit real*8 (a-h,o-z)
4358 include 'DIMENSIONS'
4359 include 'COMMON.SBRIDGE'
4360 include 'COMMON.CHAIN'
4361 include 'COMMON.DERIV'
4362 include 'COMMON.VAR'
4363 include 'COMMON.INTERACT'
4364 include 'COMMON.IOUNITS'
4365 include 'COMMON.CONTROL'
4368 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4369 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4370 if (link_end.eq.0) return
4371 do i=link_start,link_end
4372 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4373 C CA-CA distance used in regularization of structure.
4376 C iii and jjj point to the residues for which the distance is assigned.
4377 if (ii.gt.nres) then
4384 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4385 c & dhpb(i),dhpb1(i),forcon(i)
4386 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4387 C distance and angle dependent SS bond potential.
4388 cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4389 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4390 if (.not.dyn_ss .and. i.le.nss) then
4391 C 15/02/13 CC dynamic SSbond - additional check
4393 & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4394 call ssbond_ene(iii,jjj,eij)
4397 cd write (iout,*) "eij",eij
4398 else if (ii.gt.nres .and. jj.gt.nres) then
4399 c Restraints from contact prediction
4401 if (constr_dist.eq.11) then
4402 ehpb=ehpb+fordepth(i)**4.0d0
4403 & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
4404 fac=fordepth(i)**4.0d0
4405 & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
4406 if (energy_dec) write (iout,'(a6,2i5,f15.6,2f8.3)')
4408 & fordepth(i)**4.0d0*rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i)),
4411 if (dhpb1(i).gt.0.0d0) then
4412 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4413 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4414 c write (iout,*) "beta nmr",
4415 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4419 C Get the force constant corresponding to this distance.
4421 C Calculate the contribution to energy.
4422 ehpb=ehpb+waga*rdis*rdis
4423 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4425 C Evaluate gradient.
4431 ggg(j)=fac*(c(j,jj)-c(j,ii))
4434 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4435 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4438 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4439 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4442 C Calculate the distance between the two points and its difference from the
4445 if (constr_dist.eq.11) then
4446 ehpb=ehpb+fordepth(i)**4.0d0
4447 & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
4448 fac=fordepth(i)**4.0d0
4449 & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
4450 if (energy_dec) write (iout,'(a6,2i5,f15.6,2f8.3)')
4452 & fordepth(i)**4.0d0*rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i)),
4455 c & write (iout,*) fac
4457 if (dhpb1(i).gt.0.0d0) then
4458 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4459 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4460 c write (iout,*) "alph nmr",
4461 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4464 C Get the force constant corresponding to this distance.
4466 C Calculate the contribution to energy.
4467 ehpb=ehpb+waga*rdis*rdis
4468 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4470 C Evaluate gradient.
4475 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4476 cd & ' waga=',waga,' fac=',fac
4478 ggg(j)=fac*(c(j,jj)-c(j,ii))
4480 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4481 C If this is a SC-SC distance, we need to calculate the contributions to the
4482 C Cartesian gradient in the SC vectors (ghpbx).
4485 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4486 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4489 cgrad do j=iii,jjj-1
4491 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4495 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4496 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4500 if (constr_dist.ne.11) ehpb=0.5D0*ehpb
4502 c write (iout,*) "ghpbc",i,(ghpbc(j,i),j=1,3)
4506 C--------------------------------------------------------------------------
4507 subroutine ssbond_ene(i,j,eij)
4509 C Calculate the distance and angle dependent SS-bond potential energy
4510 C using a free-energy function derived based on RHF/6-31G** ab initio
4511 C calculations of diethyl disulfide.
4513 C A. Liwo and U. Kozlowska, 11/24/03
4515 implicit real*8 (a-h,o-z)
4516 include 'DIMENSIONS'
4517 include 'COMMON.SBRIDGE'
4518 include 'COMMON.CHAIN'
4519 include 'COMMON.DERIV'
4520 include 'COMMON.LOCAL'
4521 include 'COMMON.INTERACT'
4522 include 'COMMON.VAR'
4523 include 'COMMON.IOUNITS'
4524 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4529 dxi=dc_norm(1,nres+i)
4530 dyi=dc_norm(2,nres+i)
4531 dzi=dc_norm(3,nres+i)
4532 c dsci_inv=dsc_inv(itypi)
4533 dsci_inv=vbld_inv(nres+i)
4535 c dscj_inv=dsc_inv(itypj)
4536 dscj_inv=vbld_inv(nres+j)
4540 dxj=dc_norm(1,nres+j)
4541 dyj=dc_norm(2,nres+j)
4542 dzj=dc_norm(3,nres+j)
4543 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4548 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4549 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4550 om12=dxi*dxj+dyi*dyj+dzi*dzj
4552 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4553 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4559 deltat12=om2-om1+2.0d0
4561 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4562 & +akct*deltad*deltat12+ebr
4563 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4564 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4565 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4566 c & " deltat12",deltat12," eij",eij
4567 ed=2*akcm*deltad+akct*deltat12
4569 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4570 eom1=-2*akth*deltat1-pom1-om2*pom2
4571 eom2= 2*akth*deltat2+pom1-om1*pom2
4574 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4575 ghpbx(k,i)=ghpbx(k,i)-ggk
4576 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4577 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4578 ghpbx(k,j)=ghpbx(k,j)+ggk
4579 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4580 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4581 ghpbc(k,i)=ghpbc(k,i)-ggk
4582 ghpbc(k,j)=ghpbc(k,j)+ggk
4585 C Calculate the components of the gradient in DC and X
4589 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4594 C--------------------------------------------------------------------------
4595 subroutine ebond(estr)
4597 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4599 implicit real*8 (a-h,o-z)
4600 include 'DIMENSIONS'
4601 include 'COMMON.LOCAL'
4602 include 'COMMON.GEO'
4603 include 'COMMON.INTERACT'
4604 include 'COMMON.DERIV'
4605 include 'COMMON.VAR'
4606 include 'COMMON.CHAIN'
4607 include 'COMMON.IOUNITS'
4608 include 'COMMON.NAMES'
4609 include 'COMMON.FFIELD'
4610 include 'COMMON.CONTROL'
4611 include 'COMMON.SETUP'
4612 double precision u(3),ud(3)
4614 do i=ibondp_start,ibondp_end
4615 diff = vbld(i)-vbldp0
4616 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4617 if (energy_dec) write (iout,'(a7,i5,4f7.3)')
4618 & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
4621 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4623 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4627 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4629 do i=ibond_start,ibond_end
4634 diff=vbld(i+nres)-vbldsc0(1,iti)
4635 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4636 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4637 if (energy_dec) then
4639 & "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4640 & AKSC(1,iti),AKSC(1,iti)*diff*diff
4643 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4645 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4649 diff=vbld(i+nres)-vbldsc0(j,iti)
4650 ud(j)=aksc(j,iti)*diff
4651 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4665 uprod2=uprod2*u(k)*u(k)
4669 usumsqder=usumsqder+ud(j)*uprod2
4671 estr=estr+uprod/usum
4673 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4681 C--------------------------------------------------------------------------
4682 subroutine ebend(etheta)
4684 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4685 C angles gamma and its derivatives in consecutive thetas and gammas.
4687 implicit real*8 (a-h,o-z)
4688 include 'DIMENSIONS'
4689 include 'COMMON.LOCAL'
4690 include 'COMMON.GEO'
4691 include 'COMMON.INTERACT'
4692 include 'COMMON.DERIV'
4693 include 'COMMON.VAR'
4694 include 'COMMON.CHAIN'
4695 include 'COMMON.IOUNITS'
4696 include 'COMMON.NAMES'
4697 include 'COMMON.FFIELD'
4698 include 'COMMON.CONTROL'
4699 common /calcthet/ term1,term2,termm,diffak,ratak,
4700 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4701 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4702 double precision y(2),z(2)
4704 c time11=dexp(-2*time)
4707 c write (*,'(a,i2)') 'EBEND ICG=',icg
4708 do i=ithet_start,ithet_end
4709 C Zero the energy function and its derivative at 0 or pi.
4710 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4715 if (phii.ne.phii) phii=150.0
4728 if (phii1.ne.phii1) phii1=150.0
4740 C Calculate the "mean" value of theta from the part of the distribution
4741 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4742 C In following comments this theta will be referred to as t_c.
4743 thet_pred_mean=0.0d0
4747 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4749 dthett=thet_pred_mean*ssd
4750 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4751 C Derivatives of the "mean" values in gamma1 and gamma2.
4752 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4753 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4754 if (theta(i).gt.pi-delta) then
4755 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4757 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4758 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4759 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4761 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4763 else if (theta(i).lt.delta) then
4764 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4765 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4766 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4768 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4769 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4772 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4775 etheta=etheta+ethetai
4776 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4778 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4779 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4780 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
4782 C Ufff.... We've done all this!!!
4785 C---------------------------------------------------------------------------
4786 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4788 implicit real*8 (a-h,o-z)
4789 include 'DIMENSIONS'
4790 include 'COMMON.LOCAL'
4791 include 'COMMON.IOUNITS'
4792 common /calcthet/ term1,term2,termm,diffak,ratak,
4793 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4794 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4795 C Calculate the contributions to both Gaussian lobes.
4796 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4797 C The "polynomial part" of the "standard deviation" of this part of
4801 sig=sig*thet_pred_mean+polthet(j,it)
4803 C Derivative of the "interior part" of the "standard deviation of the"
4804 C gamma-dependent Gaussian lobe in t_c.
4805 sigtc=3*polthet(3,it)
4807 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4810 C Set the parameters of both Gaussian lobes of the distribution.
4811 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4812 fac=sig*sig+sigc0(it)
4815 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4816 sigsqtc=-4.0D0*sigcsq*sigtc
4817 c print *,i,sig,sigtc,sigsqtc
4818 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4819 sigtc=-sigtc/(fac*fac)
4820 C Following variable is sigma(t_c)**(-2)
4821 sigcsq=sigcsq*sigcsq
4823 sig0inv=1.0D0/sig0i**2
4824 delthec=thetai-thet_pred_mean
4825 delthe0=thetai-theta0i
4826 term1=-0.5D0*sigcsq*delthec*delthec
4827 term2=-0.5D0*sig0inv*delthe0*delthe0
4828 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4829 C NaNs in taking the logarithm. We extract the largest exponent which is added
4830 C to the energy (this being the log of the distribution) at the end of energy
4831 C term evaluation for this virtual-bond angle.
4832 if (term1.gt.term2) then
4834 term2=dexp(term2-termm)
4838 term1=dexp(term1-termm)
4841 C The ratio between the gamma-independent and gamma-dependent lobes of
4842 C the distribution is a Gaussian function of thet_pred_mean too.
4843 diffak=gthet(2,it)-thet_pred_mean
4844 ratak=diffak/gthet(3,it)**2
4845 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4846 C Let's differentiate it in thet_pred_mean NOW.
4848 C Now put together the distribution terms to make complete distribution.
4849 termexp=term1+ak*term2
4850 termpre=sigc+ak*sig0i
4851 C Contribution of the bending energy from this theta is just the -log of
4852 C the sum of the contributions from the two lobes and the pre-exponential
4853 C factor. Simple enough, isn't it?
4854 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4855 C NOW the derivatives!!!
4856 C 6/6/97 Take into account the deformation.
4857 E_theta=(delthec*sigcsq*term1
4858 & +ak*delthe0*sig0inv*term2)/termexp
4859 E_tc=((sigtc+aktc*sig0i)/termpre
4860 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4861 & aktc*term2)/termexp)
4864 c-----------------------------------------------------------------------------
4865 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4866 implicit real*8 (a-h,o-z)
4867 include 'DIMENSIONS'
4868 include 'COMMON.LOCAL'
4869 include 'COMMON.IOUNITS'
4870 common /calcthet/ term1,term2,termm,diffak,ratak,
4871 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4872 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4873 delthec=thetai-thet_pred_mean
4874 delthe0=thetai-theta0i
4875 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4876 t3 = thetai-thet_pred_mean
4880 t14 = t12+t6*sigsqtc
4882 t21 = thetai-theta0i
4888 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4889 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4890 & *(-t12*t9-ak*sig0inv*t27)
4894 C--------------------------------------------------------------------------
4895 subroutine ebend(etheta)
4897 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4898 C angles gamma and its derivatives in consecutive thetas and gammas.
4899 C ab initio-derived potentials from
4900 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4902 implicit real*8 (a-h,o-z)
4903 include 'DIMENSIONS'
4904 include 'COMMON.LOCAL'
4905 include 'COMMON.GEO'
4906 include 'COMMON.INTERACT'
4907 include 'COMMON.DERIV'
4908 include 'COMMON.VAR'
4909 include 'COMMON.CHAIN'
4910 include 'COMMON.IOUNITS'
4911 include 'COMMON.NAMES'
4912 include 'COMMON.FFIELD'
4913 include 'COMMON.CONTROL'
4914 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4915 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4916 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4917 & sinph1ph2(maxdouble,maxdouble)
4918 logical lprn /.false./, lprn1 /.false./
4920 c write (iout,*) "EBEND ithet_start",ithet_start,
4921 c & " ithet_end",ithet_end
4922 do i=ithet_start,ithet_end
4923 if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4924 &(itype(i).eq.ntyp1)) cycle
4928 theti2=0.5d0*theta(i)
4929 ityp2=ithetyp(itype(i-1))
4931 coskt(k)=dcos(k*theti2)
4932 sinkt(k)=dsin(k*theti2)
4935 if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
4938 if (phii.ne.phii) phii=150.0
4942 ityp1=ithetyp(itype(i-2))
4944 cosph1(k)=dcos(k*phii)
4945 sinph1(k)=dsin(k*phii)
4949 ityp1=ithetyp(itype(i-2))
4955 if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
4958 if (phii1.ne.phii1) phii1=150.0
4963 ityp3=ithetyp(itype(i))
4965 cosph2(k)=dcos(k*phii1)
4966 sinph2(k)=dsin(k*phii1)
4970 ityp3=ithetyp(itype(i))
4976 ethetai=aa0thet(ityp1,ityp2,ityp3)
4979 ccl=cosph1(l)*cosph2(k-l)
4980 ssl=sinph1(l)*sinph2(k-l)
4981 scl=sinph1(l)*cosph2(k-l)
4982 csl=cosph1(l)*sinph2(k-l)
4983 cosph1ph2(l,k)=ccl-ssl
4984 cosph1ph2(k,l)=ccl+ssl
4985 sinph1ph2(l,k)=scl+csl
4986 sinph1ph2(k,l)=scl-csl
4990 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4991 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4992 write (iout,*) "coskt and sinkt"
4994 write (iout,*) k,coskt(k),sinkt(k)
4998 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4999 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
5002 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
5003 & " ethetai",ethetai
5006 write (iout,*) "cosph and sinph"
5008 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
5010 write (iout,*) "cosph1ph2 and sinph2ph2"
5013 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
5014 & sinph1ph2(l,k),sinph1ph2(k,l)
5017 write(iout,*) "ethetai",ethetai
5021 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
5022 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
5023 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
5024 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
5025 ethetai=ethetai+sinkt(m)*aux
5026 dethetai=dethetai+0.5d0*m*aux*coskt(m)
5027 dephii=dephii+k*sinkt(m)*(
5028 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
5029 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
5030 dephii1=dephii1+k*sinkt(m)*(
5031 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
5032 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
5034 & write (iout,*) "m",m," k",k," bbthet",
5035 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
5036 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
5037 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
5038 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5042 & write(iout,*) "ethetai",ethetai
5046 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5047 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
5048 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5049 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
5050 ethetai=ethetai+sinkt(m)*aux
5051 dethetai=dethetai+0.5d0*m*coskt(m)*aux
5052 dephii=dephii+l*sinkt(m)*(
5053 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
5054 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5055 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
5056 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5057 dephii1=dephii1+(k-l)*sinkt(m)*(
5058 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
5059 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
5060 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
5061 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
5063 write (iout,*) "m",m," k",k," l",l," ffthet",
5064 & ffthet(l,k,m,ityp1,ityp2,ityp3),
5065 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
5066 & ggthet(l,k,m,ityp1,ityp2,ityp3),
5067 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
5068 write (iout,*) cosph1ph2(l,k)*sinkt(m),
5069 & cosph1ph2(k,l)*sinkt(m),
5070 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
5077 if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
5078 & 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
5079 & phii1*rad2deg,ethetai
5081 etheta=etheta+ethetai
5082 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5084 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
5085 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
5086 gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
5092 c-----------------------------------------------------------------------------
5093 subroutine esc(escloc)
5094 C Calculate the local energy of a side chain and its derivatives in the
5095 C corresponding virtual-bond valence angles THETA and the spherical angles
5097 implicit real*8 (a-h,o-z)
5098 include 'DIMENSIONS'
5099 include 'COMMON.GEO'
5100 include 'COMMON.LOCAL'
5101 include 'COMMON.VAR'
5102 include 'COMMON.INTERACT'
5103 include 'COMMON.DERIV'
5104 include 'COMMON.CHAIN'
5105 include 'COMMON.IOUNITS'
5106 include 'COMMON.NAMES'
5107 include 'COMMON.FFIELD'
5108 include 'COMMON.CONTROL'
5109 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
5110 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
5111 common /sccalc/ time11,time12,time112,theti,it,nlobit
5114 c write (iout,'(a)') 'ESC'
5115 do i=loc_start,loc_end
5117 if (it.eq.10) goto 1
5119 c print *,'i=',i,' it=',it,' nlobit=',nlobit
5120 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
5121 theti=theta(i+1)-pipol
5126 if (x(2).gt.pi-delta) then
5130 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5132 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5133 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
5135 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5136 & ddersc0(1),dersc(1))
5137 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
5138 & ddersc0(3),dersc(3))
5140 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5142 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5143 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5144 & dersc0(2),esclocbi,dersc02)
5145 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5147 call splinthet(x(2),0.5d0*delta,ss,ssd)
5152 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5154 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5155 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5157 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5159 c write (iout,*) escloci
5160 else if (x(2).lt.delta) then
5164 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5166 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5167 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5169 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5170 & ddersc0(1),dersc(1))
5171 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5172 & ddersc0(3),dersc(3))
5174 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5176 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5177 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5178 & dersc0(2),esclocbi,dersc02)
5179 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5184 call splinthet(x(2),0.5d0*delta,ss,ssd)
5186 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5188 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5189 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5191 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5192 c write (iout,*) escloci
5194 call enesc(x,escloci,dersc,ddummy,.false.)
5197 escloc=escloc+escloci
5198 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5199 & 'escloc',i,escloci
5200 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5202 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5204 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5205 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5210 C---------------------------------------------------------------------------
5211 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5212 implicit real*8 (a-h,o-z)
5213 include 'DIMENSIONS'
5214 include 'COMMON.GEO'
5215 include 'COMMON.LOCAL'
5216 include 'COMMON.IOUNITS'
5217 common /sccalc/ time11,time12,time112,theti,it,nlobit
5218 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5219 double precision contr(maxlob,-1:1)
5221 c write (iout,*) 'it=',it,' nlobit=',nlobit
5225 if (mixed) ddersc(j)=0.0d0
5229 C Because of periodicity of the dependence of the SC energy in omega we have
5230 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5231 C To avoid underflows, first compute & store the exponents.
5239 z(k)=x(k)-censc(k,j,it)
5244 Axk=Axk+gaussc(l,k,j,it)*z(l)
5250 expfac=expfac+Ax(k,j,iii)*z(k)
5258 C As in the case of ebend, we want to avoid underflows in exponentiation and
5259 C subsequent NaNs and INFs in energy calculation.
5260 C Find the largest exponent
5264 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5268 cd print *,'it=',it,' emin=',emin
5270 C Compute the contribution to SC energy and derivatives
5275 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5276 if(adexp.ne.adexp) adexp=1.0
5279 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5281 cd print *,'j=',j,' expfac=',expfac
5282 escloc_i=escloc_i+expfac
5284 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5288 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5289 & +gaussc(k,2,j,it))*expfac
5296 dersc(1)=dersc(1)/cos(theti)**2
5297 ddersc(1)=ddersc(1)/cos(theti)**2
5300 escloci=-(dlog(escloc_i)-emin)
5302 dersc(j)=dersc(j)/escloc_i
5306 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5311 C------------------------------------------------------------------------------
5312 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5313 implicit real*8 (a-h,o-z)
5314 include 'DIMENSIONS'
5315 include 'COMMON.GEO'
5316 include 'COMMON.LOCAL'
5317 include 'COMMON.IOUNITS'
5318 common /sccalc/ time11,time12,time112,theti,it,nlobit
5319 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5320 double precision contr(maxlob)
5331 z(k)=x(k)-censc(k,j,it)
5337 Axk=Axk+gaussc(l,k,j,it)*z(l)
5343 expfac=expfac+Ax(k,j)*z(k)
5348 C As in the case of ebend, we want to avoid underflows in exponentiation and
5349 C subsequent NaNs and INFs in energy calculation.
5350 C Find the largest exponent
5353 if (emin.gt.contr(j)) emin=contr(j)
5357 C Compute the contribution to SC energy and derivatives
5361 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5362 escloc_i=escloc_i+expfac
5364 dersc(k)=dersc(k)+Ax(k,j)*expfac
5366 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5367 & +gaussc(1,2,j,it))*expfac
5371 dersc(1)=dersc(1)/cos(theti)**2
5372 dersc12=dersc12/cos(theti)**2
5373 escloci=-(dlog(escloc_i)-emin)
5375 dersc(j)=dersc(j)/escloc_i
5377 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5381 c----------------------------------------------------------------------------------
5382 subroutine esc(escloc)
5383 C Calculate the local energy of a side chain and its derivatives in the
5384 C corresponding virtual-bond valence angles THETA and the spherical angles
5385 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5386 C added by Urszula Kozlowska. 07/11/2007
5388 implicit real*8 (a-h,o-z)
5389 include 'DIMENSIONS'
5390 include 'COMMON.GEO'
5391 include 'COMMON.LOCAL'
5392 include 'COMMON.VAR'
5393 include 'COMMON.SCROT'
5394 include 'COMMON.INTERACT'
5395 include 'COMMON.DERIV'
5396 include 'COMMON.CHAIN'
5397 include 'COMMON.IOUNITS'
5398 include 'COMMON.NAMES'
5399 include 'COMMON.FFIELD'
5400 include 'COMMON.CONTROL'
5401 include 'COMMON.VECTORS'
5402 double precision x_prime(3),y_prime(3),z_prime(3)
5403 & , sumene,dsc_i,dp2_i,x(65),
5404 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5405 & de_dxx,de_dyy,de_dzz,de_dt
5406 double precision s1_t,s1_6_t,s2_t,s2_6_t
5408 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5409 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5410 & dt_dCi(3),dt_dCi1(3)
5411 common /sccalc/ time11,time12,time112,theti,it,nlobit
5414 c write(iout,*) "ESC: loc_start",loc_start," loc_end",loc_end
5415 do i=loc_start,loc_end
5416 costtab(i+1) =dcos(theta(i+1))
5417 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5418 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5419 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5420 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5421 cosfac=dsqrt(cosfac2)
5422 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5423 sinfac=dsqrt(sinfac2)
5425 if (it.eq.10) goto 1
5427 C Compute the axes of tghe local cartesian coordinates system; store in
5428 c x_prime, y_prime and z_prime
5435 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5436 C & dc_norm(3,i+nres)
5438 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5439 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5442 z_prime(j) = -uz(j,i-1)
5445 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5446 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5447 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5448 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5449 c & " xy",scalar(x_prime(1),y_prime(1)),
5450 c & " xz",scalar(x_prime(1),z_prime(1)),
5451 c & " yy",scalar(y_prime(1),y_prime(1)),
5452 c & " yz",scalar(y_prime(1),z_prime(1)),
5453 c & " zz",scalar(z_prime(1),z_prime(1))
5455 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5456 C to local coordinate system. Store in xx, yy, zz.
5462 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5463 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5464 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5471 C Compute the energy of the ith side cbain
5473 c write (2,*) "xx",xx," yy",yy," zz",zz
5476 x(j) = sc_parmin(j,it)
5479 Cc diagnostics - remove later
5481 yy1 = dsin(alph(2))*dcos(omeg(2))
5482 zz1 = -dsin(alph(2))*dsin(omeg(2))
5483 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5484 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5486 C," --- ", xx_w,yy_w,zz_w
5489 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5490 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5492 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5493 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5495 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5496 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5497 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5498 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5499 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5501 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5502 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5503 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5504 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5505 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5507 dsc_i = 0.743d0+x(61)
5509 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5510 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5511 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5512 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5513 s1=(1+x(63))/(0.1d0 + dscp1)
5514 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5515 s2=(1+x(65))/(0.1d0 + dscp2)
5516 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5517 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5518 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5519 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5521 c & dscp1,dscp2,sumene
5522 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5523 escloc = escloc + sumene
5524 c write (2,*) "i",i," escloc",sumene,escloc
5527 C This section to check the numerical derivatives of the energy of ith side
5528 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5529 C #define DEBUG in the code to turn it on.
5531 write (2,*) "sumene =",sumene
5535 write (2,*) xx,yy,zz
5536 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5537 de_dxx_num=(sumenep-sumene)/aincr
5539 write (2,*) "xx+ sumene from enesc=",sumenep
5542 write (2,*) xx,yy,zz
5543 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5544 de_dyy_num=(sumenep-sumene)/aincr
5546 write (2,*) "yy+ sumene from enesc=",sumenep
5549 write (2,*) xx,yy,zz
5550 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5551 de_dzz_num=(sumenep-sumene)/aincr
5553 write (2,*) "zz+ sumene from enesc=",sumenep
5554 costsave=cost2tab(i+1)
5555 sintsave=sint2tab(i+1)
5556 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5557 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5558 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5559 de_dt_num=(sumenep-sumene)/aincr
5560 write (2,*) " t+ sumene from enesc=",sumenep
5561 cost2tab(i+1)=costsave
5562 sint2tab(i+1)=sintsave
5563 C End of diagnostics section.
5566 C Compute the gradient of esc
5568 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5569 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5570 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5571 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5572 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5573 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5574 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5575 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5576 pom1=(sumene3*sint2tab(i+1)+sumene1)
5577 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5578 pom2=(sumene4*cost2tab(i+1)+sumene2)
5579 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5580 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5581 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5582 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5584 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5585 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5586 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5588 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5589 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5590 & +(pom1+pom2)*pom_dx
5592 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5595 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5596 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5597 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5599 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5600 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5601 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5602 & +x(59)*zz**2 +x(60)*xx*zz
5603 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5604 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5605 & +(pom1-pom2)*pom_dy
5607 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5610 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5611 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5612 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5613 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5614 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5615 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5616 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5617 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5619 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5622 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5623 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5624 & +pom1*pom_dt1+pom2*pom_dt2
5626 write(2,*), "de_dt = ", de_dt,de_dt_num
5630 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5631 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5632 cosfac2xx=cosfac2*xx
5633 sinfac2yy=sinfac2*yy
5635 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5637 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5639 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5640 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5641 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5642 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5643 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5644 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5645 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5646 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5647 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5648 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5652 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5653 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5656 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5657 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5658 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5660 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5661 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5665 dXX_Ctab(k,i)=dXX_Ci(k)
5666 dXX_C1tab(k,i)=dXX_Ci1(k)
5667 dYY_Ctab(k,i)=dYY_Ci(k)
5668 dYY_C1tab(k,i)=dYY_Ci1(k)
5669 dZZ_Ctab(k,i)=dZZ_Ci(k)
5670 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5671 dXX_XYZtab(k,i)=dXX_XYZ(k)
5672 dYY_XYZtab(k,i)=dYY_XYZ(k)
5673 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5677 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5678 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5679 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5680 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5681 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5683 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5684 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5685 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5686 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5687 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5688 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5689 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5690 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5692 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5693 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5695 C to check gradient call subroutine check_grad
5701 c------------------------------------------------------------------------------
5702 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5704 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5705 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5706 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5707 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5709 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5710 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5712 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5713 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5714 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5715 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5716 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5718 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5719 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5720 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5721 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5722 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5724 dsc_i = 0.743d0+x(61)
5726 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5727 & *(xx*cost2+yy*sint2))
5728 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5729 & *(xx*cost2-yy*sint2))
5730 s1=(1+x(63))/(0.1d0 + dscp1)
5731 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5732 s2=(1+x(65))/(0.1d0 + dscp2)
5733 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5734 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5735 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5740 c------------------------------------------------------------------------------
5741 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5743 C This procedure calculates two-body contact function g(rij) and its derivative:
5746 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5749 C where x=(rij-r0ij)/delta
5751 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5754 double precision rij,r0ij,eps0ij,fcont,fprimcont
5755 double precision x,x2,x4,delta
5759 if (x.lt.-1.0D0) then
5762 else if (x.le.1.0D0) then
5765 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5766 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5773 c------------------------------------------------------------------------------
5774 subroutine splinthet(theti,delta,ss,ssder)
5775 implicit real*8 (a-h,o-z)
5776 include 'DIMENSIONS'
5777 include 'COMMON.VAR'
5778 include 'COMMON.GEO'
5781 if (theti.gt.pipol) then
5782 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5784 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5789 c------------------------------------------------------------------------------
5790 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5792 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5793 double precision ksi,ksi2,ksi3,a1,a2,a3
5794 a1=fprim0*delta/(f1-f0)
5800 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5801 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5804 c------------------------------------------------------------------------------
5805 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5807 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5808 double precision ksi,ksi2,ksi3,a1,a2,a3
5813 a2=3*(f1x-f0x)-2*fprim0x*delta
5814 a3=fprim0x*delta-2*(f1x-f0x)
5815 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5818 C-----------------------------------------------------------------------------
5820 C-----------------------------------------------------------------------------
5821 subroutine etor(etors,edihcnstr)
5822 implicit real*8 (a-h,o-z)
5823 include 'DIMENSIONS'
5824 include 'COMMON.VAR'
5825 include 'COMMON.GEO'
5826 include 'COMMON.LOCAL'
5827 include 'COMMON.TORSION'
5828 include 'COMMON.INTERACT'
5829 include 'COMMON.DERIV'
5830 include 'COMMON.CHAIN'
5831 include 'COMMON.NAMES'
5832 include 'COMMON.IOUNITS'
5833 include 'COMMON.FFIELD'
5834 include 'COMMON.TORCNSTR'
5835 include 'COMMON.CONTROL'
5837 C Set lprn=.true. for debugging
5841 do i=iphi_start,iphi_end
5843 itori=itortyp(itype(i-2))
5844 itori1=itortyp(itype(i-1))
5847 C Proline-Proline pair is a special case...
5848 if (itori.eq.3 .and. itori1.eq.3) then
5849 if (phii.gt.-dwapi3) then
5851 fac=1.0D0/(1.0D0-cosphi)
5852 etorsi=v1(1,3,3)*fac
5853 etorsi=etorsi+etorsi
5854 etors=etors+etorsi-v1(1,3,3)
5855 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5856 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5859 v1ij=v1(j+1,itori,itori1)
5860 v2ij=v2(j+1,itori,itori1)
5863 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5864 if (energy_dec) etors_ii=etors_ii+
5865 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5866 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5870 v1ij=v1(j,itori,itori1)
5871 v2ij=v2(j,itori,itori1)
5874 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5875 if (energy_dec) etors_ii=etors_ii+
5876 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5877 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5880 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5883 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5884 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5885 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5886 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5887 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5889 ! 6/20/98 - dihedral angle constraints
5892 itori=idih_constr(i)
5895 if (difi.gt.drange(i)) then
5897 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5898 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5899 else if (difi.lt.-drange(i)) then
5901 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5902 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5904 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5905 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5907 ! write (iout,*) 'edihcnstr',edihcnstr
5910 c------------------------------------------------------------------------------
5911 c LICZENIE WIEZOW Z ROWNANIA ENERGII MODELLERA
5912 subroutine e_modeller(ehomology_constr)
5913 ehomology_constr=0.0d0
5914 write (iout,*) "!!!!!UWAGA, JESTEM W DZIWNEJ PETLI, TEST!!!!!"
5917 C !!!!!!!! NIE CZYTANE !!!!!!!!!!!
5919 c------------------------------------------------------------------------------
5920 subroutine etor_d(etors_d)
5924 c----------------------------------------------------------------------------
5926 subroutine etor(etors,edihcnstr)
5927 implicit real*8 (a-h,o-z)
5928 include 'DIMENSIONS'
5929 include 'COMMON.VAR'
5930 include 'COMMON.GEO'
5931 include 'COMMON.LOCAL'
5932 include 'COMMON.TORSION'
5933 include 'COMMON.INTERACT'
5934 include 'COMMON.DERIV'
5935 include 'COMMON.CHAIN'
5936 include 'COMMON.NAMES'
5937 include 'COMMON.IOUNITS'
5938 include 'COMMON.FFIELD'
5939 include 'COMMON.TORCNSTR'
5940 include 'COMMON.CONTROL'
5942 C Set lprn=.true. for debugging
5946 do i=iphi_start,iphi_end
5948 itori=itortyp(itype(i-2))
5949 itori1=itortyp(itype(i-1))
5952 C Regular cosine and sine terms
5953 do j=1,nterm(itori,itori1)
5954 v1ij=v1(j,itori,itori1)
5955 v2ij=v2(j,itori,itori1)
5958 etors=etors+v1ij*cosphi+v2ij*sinphi
5959 if (energy_dec) etors_ii=etors_ii+
5960 & v1ij*cosphi+v2ij*sinphi
5961 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5965 C E = SUM ----------------------------------- - v1
5966 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5968 cosphi=dcos(0.5d0*phii)
5969 sinphi=dsin(0.5d0*phii)
5970 do j=1,nlor(itori,itori1)
5971 vl1ij=vlor1(j,itori,itori1)
5972 vl2ij=vlor2(j,itori,itori1)
5973 vl3ij=vlor3(j,itori,itori1)
5974 pom=vl2ij*cosphi+vl3ij*sinphi
5975 pom1=1.0d0/(pom*pom+1.0d0)
5976 etors=etors+vl1ij*pom1
5977 if (energy_dec) etors_ii=etors_ii+
5980 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5982 C Subtract the constant term
5983 etors=etors-v0(itori,itori1)
5984 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5985 & 'etor',i,etors_ii-v0(itori,itori1)
5987 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5988 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5989 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5990 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5991 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5993 ! 6/20/98 - dihedral angle constraints
5995 c do i=1,ndih_constr
5996 do i=idihconstr_start,idihconstr_end
5997 itori=idih_constr(i)
5999 difi=pinorm(phii-phi0(i))
6000 if (difi.gt.drange(i)) then
6002 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
6003 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
6004 else if (difi.lt.-drange(i)) then
6006 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
6007 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
6011 c write (iout,*) "gloci", gloc(i-3,icg)
6012 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
6013 cd & rad2deg*phi0(i), rad2deg*drange(i),
6014 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
6016 cd write (iout,*) 'edihcnstr',edihcnstr
6019 c----------------------------------------------------------------------------
6020 c MODELLER restraint function
6021 subroutine e_modeller(ehomology_constr)
6022 implicit real*8 (a-h,o-z)
6023 include 'DIMENSIONS'
6025 integer nnn, i, j, k, ki, irec, l
6026 integer katy, odleglosci, test7
6027 real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
6029 real*8 distance(max_template),distancek(max_template),
6030 & min_odl,godl(max_template),dih_diff(max_template)
6033 c FP - 30/10/2014 Temporary specifications for homology restraints
6035 double precision utheta_i,gutheta_i,sum_gtheta,sum_sgtheta,
6037 double precision, dimension (maxres) :: guscdiff,usc_diff
6038 double precision, dimension (max_template) ::
6039 & gtheta,dscdiff,uscdiffk,guscdiff2,guscdiff3,
6043 include 'COMMON.SBRIDGE'
6044 include 'COMMON.CHAIN'
6045 include 'COMMON.GEO'
6046 include 'COMMON.DERIV'
6047 include 'COMMON.LOCAL'
6048 include 'COMMON.INTERACT'
6049 include 'COMMON.VAR'
6050 include 'COMMON.IOUNITS'
6052 include 'COMMON.CONTROL'
6054 c From subroutine Econstr_back
6056 include 'COMMON.NAMES'
6057 include 'COMMON.TIME1'
6062 distancek(i)=9999999.9
6068 c Pseudo-energy and gradient from homology restraints (MODELLER-like
6070 C AL 5/2/14 - Introduce list of restraints
6071 c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
6073 write(iout,*) "------- dist restrs start -------"
6075 do ii = link_start_homo,link_end_homo
6079 c write (iout,*) "dij(",i,j,") =",dij
6081 do k=1,constr_homology
6082 c write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
6083 if(.not.l_homo(k,ii)) then
6087 distance(k)=odl(k,ii)-dij
6088 c write (iout,*) "distance(",k,") =",distance(k)
6090 c For Gaussian-type Urestr
6092 distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument
6093 c write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii)
6094 c write (iout,*) "distancek(",k,") =",distancek(k)
6095 c distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
6097 c For Lorentzian-type Urestr
6099 if (waga_dist.lt.0.0d0) then
6100 sigma_odlir(k,ii)=dsqrt(1/sigma_odl(k,ii))
6101 distancek(k)=distance(k)**2/(sigma_odlir(k,ii)*
6102 & (distance(k)**2+sigma_odlir(k,ii)**2))
6107 c min_odl=minval(distancek)
6108 do kk=1,constr_homology
6109 if(l_homo(kk,ii)) then
6110 min_odl=distancek(kk)
6114 do kk=1,constr_homology
6115 if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl)
6116 & min_odl=distancek(kk)
6118 c write (iout,* )"min_odl",min_odl
6120 write (iout,*) "ij dij",i,j,dij
6121 write (iout,*) "distance",(distance(k),k=1,constr_homology)
6122 write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
6123 write (iout,* )"min_odl",min_odl
6128 if (waga_dist.ge.0.0d0) then
6134 do k=1,constr_homology
6135 c Nie wiem po co to liczycie jeszcze raz!
6136 c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
6137 c & (2*(sigma_odl(i,j,k))**2))
6138 if(.not.l_homo(k,ii)) cycle
6139 if (waga_dist.ge.0.0d0) then
6141 c For Gaussian-type Urestr
6143 godl(k)=dexp(-distancek(k)+min_odl)
6144 odleg2=odleg2+godl(k)
6146 c For Lorentzian-type Urestr
6149 odleg2=odleg2+distancek(k)
6152 ccc write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3,
6153 ccc & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=",
6154 ccc & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1),
6155 ccc & "sigma_odl(i,j,k)=", sigma_odl(i,j,k)
6158 c write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6159 c write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6161 write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
6162 write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
6164 if (waga_dist.ge.0.0d0) then
6166 c For Gaussian-type Urestr
6168 odleg=odleg-dLOG(odleg2/constr_homology)+min_odl
6170 c For Lorentzian-type Urestr
6173 odleg=odleg+odleg2/constr_homology
6176 c write (iout,*) "odleg",odleg ! sum of -ln-s
6179 c For Gaussian-type Urestr
6181 if (waga_dist.ge.0.0d0) sum_godl=odleg2
6183 do k=1,constr_homology
6184 c godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6185 c & *waga_dist)+min_odl
6186 c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
6188 if(.not.l_homo(k,ii)) cycle
6189 if (waga_dist.ge.0.0d0) then
6190 c For Gaussian-type Urestr
6192 sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd
6194 c For Lorentzian-type Urestr
6197 sgodl=-2*sigma_odlir(k,ii)*(distance(k)/(distance(k)**2+
6198 & sigma_odlir(k,ii)**2)**2)
6200 sum_sgodl=sum_sgodl+sgodl
6202 c sgodl2=sgodl2+sgodl
6203 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1"
6204 c write(iout,*) "constr_homology=",constr_homology
6205 c write(iout,*) i, j, k, "TEST K"
6207 if (waga_dist.ge.0.0d0) then
6209 c For Gaussian-type Urestr
6211 grad_odl3=waga_homology(iset)*waga_dist
6212 & *sum_sgodl/(sum_godl*dij)
6214 c For Lorentzian-type Urestr
6217 c Original grad expr modified by analogy w Gaussian-type Urestr grad
6218 c grad_odl3=-waga_homology(iset)*waga_dist*sum_sgodl
6219 grad_odl3=-waga_homology(iset)*waga_dist*
6220 & sum_sgodl/(constr_homology*dij)
6223 c grad_odl3=sum_sgodl/(sum_godl*dij)
6226 c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2"
6227 c write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2),
6228 c & (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
6230 ccc write(iout,*) godl, sgodl, grad_odl3
6232 c grad_odl=grad_odl+grad_odl3
6235 ggodl=grad_odl3*(c(jik,i)-c(jik,j))
6236 ccc write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1))
6237 ccc write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl,
6238 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6239 ghpbc(jik,i)=ghpbc(jik,i)+ggodl
6240 ghpbc(jik,j)=ghpbc(jik,j)-ggodl
6241 ccc write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl,
6242 ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
6243 c if (i.eq.25.and.j.eq.27) then
6244 c write(iout,*) "jik",jik,"i",i,"j",j
6245 c write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl
6246 c write(iout,*) "grad_odl3",grad_odl3
6247 c write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j)
6248 c write(iout,*) "ggodl",ggodl
6249 c write(iout,*) "ghpbc(",jik,i,")",
6250 c & ghpbc(jik,i),"ghpbc(",jik,j,")",
6254 ccc write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=",
6255 ccc & dLOG(odleg2),"-odleg=", -odleg
6257 enddo ! ii-loop for dist
6259 write(iout,*) "------- dist restrs end -------"
6260 c if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or.
6261 c & waga_d.eq.1.0d0) call sum_gradient
6263 c Pseudo-energy and gradient from dihedral-angle restraints from
6264 c homology templates
6265 c write (iout,*) "End of distance loop"
6268 c write (iout,*) idihconstr_start_homo,idihconstr_end_homo
6270 write(iout,*) "------- dih restrs start -------"
6271 do i=idihconstr_start_homo,idihconstr_end_homo
6272 write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg)
6275 do i=idihconstr_start_homo,idihconstr_end_homo
6281 c betai=beta(i,i+1,i+2,i+3)
6283 c write (iout,*) "betai =",betai
6284 do k=1,constr_homology
6285 dih_diff(k)=pinorm(dih(k,i)-betai)
6286 c write (iout,*) "dih_diff(",k,") =",dih_diff(k)
6287 c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
6288 c & -(6.28318-dih_diff(i,k))
6289 c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
6290 c & 6.28318+dih_diff(i,k)
6292 kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
6294 kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
6296 c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
6299 c write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
6302 c write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
6303 c write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
6305 write (iout,*) "i",i," betai",betai," kat2",kat2
6306 write (iout,*) "gdih",(gdih(k),k=1,constr_homology)
6308 if (kat2.le.1.0d-14) cycle
6309 kat=kat-dLOG(kat2/constr_homology)
6310 c write (iout,*) "kat",kat ! sum of -ln-s
6312 ccc write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=",
6313 ccc & dLOG(kat2), "-kat=", -kat
6315 c ----------------------------------------------------------------------
6317 c ----------------------------------------------------------------------
6321 do k=1,constr_homology
6323 sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd
6325 sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i) ! waga_angle rmvd
6327 c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
6328 sum_sgdih=sum_sgdih+sgdih
6330 c grad_dih3=sum_sgdih/sum_gdih
6331 grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
6333 c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
6334 ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
6335 ccc & gloc(nphi+i-3,icg)
6336 gloc(i-3,icg)=gloc(i-3,icg)+grad_dih3
6338 c write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
6340 ccc write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3,
6341 ccc & gloc(nphi+i-3,icg)
6343 enddo ! i-loop for dih
6345 write(iout,*) "------- dih restrs end -------"
6348 c Pseudo-energy and gradient for theta angle restraints from
6349 c homology templates
6350 c FP 01/15 - inserted from econstr_local_test.F, loop structure
6354 c For constr_homology reference structures (FP)
6356 c Uconst_back_tot=0.0d0
6359 c Econstr_back legacy
6361 c do i=ithet_start,ithet_end
6364 c do i=loc_start,loc_end
6367 duscdiffx(j,i)=0.0d0
6372 c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
6373 c write (iout,*) "waga_theta",waga_theta
6374 if (waga_theta.gt.0.0d0) then
6376 write (iout,*) "usampl",usampl
6377 write(iout,*) "------- theta restrs start -------"
6378 c do i=ithet_start,ithet_end
6379 c write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg)
6382 c write (iout,*) "maxres",maxres,"nres",nres
6384 do i=ithet_start,ithet_end
6387 c ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
6389 c Deviation of theta angles wrt constr_homology ref structures
6391 utheta_i=0.0d0 ! argument of Gaussian for single k
6393 gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6397 c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
6398 c over residues in a fragment
6399 c write (iout,*) "theta(",i,")=",theta(i)
6400 do k=1,constr_homology
6402 c dtheta_i=theta(j)-thetaref(j,iref)
6403 c dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
6404 theta_diff(k)=thetatpl(k,i)-theta(i)
6406 utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
6407 c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
6408 gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
6409 gutheta_i=gutheta_i+gtheta(k) ! Sum of Gaussians (pk)
6410 c Gradient for single Gaussian restraint in subr Econstr_back
6411 c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
6414 c write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps
6415 c write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps
6418 c Gradient for multiple Gaussian restraint
6419 sum_gtheta=gutheta_i
6421 do k=1,constr_homology
6422 c New generalized expr for multiple Gaussian from Econstr_back
6423 sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd
6425 c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
6426 sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
6428 c Final value of gradient using same var as in Econstr_back
6429 gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
6430 & +sum_sgtheta/sum_gtheta*waga_theta
6431 & *waga_homology(iset)
6432 c dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
6433 c & *waga_homology(iset)
6434 c dutheta(i)=sum_sgtheta/sum_gtheta
6436 c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
6437 Eval=Eval-dLOG(gutheta_i/constr_homology)
6438 c write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps
6439 c write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s
6440 c Uconst_back=Uconst_back+utheta(i)
6441 enddo ! (i-loop for theta)
6443 write(iout,*) "------- theta restrs end -------"
6447 c Deviation of local SC geometry
6449 c Separation of two i-loops (instructed by AL - 11/3/2014)
6451 c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
6452 c write (iout,*) "waga_d",waga_d
6455 write(iout,*) "------- SC restrs start -------"
6456 write (iout,*) "Initial duscdiff,duscdiffx"
6457 do i=loc_start,loc_end
6458 write (iout,*) i,(duscdiff(jik,i),jik=1,3),
6459 & (duscdiffx(jik,i),jik=1,3)
6462 do i=loc_start,loc_end
6463 usc_diff_i=0.0d0 ! argument of Gaussian for single k
6465 guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
6469 c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
6470 c write(iout,*) "xxtab, yytab, zztab"
6471 c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
6472 do k=1,constr_homology
6474 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6475 c Original sign inverted for calc of gradients (s. Econstr_back)
6476 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6477 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6478 c write(iout,*) "dxx, dyy, dzz"
6479 c write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6481 usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d rmvd from Gaussian argument
6482 c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
6483 c uscdiffk(k)=usc_diff(i)
6484 guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
6485 guscdiff(i)=guscdiff(i)+guscdiff2(k) !Sum of Gaussians (pk)
6486 c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
6487 c & xxref(j),yyref(j),zzref(j)
6492 c Generalized expression for multiple Gaussian acc to that for a single
6493 c Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014)
6495 c Original implementation
6496 c sum_guscdiff=guscdiff(i)
6498 c sum_sguscdiff=0.0d0
6499 c do k=1,constr_homology
6500 c sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d?
6501 c sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff
6502 c sum_sguscdiff=sum_sguscdiff+sguscdiff
6505 c Implementation of new expressions for gradient (Jan. 2015)
6507 c grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !?
6508 do k=1,constr_homology
6510 c New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong
6511 c before. Now the drivatives should be correct
6513 dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
6514 c Original sign inverted for calc of gradients (s. Econstr_back)
6515 dyy=-yytpl(k,i)+yytab(i) ! ibid y
6516 dzz=-zztpl(k,i)+zztab(i) ! ibid z
6518 c New implementation
6520 sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong!
6521 & sigma_d(k,i) ! for the grad wrt r'
6522 c sum_sguscdiff=sum_sguscdiff+sum_guscdiff
6525 c New implementation
6526 sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
6528 duscdiff(jik,i-1)=duscdiff(jik,i-1)+
6529 & sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
6530 & dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i)
6531 duscdiff(jik,i)=duscdiff(jik,i)+
6532 & sum_guscdiff*(dXX_Ctab(jik,i)*dxx+
6533 & dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i)
6534 duscdiffx(jik,i)=duscdiffx(jik,i)+
6535 & sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+
6536 & dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i)
6539 write(iout,*) "jik",jik,"i",i
6540 write(iout,*) "dxx, dyy, dzz"
6541 write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
6542 write(iout,*) "guscdiff2(",k,")",guscdiff2(k)
6543 c write(iout,*) "sum_sguscdiff",sum_sguscdiff
6544 cc write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i)
6545 c write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i)
6546 c write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i)
6547 c write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i)
6548 c write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i)
6549 c write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i)
6550 c write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i)
6551 c write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i)
6552 c write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i)
6553 c write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1)
6554 c write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i)
6555 c write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i)
6561 c uscdiff(i)=-dLOG(guscdiff(i)/(ii-1)) ! Weighting by (ii-1) required?
6562 c usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ?
6564 c write (iout,*) i," uscdiff",uscdiff(i)
6566 c Put together deviations from local geometry
6568 c Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
6569 c & wfrag_back(3,i,iset)*uscdiff(i)
6570 Erot=Erot-dLOG(guscdiff(i)/constr_homology)
6571 c write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps
6572 c write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s
6573 c Uconst_back=Uconst_back+usc_diff(i)
6575 c Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?)
6577 c New implment: multiplied by sum_sguscdiff
6580 enddo ! (i-loop for dscdiff)
6585 write(iout,*) "------- SC restrs end -------"
6586 write (iout,*) "------ After SC loop in e_modeller ------"
6587 do i=loc_start,loc_end
6588 write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
6589 write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
6591 if (waga_theta.eq.1.0d0) then
6592 write (iout,*) "in e_modeller after SC restr end: dutheta"
6593 do i=ithet_start,ithet_end
6594 write (iout,*) i,dutheta(i)
6597 if (waga_d.eq.1.0d0) then
6598 write (iout,*) "e_modeller after SC loop: duscdiff/x"
6600 write (iout,*) i,(duscdiff(j,i),j=1,3)
6601 write (iout,*) i,(duscdiffx(j,i),j=1,3)
6606 c Total energy from homology restraints
6608 write (iout,*) "odleg",odleg," kat",kat
6611 c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
6613 c ehomology_constr=odleg+kat
6615 c For Lorentzian-type Urestr
6618 if (waga_dist.ge.0.0d0) then
6620 c For Gaussian-type Urestr
6622 ehomology_constr=(waga_dist*odleg+waga_angle*kat+
6623 & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6624 c write (iout,*) "ehomology_constr=",ehomology_constr
6627 c For Lorentzian-type Urestr
6629 ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
6630 & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
6631 c write (iout,*) "ehomology_constr=",ehomology_constr
6634 write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
6635 & "Eval",waga_theta,eval,
6636 & "Erot",waga_d,Erot
6637 write (iout,*) "ehomology_constr",ehomology_constr
6643 748 format(a8,f12.3,a6,f12.3,a7,f12.3)
6644 747 format(a12,i4,i4,i4,f8.3,f8.3)
6645 746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3)
6646 778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3)
6647 779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X,
6648 & f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3)
6651 c------------------------------------------------------------------------------
6652 subroutine etor_d(etors_d)
6653 C 6/23/01 Compute double torsional energy
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.INTERACT'
6661 include 'COMMON.DERIV'
6662 include 'COMMON.CHAIN'
6663 include 'COMMON.NAMES'
6664 include 'COMMON.IOUNITS'
6665 include 'COMMON.FFIELD'
6666 include 'COMMON.TORCNSTR'
6667 include 'COMMON.CONTROL'
6669 C Set lprn=.true. for debugging
6673 do i=iphid_start,iphid_end
6675 itori=itortyp(itype(i-2))
6676 itori1=itortyp(itype(i-1))
6677 itori2=itortyp(itype(i))
6682 do j=1,ntermd_1(itori,itori1,itori2)
6683 v1cij=v1c(1,j,itori,itori1,itori2)
6684 v1sij=v1s(1,j,itori,itori1,itori2)
6685 v2cij=v1c(2,j,itori,itori1,itori2)
6686 v2sij=v1s(2,j,itori,itori1,itori2)
6687 cosphi1=dcos(j*phii)
6688 sinphi1=dsin(j*phii)
6689 cosphi2=dcos(j*phii1)
6690 sinphi2=dsin(j*phii1)
6691 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
6692 & v2cij*cosphi2+v2sij*sinphi2
6693 if (energy_dec) etors_d_ii=etors_d_ii+
6694 & v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
6695 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
6696 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
6698 do k=2,ntermd_2(itori,itori1,itori2)
6700 v1cdij = v2c(k,l,itori,itori1,itori2)
6701 v2cdij = v2c(l,k,itori,itori1,itori2)
6702 v1sdij = v2s(k,l,itori,itori1,itori2)
6703 v2sdij = v2s(l,k,itori,itori1,itori2)
6704 cosphi1p2=dcos(l*phii+(k-l)*phii1)
6705 cosphi1m2=dcos(l*phii-(k-l)*phii1)
6706 sinphi1p2=dsin(l*phii+(k-l)*phii1)
6707 sinphi1m2=dsin(l*phii-(k-l)*phii1)
6708 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6709 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
6710 if (energy_dec) etors_d_ii=etors_d_ii+
6711 & v1cdij*cosphi1p2+v2cdij*cosphi1m2+
6712 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
6713 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
6714 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
6715 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
6716 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
6719 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
6720 & 'etor_d',i,etors_d_ii
6721 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
6722 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
6723 c write (iout,*) "gloci", gloc(i-3,icg)
6728 c------------------------------------------------------------------------------
6729 subroutine eback_sc_corr(esccor)
6730 c 7/21/2007 Correlations between the backbone-local and side-chain-local
6731 c conformational states; temporarily implemented as differences
6732 c between UNRES torsional potentials (dependent on three types of
6733 c residues) and the torsional potentials dependent on all 20 types
6734 c of residues computed from AM1 energy surfaces of terminally-blocked
6735 c amino-acid residues.
6736 implicit real*8 (a-h,o-z)
6737 include 'DIMENSIONS'
6738 include 'COMMON.VAR'
6739 include 'COMMON.GEO'
6740 include 'COMMON.LOCAL'
6741 include 'COMMON.TORSION'
6742 include 'COMMON.SCCOR'
6743 include 'COMMON.INTERACT'
6744 include 'COMMON.DERIV'
6745 include 'COMMON.CHAIN'
6746 include 'COMMON.NAMES'
6747 include 'COMMON.IOUNITS'
6748 include 'COMMON.FFIELD'
6749 include 'COMMON.CONTROL'
6751 C Set lprn=.true. for debugging
6754 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
6756 do i=itau_start,itau_end
6758 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
6759 isccori=isccortyp(itype(i-2))
6760 isccori1=isccortyp(itype(i-1))
6762 cccc Added 9 May 2012
6763 cc Tauangle is torsional engle depending on the value of first digit
6764 c(see comment below)
6765 cc Omicron is flat angle depending on the value of first digit
6766 c(see comment below)
6769 do intertyp=1,3 !intertyp
6770 cc Added 09 May 2012 (Adasko)
6771 cc Intertyp means interaction type of backbone mainchain correlation:
6772 c 1 = SC...Ca...Ca...Ca
6773 c 2 = Ca...Ca...Ca...SC
6774 c 3 = SC...Ca...Ca...SCi
6776 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
6777 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
6778 & (itype(i-1).eq.21)))
6779 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
6780 & .or.(itype(i-2).eq.21)))
6781 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6782 & (itype(i-1).eq.21)))) cycle
6783 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
6784 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
6786 do j=1,nterm_sccor(isccori,isccori1)
6787 v1ij=v1sccor(j,intertyp,isccori,isccori1)
6788 v2ij=v2sccor(j,intertyp,isccori,isccori1)
6789 cosphi=dcos(j*tauangle(intertyp,i))
6790 sinphi=dsin(j*tauangle(intertyp,i))
6791 esccor=esccor+v1ij*cosphi+v2ij*sinphi
6792 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6794 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6795 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6796 c &gloc_sc(intertyp,i-3,icg)
6798 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6799 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6800 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
6801 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6802 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6806 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6810 c----------------------------------------------------------------------------
6811 subroutine multibody(ecorr)
6812 C This subroutine calculates multi-body contributions to energy following
6813 C the idea of Skolnick et al. If side chains I and J make a contact and
6814 C at the same time side chains I+1 and J+1 make a contact, an extra
6815 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6816 implicit real*8 (a-h,o-z)
6817 include 'DIMENSIONS'
6818 include 'COMMON.IOUNITS'
6819 include 'COMMON.DERIV'
6820 include 'COMMON.INTERACT'
6821 include 'COMMON.CONTACTS'
6822 double precision gx(3),gx1(3)
6825 C Set lprn=.true. for debugging
6829 write (iout,'(a)') 'Contact function values:'
6831 write (iout,'(i2,20(1x,i2,f10.5))')
6832 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6847 num_conti=num_cont(i)
6848 num_conti1=num_cont(i1)
6853 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6854 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6855 cd & ' ishift=',ishift
6856 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6857 C The system gains extra energy.
6858 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6859 endif ! j1==j+-ishift
6868 c------------------------------------------------------------------------------
6869 double precision function esccorr(i,j,k,l,jj,kk)
6870 implicit real*8 (a-h,o-z)
6871 include 'DIMENSIONS'
6872 include 'COMMON.IOUNITS'
6873 include 'COMMON.DERIV'
6874 include 'COMMON.INTERACT'
6875 include 'COMMON.CONTACTS'
6876 double precision gx(3),gx1(3)
6881 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6882 C Calculate the multi-body contribution to energy.
6883 C Calculate multi-body contributions to the gradient.
6884 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6885 cd & k,l,(gacont(m,kk,k),m=1,3)
6887 gx(m) =ekl*gacont(m,jj,i)
6888 gx1(m)=eij*gacont(m,kk,k)
6889 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6890 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6891 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6892 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6896 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6901 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6907 c------------------------------------------------------------------------------
6908 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6909 C This subroutine calculates multi-body contributions to hydrogen-bonding
6910 implicit real*8 (a-h,o-z)
6911 include 'DIMENSIONS'
6912 include 'COMMON.IOUNITS'
6915 parameter (max_cont=maxconts)
6916 parameter (max_dim=26)
6917 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6918 double precision zapas(max_dim,maxconts,max_fg_procs),
6919 & zapas_recv(max_dim,maxconts,max_fg_procs)
6920 common /przechowalnia/ zapas
6921 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6922 & status_array(MPI_STATUS_SIZE,maxconts*2)
6924 include 'COMMON.SETUP'
6925 include 'COMMON.FFIELD'
6926 include 'COMMON.DERIV'
6927 include 'COMMON.INTERACT'
6928 include 'COMMON.CONTACTS'
6929 include 'COMMON.CONTROL'
6930 include 'COMMON.LOCAL'
6931 double precision gx(3),gx1(3),time00
6934 C Set lprn=.true. for debugging
6939 if (nfgtasks.le.1) goto 30
6941 write (iout,'(a)') 'Contact function values before RECEIVE:'
6943 write (iout,'(2i3,50(1x,i2,f5.2))')
6944 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6945 & j=1,num_cont_hb(i))
6949 do i=1,ntask_cont_from
6952 do i=1,ntask_cont_to
6955 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6957 C Make the list of contacts to send to send to other procesors
6958 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6960 do i=iturn3_start,iturn3_end
6961 c write (iout,*) "make contact list turn3",i," num_cont",
6963 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6965 do i=iturn4_start,iturn4_end
6966 c write (iout,*) "make contact list turn4",i," num_cont",
6968 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6972 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6974 do j=1,num_cont_hb(i)
6977 iproc=iint_sent_local(k,jjc,ii)
6978 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6979 if (iproc.gt.0) then
6980 ncont_sent(iproc)=ncont_sent(iproc)+1
6981 nn=ncont_sent(iproc)
6983 zapas(2,nn,iproc)=jjc
6984 zapas(3,nn,iproc)=facont_hb(j,i)
6985 zapas(4,nn,iproc)=ees0p(j,i)
6986 zapas(5,nn,iproc)=ees0m(j,i)
6987 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6988 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6989 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6990 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6991 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6992 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6993 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6994 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6995 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6996 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6997 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6998 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6999 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
7000 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
7001 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
7002 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
7003 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
7004 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
7005 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
7006 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
7007 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
7014 & "Numbers of contacts to be sent to other processors",
7015 & (ncont_sent(i),i=1,ntask_cont_to)
7016 write (iout,*) "Contacts sent"
7017 do ii=1,ntask_cont_to
7019 iproc=itask_cont_to(ii)
7020 write (iout,*) nn," contacts to processor",iproc,
7021 & " of CONT_TO_COMM group"
7023 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7031 CorrelID1=nfgtasks+fg_rank+1
7033 C Receive the numbers of needed contacts from other processors
7034 do ii=1,ntask_cont_from
7035 iproc=itask_cont_from(ii)
7037 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
7038 & FG_COMM,req(ireq),IERR)
7040 c write (iout,*) "IRECV ended"
7042 C Send the number of contacts needed by other processors
7043 do ii=1,ntask_cont_to
7044 iproc=itask_cont_to(ii)
7046 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
7047 & FG_COMM,req(ireq),IERR)
7049 c write (iout,*) "ISEND ended"
7050 c write (iout,*) "number of requests (nn)",ireq
7053 & call MPI_Waitall(ireq,req,status_array,ierr)
7055 c & "Numbers of contacts to be received from other processors",
7056 c & (ncont_recv(i),i=1,ntask_cont_from)
7060 do ii=1,ntask_cont_from
7061 iproc=itask_cont_from(ii)
7063 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
7064 c & " of CONT_TO_COMM group"
7068 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
7069 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7070 c write (iout,*) "ireq,req",ireq,req(ireq)
7073 C Send the contacts to processors that need them
7074 do ii=1,ntask_cont_to
7075 iproc=itask_cont_to(ii)
7077 c write (iout,*) nn," contacts to processor",iproc,
7078 c & " of CONT_TO_COMM group"
7081 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7082 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7083 c write (iout,*) "ireq,req",ireq,req(ireq)
7085 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7089 c write (iout,*) "number of requests (contacts)",ireq
7090 c write (iout,*) "req",(req(i),i=1,4)
7093 & call MPI_Waitall(ireq,req,status_array,ierr)
7094 do iii=1,ntask_cont_from
7095 iproc=itask_cont_from(iii)
7098 write (iout,*) "Received",nn," contacts from processor",iproc,
7099 & " of CONT_FROM_COMM group"
7102 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
7107 ii=zapas_recv(1,i,iii)
7108 c Flag the received contacts to prevent double-counting
7109 jj=-zapas_recv(2,i,iii)
7110 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7112 nnn=num_cont_hb(ii)+1
7115 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
7116 ees0p(nnn,ii)=zapas_recv(4,i,iii)
7117 ees0m(nnn,ii)=zapas_recv(5,i,iii)
7118 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
7119 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
7120 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
7121 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
7122 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
7123 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
7124 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
7125 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
7126 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
7127 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
7128 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
7129 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
7130 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
7131 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
7132 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
7133 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
7134 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
7135 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
7136 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
7137 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
7138 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
7143 write (iout,'(a)') 'Contact function values after receive:'
7145 write (iout,'(2i3,50(1x,i3,f5.2))')
7146 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7147 & j=1,num_cont_hb(i))
7154 write (iout,'(a)') 'Contact function values:'
7156 write (iout,'(2i3,50(1x,i3,f5.2))')
7157 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7158 & j=1,num_cont_hb(i))
7162 C Remove the loop below after debugging !!!
7169 C Calculate the local-electrostatic correlation terms
7170 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
7172 num_conti=num_cont_hb(i)
7173 num_conti1=num_cont_hb(i+1)
7180 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7181 c & ' jj=',jj,' kk=',kk
7182 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7183 & .or. j.lt.0 .and. j1.gt.0) .and.
7184 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7185 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7186 C The system gains extra energy.
7187 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
7188 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
7189 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
7191 else if (j1.eq.j) then
7192 C Contacts I-J and I-(J+1) occur simultaneously.
7193 C The system loses extra energy.
7194 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
7199 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7200 c & ' jj=',jj,' kk=',kk
7202 C Contacts I-J and (I+1)-J occur simultaneously.
7203 C The system loses extra energy.
7204 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
7211 c------------------------------------------------------------------------------
7212 subroutine add_hb_contact(ii,jj,itask)
7213 implicit real*8 (a-h,o-z)
7214 include "DIMENSIONS"
7215 include "COMMON.IOUNITS"
7218 parameter (max_cont=maxconts)
7219 parameter (max_dim=26)
7220 include "COMMON.CONTACTS"
7221 double precision zapas(max_dim,maxconts,max_fg_procs),
7222 & zapas_recv(max_dim,maxconts,max_fg_procs)
7223 common /przechowalnia/ zapas
7224 integer i,j,ii,jj,iproc,itask(4),nn
7225 c write (iout,*) "itask",itask
7228 if (iproc.gt.0) then
7229 do j=1,num_cont_hb(ii)
7231 c write (iout,*) "i",ii," j",jj," jjc",jjc
7233 ncont_sent(iproc)=ncont_sent(iproc)+1
7234 nn=ncont_sent(iproc)
7235 zapas(1,nn,iproc)=ii
7236 zapas(2,nn,iproc)=jjc
7237 zapas(3,nn,iproc)=facont_hb(j,ii)
7238 zapas(4,nn,iproc)=ees0p(j,ii)
7239 zapas(5,nn,iproc)=ees0m(j,ii)
7240 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
7241 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
7242 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
7243 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
7244 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
7245 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
7246 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
7247 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
7248 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
7249 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
7250 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
7251 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
7252 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
7253 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
7254 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
7255 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
7256 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
7257 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
7258 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
7259 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
7260 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
7268 c------------------------------------------------------------------------------
7269 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
7271 C This subroutine calculates multi-body contributions to hydrogen-bonding
7272 implicit real*8 (a-h,o-z)
7273 include 'DIMENSIONS'
7274 include 'COMMON.IOUNITS'
7277 parameter (max_cont=maxconts)
7278 parameter (max_dim=70)
7279 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
7280 double precision zapas(max_dim,maxconts,max_fg_procs),
7281 & zapas_recv(max_dim,maxconts,max_fg_procs)
7282 common /przechowalnia/ zapas
7283 integer status(MPI_STATUS_SIZE),req(maxconts*2),
7284 & status_array(MPI_STATUS_SIZE,maxconts*2)
7286 include 'COMMON.SETUP'
7287 include 'COMMON.FFIELD'
7288 include 'COMMON.DERIV'
7289 include 'COMMON.LOCAL'
7290 include 'COMMON.INTERACT'
7291 include 'COMMON.CONTACTS'
7292 include 'COMMON.CHAIN'
7293 include 'COMMON.CONTROL'
7294 double precision gx(3),gx1(3)
7295 integer num_cont_hb_old(maxres)
7297 double precision eello4,eello5,eelo6,eello_turn6
7298 external eello4,eello5,eello6,eello_turn6
7299 C Set lprn=.true. for debugging
7304 num_cont_hb_old(i)=num_cont_hb(i)
7308 if (nfgtasks.le.1) goto 30
7310 write (iout,'(a)') 'Contact function values before RECEIVE:'
7312 write (iout,'(2i3,50(1x,i2,f5.2))')
7313 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
7314 & j=1,num_cont_hb(i))
7318 do i=1,ntask_cont_from
7321 do i=1,ntask_cont_to
7324 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
7326 C Make the list of contacts to send to send to other procesors
7327 do i=iturn3_start,iturn3_end
7328 c write (iout,*) "make contact list turn3",i," num_cont",
7330 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
7332 do i=iturn4_start,iturn4_end
7333 c write (iout,*) "make contact list turn4",i," num_cont",
7335 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
7339 c write (iout,*) "make contact list longrange",i,ii," num_cont",
7341 do j=1,num_cont_hb(i)
7344 iproc=iint_sent_local(k,jjc,ii)
7345 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
7346 if (iproc.ne.0) then
7347 ncont_sent(iproc)=ncont_sent(iproc)+1
7348 nn=ncont_sent(iproc)
7350 zapas(2,nn,iproc)=jjc
7351 zapas(3,nn,iproc)=d_cont(j,i)
7355 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
7360 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
7368 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
7379 & "Numbers of contacts to be sent to other processors",
7380 & (ncont_sent(i),i=1,ntask_cont_to)
7381 write (iout,*) "Contacts sent"
7382 do ii=1,ntask_cont_to
7384 iproc=itask_cont_to(ii)
7385 write (iout,*) nn," contacts to processor",iproc,
7386 & " of CONT_TO_COMM group"
7388 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
7396 CorrelID1=nfgtasks+fg_rank+1
7398 C Receive the numbers of needed contacts from other processors
7399 do ii=1,ntask_cont_from
7400 iproc=itask_cont_from(ii)
7402 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
7403 & FG_COMM,req(ireq),IERR)
7405 c write (iout,*) "IRECV ended"
7407 C Send the number of contacts needed by other processors
7408 do ii=1,ntask_cont_to
7409 iproc=itask_cont_to(ii)
7411 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
7412 & FG_COMM,req(ireq),IERR)
7414 c write (iout,*) "ISEND ended"
7415 c write (iout,*) "number of requests (nn)",ireq
7418 & call MPI_Waitall(ireq,req,status_array,ierr)
7420 c & "Numbers of contacts to be received from other processors",
7421 c & (ncont_recv(i),i=1,ntask_cont_from)
7425 do ii=1,ntask_cont_from
7426 iproc=itask_cont_from(ii)
7428 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
7429 c & " of CONT_TO_COMM group"
7433 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
7434 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7435 c write (iout,*) "ireq,req",ireq,req(ireq)
7438 C Send the contacts to processors that need them
7439 do ii=1,ntask_cont_to
7440 iproc=itask_cont_to(ii)
7442 c write (iout,*) nn," contacts to processor",iproc,
7443 c & " of CONT_TO_COMM group"
7446 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
7447 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
7448 c write (iout,*) "ireq,req",ireq,req(ireq)
7450 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
7454 c write (iout,*) "number of requests (contacts)",ireq
7455 c write (iout,*) "req",(req(i),i=1,4)
7458 & call MPI_Waitall(ireq,req,status_array,ierr)
7459 do iii=1,ntask_cont_from
7460 iproc=itask_cont_from(iii)
7463 write (iout,*) "Received",nn," contacts from processor",iproc,
7464 & " of CONT_FROM_COMM group"
7467 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
7472 ii=zapas_recv(1,i,iii)
7473 c Flag the received contacts to prevent double-counting
7474 jj=-zapas_recv(2,i,iii)
7475 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
7477 nnn=num_cont_hb(ii)+1
7480 d_cont(nnn,ii)=zapas_recv(3,i,iii)
7484 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
7489 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
7497 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
7506 write (iout,'(a)') 'Contact function values after receive:'
7508 write (iout,'(2i3,50(1x,i3,5f6.3))')
7509 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7510 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7517 write (iout,'(a)') 'Contact function values:'
7519 write (iout,'(2i3,50(1x,i2,5f6.3))')
7520 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
7521 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
7527 C Remove the loop below after debugging !!!
7534 C Calculate the dipole-dipole interaction energies
7535 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
7536 do i=iatel_s,iatel_e+1
7537 num_conti=num_cont_hb(i)
7546 C Calculate the local-electrostatic correlation terms
7547 c write (iout,*) "gradcorr5 in eello5 before loop"
7549 c write (iout,'(i5,3f10.5)')
7550 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7552 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
7553 c write (iout,*) "corr loop i",i
7555 num_conti=num_cont_hb(i)
7556 num_conti1=num_cont_hb(i+1)
7563 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
7564 c & ' jj=',jj,' kk=',kk
7565 c if (j1.eq.j+1 .or. j1.eq.j-1) then
7566 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
7567 & .or. j.lt.0 .and. j1.gt.0) .and.
7568 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
7569 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
7570 C The system gains extra energy.
7572 sqd1=dsqrt(d_cont(jj,i))
7573 sqd2=dsqrt(d_cont(kk,i1))
7574 sred_geom = sqd1*sqd2
7575 IF (sred_geom.lt.cutoff_corr) THEN
7576 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
7578 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
7579 cd & ' jj=',jj,' kk=',kk
7580 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
7581 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
7583 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
7584 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
7587 cd write (iout,*) 'sred_geom=',sred_geom,
7588 cd & ' ekont=',ekont,' fprim=',fprimcont,
7589 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
7590 cd write (iout,*) "g_contij",g_contij
7591 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
7592 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
7593 call calc_eello(i,jp,i+1,jp1,jj,kk)
7594 if (wcorr4.gt.0.0d0)
7595 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
7596 if (energy_dec.and.wcorr4.gt.0.0d0)
7597 1 write (iout,'(a6,4i5,0pf7.3)')
7598 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
7599 c write (iout,*) "gradcorr5 before eello5"
7601 c write (iout,'(i5,3f10.5)')
7602 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7604 if (wcorr5.gt.0.0d0)
7605 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
7606 c write (iout,*) "gradcorr5 after eello5"
7608 c write (iout,'(i5,3f10.5)')
7609 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7611 if (energy_dec.and.wcorr5.gt.0.0d0)
7612 1 write (iout,'(a6,4i5,0pf7.3)')
7613 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
7614 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
7615 cd write(2,*)'ijkl',i,jp,i+1,jp1
7616 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
7617 & .or. wturn6.eq.0.0d0))then
7618 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
7619 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
7620 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7621 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
7622 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
7623 cd & 'ecorr6=',ecorr6
7624 cd write (iout,'(4e15.5)') sred_geom,
7625 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
7626 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
7627 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
7628 else if (wturn6.gt.0.0d0
7629 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
7630 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
7631 eturn6=eturn6+eello_turn6(i,jj,kk)
7632 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
7633 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
7634 cd write (2,*) 'multibody_eello:eturn6',eturn6
7643 num_cont_hb(i)=num_cont_hb_old(i)
7645 c write (iout,*) "gradcorr5 in eello5"
7647 c write (iout,'(i5,3f10.5)')
7648 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
7652 c------------------------------------------------------------------------------
7653 subroutine add_hb_contact_eello(ii,jj,itask)
7654 implicit real*8 (a-h,o-z)
7655 include "DIMENSIONS"
7656 include "COMMON.IOUNITS"
7659 parameter (max_cont=maxconts)
7660 parameter (max_dim=70)
7661 include "COMMON.CONTACTS"
7662 double precision zapas(max_dim,maxconts,max_fg_procs),
7663 & zapas_recv(max_dim,maxconts,max_fg_procs)
7664 common /przechowalnia/ zapas
7665 integer i,j,ii,jj,iproc,itask(4),nn
7666 c write (iout,*) "itask",itask
7669 if (iproc.gt.0) then
7670 do j=1,num_cont_hb(ii)
7672 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
7674 ncont_sent(iproc)=ncont_sent(iproc)+1
7675 nn=ncont_sent(iproc)
7676 zapas(1,nn,iproc)=ii
7677 zapas(2,nn,iproc)=jjc
7678 zapas(3,nn,iproc)=d_cont(j,ii)
7682 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
7687 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
7695 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
7707 c------------------------------------------------------------------------------
7708 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
7709 implicit real*8 (a-h,o-z)
7710 include 'DIMENSIONS'
7711 include 'COMMON.IOUNITS'
7712 include 'COMMON.DERIV'
7713 include 'COMMON.INTERACT'
7714 include 'COMMON.CONTACTS'
7715 double precision gx(3),gx1(3)
7725 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
7726 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
7727 C Following 4 lines for diagnostics.
7732 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
7733 c & 'Contacts ',i,j,
7734 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
7735 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
7737 C Calculate the multi-body contribution to energy.
7738 c ecorr=ecorr+ekont*ees
7739 C Calculate multi-body contributions to the gradient.
7740 coeffpees0pij=coeffp*ees0pij
7741 coeffmees0mij=coeffm*ees0mij
7742 coeffpees0pkl=coeffp*ees0pkl
7743 coeffmees0mkl=coeffm*ees0mkl
7745 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
7746 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
7747 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
7748 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
7749 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
7750 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
7751 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
7752 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
7753 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
7754 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
7755 & coeffmees0mij*gacontm_hb1(ll,kk,k))
7756 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
7757 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
7758 & coeffmees0mij*gacontm_hb2(ll,kk,k))
7759 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
7760 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
7761 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
7762 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
7763 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
7764 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
7765 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
7766 & coeffmees0mij*gacontm_hb3(ll,kk,k))
7767 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
7768 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
7769 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
7774 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7775 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
7776 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
7777 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7782 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7783 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
7784 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7785 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7788 c write (iout,*) "ehbcorr",ekont*ees
7793 C---------------------------------------------------------------------------
7794 subroutine dipole(i,j,jj)
7795 implicit real*8 (a-h,o-z)
7796 include 'DIMENSIONS'
7797 include 'COMMON.IOUNITS'
7798 include 'COMMON.CHAIN'
7799 include 'COMMON.FFIELD'
7800 include 'COMMON.DERIV'
7801 include 'COMMON.INTERACT'
7802 include 'COMMON.CONTACTS'
7803 include 'COMMON.TORSION'
7804 include 'COMMON.VAR'
7805 include 'COMMON.GEO'
7806 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7808 iti1 = itortyp(itype(i+1))
7809 if (j.lt.nres-1) then
7810 itj1 = itortyp(itype(j+1))
7815 dipi(iii,1)=Ub2(iii,i)
7816 dipderi(iii)=Ub2der(iii,i)
7817 dipi(iii,2)=b1(iii,iti1)
7818 dipj(iii,1)=Ub2(iii,j)
7819 dipderj(iii)=Ub2der(iii,j)
7820 dipj(iii,2)=b1(iii,itj1)
7824 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7827 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7834 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7838 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7843 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7844 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7846 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7848 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7850 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7855 C---------------------------------------------------------------------------
7856 subroutine calc_eello(i,j,k,l,jj,kk)
7858 C This subroutine computes matrices and vectors needed to calculate
7859 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7861 implicit real*8 (a-h,o-z)
7862 include 'DIMENSIONS'
7863 include 'COMMON.IOUNITS'
7864 include 'COMMON.CHAIN'
7865 include 'COMMON.DERIV'
7866 include 'COMMON.INTERACT'
7867 include 'COMMON.CONTACTS'
7868 include 'COMMON.TORSION'
7869 include 'COMMON.VAR'
7870 include 'COMMON.GEO'
7871 include 'COMMON.FFIELD'
7872 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7873 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7876 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7877 cd & ' jj=',jj,' kk=',kk
7878 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7879 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7880 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7883 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7884 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7887 call transpose2(aa1(1,1),aa1t(1,1))
7888 call transpose2(aa2(1,1),aa2t(1,1))
7891 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7892 & aa1tder(1,1,lll,kkk))
7893 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7894 & aa2tder(1,1,lll,kkk))
7898 C parallel orientation of the two CA-CA-CA frames.
7900 iti=itortyp(itype(i))
7904 itk1=itortyp(itype(k+1))
7905 itj=itortyp(itype(j))
7906 if (l.lt.nres-1) then
7907 itl1=itortyp(itype(l+1))
7911 C A1 kernel(j+1) A2T
7913 cd write (iout,'(3f10.5,5x,3f10.5)')
7914 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7916 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7917 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7918 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7919 C Following matrices are needed only for 6-th order cumulants
7920 IF (wcorr6.gt.0.0d0) THEN
7921 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7922 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7923 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7924 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7925 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7926 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7927 & ADtEAderx(1,1,1,1,1,1))
7929 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7930 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7931 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7932 & ADtEA1derx(1,1,1,1,1,1))
7934 C End 6-th order cumulants
7937 cd write (2,*) 'In calc_eello6'
7939 cd write (2,*) 'iii=',iii
7941 cd write (2,*) 'kkk=',kkk
7943 cd write (2,'(3(2f10.5),5x)')
7944 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7949 call transpose2(EUgder(1,1,k),auxmat(1,1))
7950 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7951 call transpose2(EUg(1,1,k),auxmat(1,1))
7952 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7953 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7957 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7958 & EAEAderx(1,1,lll,kkk,iii,1))
7962 C A1T kernel(i+1) A2
7963 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7964 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7965 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7966 C Following matrices are needed only for 6-th order cumulants
7967 IF (wcorr6.gt.0.0d0) THEN
7968 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7969 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7970 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7971 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7972 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7973 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7974 & ADtEAderx(1,1,1,1,1,2))
7975 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7976 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7977 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7978 & ADtEA1derx(1,1,1,1,1,2))
7980 C End 6-th order cumulants
7981 call transpose2(EUgder(1,1,l),auxmat(1,1))
7982 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7983 call transpose2(EUg(1,1,l),auxmat(1,1))
7984 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7985 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7989 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7990 & EAEAderx(1,1,lll,kkk,iii,2))
7995 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7996 C They are needed only when the fifth- or the sixth-order cumulants are
7998 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7999 call transpose2(AEA(1,1,1),auxmat(1,1))
8000 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
8001 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
8002 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
8003 call transpose2(AEAderg(1,1,1),auxmat(1,1))
8004 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
8005 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
8006 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
8007 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
8008 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
8009 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
8010 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
8011 call transpose2(AEA(1,1,2),auxmat(1,1))
8012 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
8013 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
8014 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
8015 call transpose2(AEAderg(1,1,2),auxmat(1,1))
8016 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
8017 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
8018 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
8019 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
8020 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
8021 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
8022 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
8023 C Calculate the Cartesian derivatives of the vectors.
8027 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
8028 call matvec2(auxmat(1,1),b1(1,iti),
8029 & AEAb1derx(1,lll,kkk,iii,1,1))
8030 call matvec2(auxmat(1,1),Ub2(1,i),
8031 & AEAb2derx(1,lll,kkk,iii,1,1))
8032 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8033 & AEAb1derx(1,lll,kkk,iii,2,1))
8034 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
8035 & AEAb2derx(1,lll,kkk,iii,2,1))
8036 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
8037 call matvec2(auxmat(1,1),b1(1,itj),
8038 & AEAb1derx(1,lll,kkk,iii,1,2))
8039 call matvec2(auxmat(1,1),Ub2(1,j),
8040 & AEAb2derx(1,lll,kkk,iii,1,2))
8041 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8042 & AEAb1derx(1,lll,kkk,iii,2,2))
8043 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
8044 & AEAb2derx(1,lll,kkk,iii,2,2))
8051 C Antiparallel orientation of the two CA-CA-CA frames.
8053 iti=itortyp(itype(i))
8057 itk1=itortyp(itype(k+1))
8058 itl=itortyp(itype(l))
8059 itj=itortyp(itype(j))
8060 if (j.lt.nres-1) then
8061 itj1=itortyp(itype(j+1))
8065 C A2 kernel(j-1)T A1T
8066 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8067 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
8068 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
8069 C Following matrices are needed only for 6-th order cumulants
8070 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8071 & j.eq.i+4 .and. l.eq.i+3)) THEN
8072 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8073 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
8074 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
8075 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8076 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
8077 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
8078 & ADtEAderx(1,1,1,1,1,1))
8079 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
8080 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
8081 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
8082 & ADtEA1derx(1,1,1,1,1,1))
8084 C End 6-th order cumulants
8085 call transpose2(EUgder(1,1,k),auxmat(1,1))
8086 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
8087 call transpose2(EUg(1,1,k),auxmat(1,1))
8088 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
8089 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
8093 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8094 & EAEAderx(1,1,lll,kkk,iii,1))
8098 C A2T kernel(i+1)T A1
8099 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8100 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
8101 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
8102 C Following matrices are needed only for 6-th order cumulants
8103 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
8104 & j.eq.i+4 .and. l.eq.i+3)) THEN
8105 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8106 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
8107 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
8108 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8109 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
8110 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
8111 & ADtEAderx(1,1,1,1,1,2))
8112 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
8113 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
8114 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
8115 & ADtEA1derx(1,1,1,1,1,2))
8117 C End 6-th order cumulants
8118 call transpose2(EUgder(1,1,j),auxmat(1,1))
8119 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
8120 call transpose2(EUg(1,1,j),auxmat(1,1))
8121 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
8122 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
8126 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8127 & EAEAderx(1,1,lll,kkk,iii,2))
8132 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
8133 C They are needed only when the fifth- or the sixth-order cumulants are
8135 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
8136 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
8137 call transpose2(AEA(1,1,1),auxmat(1,1))
8138 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
8139 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
8140 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
8141 call transpose2(AEAderg(1,1,1),auxmat(1,1))
8142 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
8143 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
8144 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
8145 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
8146 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
8147 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
8148 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
8149 call transpose2(AEA(1,1,2),auxmat(1,1))
8150 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
8151 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
8152 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
8153 call transpose2(AEAderg(1,1,2),auxmat(1,1))
8154 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
8155 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
8156 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
8157 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
8158 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
8159 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
8160 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
8161 C Calculate the Cartesian derivatives of the vectors.
8165 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
8166 call matvec2(auxmat(1,1),b1(1,iti),
8167 & AEAb1derx(1,lll,kkk,iii,1,1))
8168 call matvec2(auxmat(1,1),Ub2(1,i),
8169 & AEAb2derx(1,lll,kkk,iii,1,1))
8170 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8171 & AEAb1derx(1,lll,kkk,iii,2,1))
8172 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
8173 & AEAb2derx(1,lll,kkk,iii,2,1))
8174 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
8175 call matvec2(auxmat(1,1),b1(1,itl),
8176 & AEAb1derx(1,lll,kkk,iii,1,2))
8177 call matvec2(auxmat(1,1),Ub2(1,l),
8178 & AEAb2derx(1,lll,kkk,iii,1,2))
8179 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
8180 & AEAb1derx(1,lll,kkk,iii,2,2))
8181 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
8182 & AEAb2derx(1,lll,kkk,iii,2,2))
8191 C---------------------------------------------------------------------------
8192 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
8193 & KK,KKderg,AKA,AKAderg,AKAderx)
8197 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
8198 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
8199 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
8204 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
8206 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
8209 cd if (lprn) write (2,*) 'In kernel'
8211 cd if (lprn) write (2,*) 'kkk=',kkk
8213 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
8214 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
8216 cd write (2,*) 'lll=',lll
8217 cd write (2,*) 'iii=1'
8219 cd write (2,'(3(2f10.5),5x)')
8220 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
8223 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
8224 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
8226 cd write (2,*) 'lll=',lll
8227 cd write (2,*) 'iii=2'
8229 cd write (2,'(3(2f10.5),5x)')
8230 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
8237 C---------------------------------------------------------------------------
8238 double precision function eello4(i,j,k,l,jj,kk)
8239 implicit real*8 (a-h,o-z)
8240 include 'DIMENSIONS'
8241 include 'COMMON.IOUNITS'
8242 include 'COMMON.CHAIN'
8243 include 'COMMON.DERIV'
8244 include 'COMMON.INTERACT'
8245 include 'COMMON.CONTACTS'
8246 include 'COMMON.TORSION'
8247 include 'COMMON.VAR'
8248 include 'COMMON.GEO'
8249 double precision pizda(2,2),ggg1(3),ggg2(3)
8250 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
8254 cd print *,'eello4:',i,j,k,l,jj,kk
8255 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
8256 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
8257 cold eij=facont_hb(jj,i)
8258 cold ekl=facont_hb(kk,k)
8260 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
8261 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
8262 gcorr_loc(k-1)=gcorr_loc(k-1)
8263 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
8265 gcorr_loc(l-1)=gcorr_loc(l-1)
8266 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8268 gcorr_loc(j-1)=gcorr_loc(j-1)
8269 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
8274 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
8275 & -EAEAderx(2,2,lll,kkk,iii,1)
8276 cd derx(lll,kkk,iii)=0.0d0
8280 cd gcorr_loc(l-1)=0.0d0
8281 cd gcorr_loc(j-1)=0.0d0
8282 cd gcorr_loc(k-1)=0.0d0
8284 cd write (iout,*)'Contacts have occurred for peptide groups',
8285 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
8286 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
8287 if (j.lt.nres-1) then
8294 if (l.lt.nres-1) then
8302 cgrad ggg1(ll)=eel4*g_contij(ll,1)
8303 cgrad ggg2(ll)=eel4*g_contij(ll,2)
8304 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
8305 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
8306 cgrad ghalf=0.5d0*ggg1(ll)
8307 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
8308 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
8309 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
8310 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
8311 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
8312 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
8313 cgrad ghalf=0.5d0*ggg2(ll)
8314 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
8315 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
8316 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
8317 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
8318 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
8319 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
8323 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
8328 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
8333 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
8338 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
8342 cd write (2,*) iii,gcorr_loc(iii)
8345 cd write (2,*) 'ekont',ekont
8346 cd write (iout,*) 'eello4',ekont*eel4
8349 C---------------------------------------------------------------------------
8350 double precision function eello5(i,j,k,l,jj,kk)
8351 implicit real*8 (a-h,o-z)
8352 include 'DIMENSIONS'
8353 include 'COMMON.IOUNITS'
8354 include 'COMMON.CHAIN'
8355 include 'COMMON.DERIV'
8356 include 'COMMON.INTERACT'
8357 include 'COMMON.CONTACTS'
8358 include 'COMMON.TORSION'
8359 include 'COMMON.VAR'
8360 include 'COMMON.GEO'
8361 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
8362 double precision ggg1(3),ggg2(3)
8363 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8368 C /l\ / \ \ / \ / \ / C
8369 C / \ / \ \ / \ / \ / C
8370 C j| o |l1 | o | o| o | | o |o C
8371 C \ |/k\| |/ \| / |/ \| |/ \| C
8372 C \i/ \ / \ / / \ / \ C
8374 C (I) (II) (III) (IV) C
8376 C eello5_1 eello5_2 eello5_3 eello5_4 C
8378 C Antiparallel chains C
8381 C /j\ / \ \ / \ / \ / C
8382 C / \ / \ \ / \ / \ / C
8383 C j1| o |l | o | o| o | | o |o C
8384 C \ |/k\| |/ \| / |/ \| |/ \| C
8385 C \i/ \ / \ / / \ / \ C
8387 C (I) (II) (III) (IV) C
8389 C eello5_1 eello5_2 eello5_3 eello5_4 C
8391 C o denotes a local interaction, vertical lines an electrostatic interaction. C
8393 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8394 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
8399 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
8401 itk=itortyp(itype(k))
8402 itl=itortyp(itype(l))
8403 itj=itortyp(itype(j))
8408 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
8409 cd & eel5_3_num,eel5_4_num)
8413 derx(lll,kkk,iii)=0.0d0
8417 cd eij=facont_hb(jj,i)
8418 cd ekl=facont_hb(kk,k)
8420 cd write (iout,*)'Contacts have occurred for peptide groups',
8421 cd & i,j,' fcont:',eij,' eij',' and ',k,l
8423 C Contribution from the graph I.
8424 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
8425 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
8426 call transpose2(EUg(1,1,k),auxmat(1,1))
8427 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
8428 vv(1)=pizda(1,1)-pizda(2,2)
8429 vv(2)=pizda(1,2)+pizda(2,1)
8430 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
8431 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8432 C Explicit gradient in virtual-dihedral angles.
8433 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
8434 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
8435 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
8436 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8437 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
8438 vv(1)=pizda(1,1)-pizda(2,2)
8439 vv(2)=pizda(1,2)+pizda(2,1)
8440 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8441 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
8442 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8443 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
8444 vv(1)=pizda(1,1)-pizda(2,2)
8445 vv(2)=pizda(1,2)+pizda(2,1)
8447 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
8448 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8449 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8451 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
8452 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
8453 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
8455 C Cartesian gradient
8459 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
8461 vv(1)=pizda(1,1)-pizda(2,2)
8462 vv(2)=pizda(1,2)+pizda(2,1)
8463 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8464 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
8465 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
8471 C Contribution from graph II
8472 call transpose2(EE(1,1,itk),auxmat(1,1))
8473 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
8474 vv(1)=pizda(1,1)+pizda(2,2)
8475 vv(2)=pizda(2,1)-pizda(1,2)
8476 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
8477 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8478 C Explicit gradient in virtual-dihedral angles.
8479 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8480 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
8481 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
8482 vv(1)=pizda(1,1)+pizda(2,2)
8483 vv(2)=pizda(2,1)-pizda(1,2)
8485 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8486 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8487 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8489 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8490 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
8491 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
8493 C Cartesian gradient
8497 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
8499 vv(1)=pizda(1,1)+pizda(2,2)
8500 vv(2)=pizda(2,1)-pizda(1,2)
8501 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8502 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
8503 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
8511 C Parallel orientation
8512 C Contribution from graph III
8513 call transpose2(EUg(1,1,l),auxmat(1,1))
8514 call matmat2(AEA(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 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
8518 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8519 C Explicit gradient in virtual-dihedral angles.
8520 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8521 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
8522 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
8523 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8524 vv(1)=pizda(1,1)-pizda(2,2)
8525 vv(2)=pizda(1,2)+pizda(2,1)
8526 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8527 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
8528 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8529 call transpose2(EUgder(1,1,l),auxmat1(1,1))
8530 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8531 vv(1)=pizda(1,1)-pizda(2,2)
8532 vv(2)=pizda(1,2)+pizda(2,1)
8533 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8534 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
8535 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
8536 C Cartesian gradient
8540 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8542 vv(1)=pizda(1,1)-pizda(2,2)
8543 vv(2)=pizda(1,2)+pizda(2,1)
8544 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8545 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
8546 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
8551 C Contribution from graph IV
8553 call transpose2(EE(1,1,itl),auxmat(1,1))
8554 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8555 vv(1)=pizda(1,1)+pizda(2,2)
8556 vv(2)=pizda(2,1)-pizda(1,2)
8557 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
8558 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8559 C Explicit gradient in virtual-dihedral angles.
8560 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8561 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
8562 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8563 vv(1)=pizda(1,1)+pizda(2,2)
8564 vv(2)=pizda(2,1)-pizda(1,2)
8565 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8566 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
8567 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
8568 C Cartesian gradient
8572 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8574 vv(1)=pizda(1,1)+pizda(2,2)
8575 vv(2)=pizda(2,1)-pizda(1,2)
8576 derx(lll,kkk,iii)=derx(lll,kkk,iii)
8577 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
8578 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
8583 C Antiparallel orientation
8584 C Contribution from graph III
8586 call transpose2(EUg(1,1,j),auxmat(1,1))
8587 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
8588 vv(1)=pizda(1,1)-pizda(2,2)
8589 vv(2)=pizda(1,2)+pizda(2,1)
8590 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
8591 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8592 C Explicit gradient in virtual-dihedral angles.
8593 g_corr5_loc(l-1)=g_corr5_loc(l-1)
8594 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
8595 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
8596 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
8597 vv(1)=pizda(1,1)-pizda(2,2)
8598 vv(2)=pizda(1,2)+pizda(2,1)
8599 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8600 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
8601 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8602 call transpose2(EUgder(1,1,j),auxmat1(1,1))
8603 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
8604 vv(1)=pizda(1,1)-pizda(2,2)
8605 vv(2)=pizda(1,2)+pizda(2,1)
8606 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8607 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
8608 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
8609 C Cartesian gradient
8613 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
8615 vv(1)=pizda(1,1)-pizda(2,2)
8616 vv(2)=pizda(1,2)+pizda(2,1)
8617 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8618 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
8619 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
8624 C Contribution from graph IV
8626 call transpose2(EE(1,1,itj),auxmat(1,1))
8627 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
8628 vv(1)=pizda(1,1)+pizda(2,2)
8629 vv(2)=pizda(2,1)-pizda(1,2)
8630 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
8631 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8632 C Explicit gradient in virtual-dihedral angles.
8633 g_corr5_loc(j-1)=g_corr5_loc(j-1)
8634 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
8635 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
8636 vv(1)=pizda(1,1)+pizda(2,2)
8637 vv(2)=pizda(2,1)-pizda(1,2)
8638 g_corr5_loc(k-1)=g_corr5_loc(k-1)
8639 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
8640 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
8641 C Cartesian gradient
8645 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
8647 vv(1)=pizda(1,1)+pizda(2,2)
8648 vv(2)=pizda(2,1)-pizda(1,2)
8649 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
8650 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
8651 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
8657 eel5=eello5_1+eello5_2+eello5_3+eello5_4
8658 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
8659 cd write (2,*) 'ijkl',i,j,k,l
8660 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
8661 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
8663 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
8664 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
8665 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
8666 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
8667 if (j.lt.nres-1) then
8674 if (l.lt.nres-1) then
8684 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
8685 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
8686 C summed up outside the subrouine as for the other subroutines
8687 C handling long-range interactions. The old code is commented out
8688 C with "cgrad" to keep track of changes.
8690 cgrad ggg1(ll)=eel5*g_contij(ll,1)
8691 cgrad ggg2(ll)=eel5*g_contij(ll,2)
8692 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
8693 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
8694 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
8695 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
8696 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
8697 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
8698 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
8699 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
8701 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
8702 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
8703 cgrad ghalf=0.5d0*ggg1(ll)
8705 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
8706 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
8707 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
8708 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
8709 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
8710 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
8711 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
8712 cgrad ghalf=0.5d0*ggg2(ll)
8714 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
8715 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
8716 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
8717 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
8718 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
8719 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
8724 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
8725 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
8730 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
8731 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
8737 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
8742 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
8746 cd write (2,*) iii,g_corr5_loc(iii)
8749 cd write (2,*) 'ekont',ekont
8750 cd write (iout,*) 'eello5',ekont*eel5
8753 c--------------------------------------------------------------------------
8754 double precision function eello6(i,j,k,l,jj,kk)
8755 implicit real*8 (a-h,o-z)
8756 include 'DIMENSIONS'
8757 include 'COMMON.IOUNITS'
8758 include 'COMMON.CHAIN'
8759 include 'COMMON.DERIV'
8760 include 'COMMON.INTERACT'
8761 include 'COMMON.CONTACTS'
8762 include 'COMMON.TORSION'
8763 include 'COMMON.VAR'
8764 include 'COMMON.GEO'
8765 include 'COMMON.FFIELD'
8766 double precision ggg1(3),ggg2(3)
8767 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8772 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8780 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8781 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8785 derx(lll,kkk,iii)=0.0d0
8789 cd eij=facont_hb(jj,i)
8790 cd ekl=facont_hb(kk,k)
8796 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8797 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8798 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8799 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8800 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8801 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8803 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8804 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8805 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8806 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8807 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8808 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8812 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8814 C If turn contributions are considered, they will be handled separately.
8815 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8816 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8817 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8818 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8819 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8820 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8821 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8823 if (j.lt.nres-1) then
8830 if (l.lt.nres-1) then
8838 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8839 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8840 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8841 cgrad ghalf=0.5d0*ggg1(ll)
8843 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8844 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8845 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8846 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8847 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8848 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8849 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8850 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8851 cgrad ghalf=0.5d0*ggg2(ll)
8852 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8854 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8855 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8856 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8857 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8858 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8859 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8864 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8865 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8870 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8871 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8877 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8882 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8886 cd write (2,*) iii,g_corr6_loc(iii)
8889 cd write (2,*) 'ekont',ekont
8890 cd write (iout,*) 'eello6',ekont*eel6
8893 c--------------------------------------------------------------------------
8894 double precision function eello6_graph1(i,j,k,l,imat,swap)
8895 implicit real*8 (a-h,o-z)
8896 include 'DIMENSIONS'
8897 include 'COMMON.IOUNITS'
8898 include 'COMMON.CHAIN'
8899 include 'COMMON.DERIV'
8900 include 'COMMON.INTERACT'
8901 include 'COMMON.CONTACTS'
8902 include 'COMMON.TORSION'
8903 include 'COMMON.VAR'
8904 include 'COMMON.GEO'
8905 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8909 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8911 C Parallel Antiparallel
8917 C \ j|/k\| / \ |/k\|l /
8922 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8923 itk=itortyp(itype(k))
8924 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8925 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8926 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8927 call transpose2(EUgC(1,1,k),auxmat(1,1))
8928 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8929 vv1(1)=pizda1(1,1)-pizda1(2,2)
8930 vv1(2)=pizda1(1,2)+pizda1(2,1)
8931 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8932 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8933 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8934 s5=scalar2(vv(1),Dtobr2(1,i))
8935 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8936 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8937 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8938 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8939 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8940 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8941 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8942 & +scalar2(vv(1),Dtobr2der(1,i)))
8943 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8944 vv1(1)=pizda1(1,1)-pizda1(2,2)
8945 vv1(2)=pizda1(1,2)+pizda1(2,1)
8946 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8947 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8949 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8950 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8951 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8952 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8953 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8955 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8956 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8957 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8958 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8959 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8961 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8962 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8963 vv1(1)=pizda1(1,1)-pizda1(2,2)
8964 vv1(2)=pizda1(1,2)+pizda1(2,1)
8965 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8966 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8967 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8968 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8977 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8978 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8979 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8980 call transpose2(EUgC(1,1,k),auxmat(1,1))
8981 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8983 vv1(1)=pizda1(1,1)-pizda1(2,2)
8984 vv1(2)=pizda1(1,2)+pizda1(2,1)
8985 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8986 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8987 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8988 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8989 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8990 s5=scalar2(vv(1),Dtobr2(1,i))
8991 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8997 c----------------------------------------------------------------------------
8998 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8999 implicit real*8 (a-h,o-z)
9000 include 'DIMENSIONS'
9001 include 'COMMON.IOUNITS'
9002 include 'COMMON.CHAIN'
9003 include 'COMMON.DERIV'
9004 include 'COMMON.INTERACT'
9005 include 'COMMON.CONTACTS'
9006 include 'COMMON.TORSION'
9007 include 'COMMON.VAR'
9008 include 'COMMON.GEO'
9010 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
9011 & auxvec1(2),auxvec2(2),auxmat1(2,2)
9014 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9016 C Parallel Antiparallel C
9022 C \ j|/k\| \ |/k\|l C
9027 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9028 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
9029 C AL 7/4/01 s1 would occur in the sixth-order moment,
9030 C but not in a cluster cumulant
9032 s1=dip(1,jj,i)*dip(1,kk,k)
9034 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
9035 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
9036 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
9037 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
9038 call transpose2(EUg(1,1,k),auxmat(1,1))
9039 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
9040 vv(1)=pizda(1,1)-pizda(2,2)
9041 vv(2)=pizda(1,2)+pizda(2,1)
9042 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9043 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
9045 eello6_graph2=-(s1+s2+s3+s4)
9047 eello6_graph2=-(s2+s3+s4)
9050 C Derivatives in gamma(i-1)
9053 s1=dipderg(1,jj,i)*dip(1,kk,k)
9055 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
9056 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
9057 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9058 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
9060 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
9062 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
9064 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
9066 C Derivatives in gamma(k-1)
9068 s1=dip(1,jj,i)*dipderg(1,kk,k)
9070 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
9071 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9072 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
9073 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9074 call transpose2(EUgder(1,1,k),auxmat1(1,1))
9075 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
9076 vv(1)=pizda(1,1)-pizda(2,2)
9077 vv(2)=pizda(1,2)+pizda(2,1)
9078 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9080 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9082 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9084 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
9085 C Derivatives in gamma(j-1) or gamma(l-1)
9088 s1=dipderg(3,jj,i)*dip(1,kk,k)
9090 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
9091 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9092 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
9093 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
9094 vv(1)=pizda(1,1)-pizda(2,2)
9095 vv(2)=pizda(1,2)+pizda(2,1)
9096 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9099 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9101 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9104 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
9105 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
9107 C Derivatives in gamma(l-1) or gamma(j-1)
9110 s1=dip(1,jj,i)*dipderg(3,kk,k)
9112 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
9113 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
9114 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
9115 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
9116 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
9117 vv(1)=pizda(1,1)-pizda(2,2)
9118 vv(2)=pizda(1,2)+pizda(2,1)
9119 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9122 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
9124 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
9127 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
9128 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
9130 C Cartesian derivatives.
9132 write (2,*) 'In eello6_graph2'
9134 write (2,*) 'iii=',iii
9136 write (2,*) 'kkk=',kkk
9138 write (2,'(3(2f10.5),5x)')
9139 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
9149 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
9151 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
9154 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
9156 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
9157 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
9159 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
9160 call transpose2(EUg(1,1,k),auxmat(1,1))
9161 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
9163 vv(1)=pizda(1,1)-pizda(2,2)
9164 vv(2)=pizda(1,2)+pizda(2,1)
9165 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
9166 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
9168 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9170 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9173 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9175 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9182 c----------------------------------------------------------------------------
9183 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
9184 implicit real*8 (a-h,o-z)
9185 include 'DIMENSIONS'
9186 include 'COMMON.IOUNITS'
9187 include 'COMMON.CHAIN'
9188 include 'COMMON.DERIV'
9189 include 'COMMON.INTERACT'
9190 include 'COMMON.CONTACTS'
9191 include 'COMMON.TORSION'
9192 include 'COMMON.VAR'
9193 include 'COMMON.GEO'
9194 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
9196 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9198 C Parallel Antiparallel C
9204 C j|/k\| / |/k\|l / C
9209 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9211 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9212 C energy moment and not to the cluster cumulant.
9213 iti=itortyp(itype(i))
9214 if (j.lt.nres-1) then
9215 itj1=itortyp(itype(j+1))
9219 itk=itortyp(itype(k))
9220 itk1=itortyp(itype(k+1))
9221 if (l.lt.nres-1) then
9222 itl1=itortyp(itype(l+1))
9227 s1=dip(4,jj,i)*dip(4,kk,k)
9229 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
9230 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9231 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
9232 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9233 call transpose2(EE(1,1,itk),auxmat(1,1))
9234 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
9235 vv(1)=pizda(1,1)+pizda(2,2)
9236 vv(2)=pizda(2,1)-pizda(1,2)
9237 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9238 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
9239 cd & "sum",-(s2+s3+s4)
9241 eello6_graph3=-(s1+s2+s3+s4)
9243 eello6_graph3=-(s2+s3+s4)
9246 C Derivatives in gamma(k-1)
9247 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
9248 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9249 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
9250 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
9251 C Derivatives in gamma(l-1)
9252 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
9253 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9254 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
9255 vv(1)=pizda(1,1)+pizda(2,2)
9256 vv(2)=pizda(2,1)-pizda(1,2)
9257 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9258 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9259 C Cartesian derivatives.
9265 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
9267 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
9270 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
9272 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
9273 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
9275 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
9276 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
9278 vv(1)=pizda(1,1)+pizda(2,2)
9279 vv(2)=pizda(2,1)-pizda(1,2)
9280 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
9282 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9284 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9287 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9289 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9291 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
9297 c----------------------------------------------------------------------------
9298 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
9299 implicit real*8 (a-h,o-z)
9300 include 'DIMENSIONS'
9301 include 'COMMON.IOUNITS'
9302 include 'COMMON.CHAIN'
9303 include 'COMMON.DERIV'
9304 include 'COMMON.INTERACT'
9305 include 'COMMON.CONTACTS'
9306 include 'COMMON.TORSION'
9307 include 'COMMON.VAR'
9308 include 'COMMON.GEO'
9309 include 'COMMON.FFIELD'
9310 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
9311 & auxvec1(2),auxmat1(2,2)
9313 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9315 C Parallel Antiparallel C
9321 C \ j|/k\| \ |/k\|l C
9326 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
9328 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
9329 C energy moment and not to the cluster cumulant.
9330 cd write (2,*) 'eello_graph4: wturn6',wturn6
9331 iti=itortyp(itype(i))
9332 itj=itortyp(itype(j))
9333 if (j.lt.nres-1) then
9334 itj1=itortyp(itype(j+1))
9338 itk=itortyp(itype(k))
9339 if (k.lt.nres-1) then
9340 itk1=itortyp(itype(k+1))
9344 itl=itortyp(itype(l))
9345 if (l.lt.nres-1) then
9346 itl1=itortyp(itype(l+1))
9350 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
9351 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
9352 cd & ' itl',itl,' itl1',itl1
9355 s1=dip(3,jj,i)*dip(3,kk,k)
9357 s1=dip(2,jj,j)*dip(2,kk,l)
9360 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
9361 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9363 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
9364 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9366 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
9367 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9369 call transpose2(EUg(1,1,k),auxmat(1,1))
9370 call matmat2(AECA(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 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
9376 eello6_graph4=-(s1+s2+s3+s4)
9378 eello6_graph4=-(s2+s3+s4)
9380 C Derivatives in gamma(i-1)
9384 s1=dipderg(2,jj,i)*dip(3,kk,k)
9386 s1=dipderg(4,jj,j)*dip(2,kk,l)
9389 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
9391 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
9392 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9394 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
9395 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9397 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
9398 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9399 cd write (2,*) 'turn6 derivatives'
9401 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
9403 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
9407 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
9409 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
9413 C Derivatives in gamma(k-1)
9416 s1=dip(3,jj,i)*dipderg(2,kk,k)
9418 s1=dip(2,jj,j)*dipderg(4,kk,l)
9421 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
9422 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
9424 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
9425 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
9427 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
9428 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
9430 call transpose2(EUgder(1,1,k),auxmat1(1,1))
9431 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
9432 vv(1)=pizda(1,1)-pizda(2,2)
9433 vv(2)=pizda(2,1)+pizda(1,2)
9434 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9435 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9437 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
9439 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
9443 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
9445 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
9448 C Derivatives in gamma(j-1) or gamma(l-1)
9449 if (l.eq.j+1 .and. l.gt.1) then
9450 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9451 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9452 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9453 vv(1)=pizda(1,1)-pizda(2,2)
9454 vv(2)=pizda(2,1)+pizda(1,2)
9455 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9456 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
9457 else if (j.gt.1) then
9458 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
9459 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9460 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
9461 vv(1)=pizda(1,1)-pizda(2,2)
9462 vv(2)=pizda(2,1)+pizda(1,2)
9463 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9464 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9465 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
9467 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
9470 C Cartesian derivatives.
9477 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
9479 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
9483 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
9485 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
9489 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
9491 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
9493 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9494 & b1(1,itj1),auxvec(1))
9495 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
9497 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
9498 & b1(1,itl1),auxvec(1))
9499 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
9501 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
9503 vv(1)=pizda(1,1)-pizda(2,2)
9504 vv(2)=pizda(2,1)+pizda(1,2)
9505 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
9507 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
9509 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9512 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
9515 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
9518 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
9520 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
9522 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9526 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
9528 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
9531 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
9533 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
9541 c----------------------------------------------------------------------------
9542 double precision function eello_turn6(i,jj,kk)
9543 implicit real*8 (a-h,o-z)
9544 include 'DIMENSIONS'
9545 include 'COMMON.IOUNITS'
9546 include 'COMMON.CHAIN'
9547 include 'COMMON.DERIV'
9548 include 'COMMON.INTERACT'
9549 include 'COMMON.CONTACTS'
9550 include 'COMMON.TORSION'
9551 include 'COMMON.VAR'
9552 include 'COMMON.GEO'
9553 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
9554 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
9556 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
9557 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
9558 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
9559 C the respective energy moment and not to the cluster cumulant.
9568 iti=itortyp(itype(i))
9569 itk=itortyp(itype(k))
9570 itk1=itortyp(itype(k+1))
9571 itl=itortyp(itype(l))
9572 itj=itortyp(itype(j))
9573 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
9574 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
9575 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
9580 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
9582 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
9586 derx_turn(lll,kkk,iii)=0.0d0
9593 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
9595 cd write (2,*) 'eello6_5',eello6_5
9597 call transpose2(AEA(1,1,1),auxmat(1,1))
9598 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
9599 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
9600 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
9602 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9603 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
9604 s2 = scalar2(b1(1,itk),vtemp1(1))
9606 call transpose2(AEA(1,1,2),atemp(1,1))
9607 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
9608 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
9609 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9611 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
9612 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
9613 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
9615 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
9616 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
9617 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
9618 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
9619 ss13 = scalar2(b1(1,itk),vtemp4(1))
9620 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
9622 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
9628 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
9629 C Derivatives in gamma(i+2)
9633 call transpose2(AEA(1,1,1),auxmatd(1,1))
9634 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9635 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9636 call transpose2(AEAderg(1,1,2),atempd(1,1))
9637 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9638 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9640 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
9641 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9642 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9648 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
9649 C Derivatives in gamma(i+3)
9651 call transpose2(AEA(1,1,1),auxmatd(1,1))
9652 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9653 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
9654 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
9656 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
9657 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
9658 s2d = scalar2(b1(1,itk),vtemp1d(1))
9660 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
9661 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
9663 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
9665 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
9666 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9667 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9675 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9676 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9678 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
9679 & -0.5d0*ekont*(s2d+s12d)
9681 C Derivatives in gamma(i+4)
9682 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
9683 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9684 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9686 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
9687 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
9688 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
9696 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
9698 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
9700 C Derivatives in gamma(i+5)
9702 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
9703 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9704 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9706 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
9707 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
9708 s2d = scalar2(b1(1,itk),vtemp1d(1))
9710 call transpose2(AEA(1,1,2),atempd(1,1))
9711 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
9712 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
9714 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
9715 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9717 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
9718 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9719 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9727 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9728 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
9730 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
9731 & -0.5d0*ekont*(s2d+s12d)
9733 C Cartesian derivatives
9738 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
9739 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
9740 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
9742 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
9743 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
9745 s2d = scalar2(b1(1,itk),vtemp1d(1))
9747 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
9748 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
9749 s8d = -(atempd(1,1)+atempd(2,2))*
9750 & scalar2(cc(1,1,itl),vtemp2(1))
9752 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
9754 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
9755 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9762 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9765 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9769 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9770 & - 0.5d0*(s8d+s12d)
9772 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9781 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9783 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9784 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9785 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9786 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9787 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9789 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9790 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9791 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9795 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9796 cd & 16*eel_turn6_num
9798 if (j.lt.nres-1) then
9805 if (l.lt.nres-1) then
9813 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9814 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9815 cgrad ghalf=0.5d0*ggg1(ll)
9817 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9818 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9819 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9820 & +ekont*derx_turn(ll,2,1)
9821 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9822 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9823 & +ekont*derx_turn(ll,4,1)
9824 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9825 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9826 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9827 cgrad ghalf=0.5d0*ggg2(ll)
9829 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9830 & +ekont*derx_turn(ll,2,2)
9831 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9832 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9833 & +ekont*derx_turn(ll,4,2)
9834 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9835 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9836 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9841 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9846 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9852 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9857 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9861 cd write (2,*) iii,g_corr6_loc(iii)
9863 eello_turn6=ekont*eel_turn6
9864 cd write (2,*) 'ekont',ekont
9865 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9869 C-----------------------------------------------------------------------------
9870 double precision function scalar(u,v)
9871 !DIR$ INLINEALWAYS scalar
9873 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9876 double precision u(3),v(3)
9877 cd double precision sc
9885 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9888 crc-------------------------------------------------
9889 SUBROUTINE MATVEC2(A1,V1,V2)
9890 !DIR$ INLINEALWAYS MATVEC2
9892 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9894 implicit real*8 (a-h,o-z)
9895 include 'DIMENSIONS'
9896 DIMENSION A1(2,2),V1(2),V2(2)
9900 c 3 VI=VI+A1(I,K)*V1(K)
9904 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9905 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9910 C---------------------------------------
9911 SUBROUTINE MATMAT2(A1,A2,A3)
9913 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9915 implicit real*8 (a-h,o-z)
9916 include 'DIMENSIONS'
9917 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9918 c DIMENSION AI3(2,2)
9922 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9928 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9929 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9930 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9931 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9939 c-------------------------------------------------------------------------
9940 double precision function scalar2(u,v)
9941 !DIR$ INLINEALWAYS scalar2
9943 double precision u(2),v(2)
9946 scalar2=u(1)*v(1)+u(2)*v(2)
9950 C-----------------------------------------------------------------------------
9952 subroutine transpose2(a,at)
9953 !DIR$ INLINEALWAYS transpose2
9955 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9958 double precision a(2,2),at(2,2)
9965 c--------------------------------------------------------------------------
9966 subroutine transpose(n,a,at)
9969 double precision a(n,n),at(n,n)
9977 C---------------------------------------------------------------------------
9978 subroutine prodmat3(a1,a2,kk,transp,prod)
9979 !DIR$ INLINEALWAYS prodmat3
9981 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9985 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9987 crc double precision auxmat(2,2),prod_(2,2)
9990 crc call transpose2(kk(1,1),auxmat(1,1))
9991 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9992 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9994 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9995 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9996 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9997 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9998 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9999 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
10000 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
10001 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
10004 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
10005 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
10007 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
10008 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
10009 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
10010 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
10011 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
10012 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
10013 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
10014 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
10017 c call transpose2(a2(1,1),a2t(1,1))
10020 crc print *,((prod_(i,j),i=1,2),j=1,2)
10021 crc print *,((prod(i,j),i=1,2),j=1,2)