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
30 if (nfgtasks.gt.1) then
36 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
37 if (fg_rank.eq.0) then
38 call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
39 c print *,"Processor",myrank," BROADCAST iorder"
40 C FG master sets up the WEIGHTS_ array which will be broadcast to the
41 C FG slaves as WEIGHTS array.
62 C FG Master broadcasts the WEIGHTS_ array
63 call MPI_Bcast(weights_(1),n_ene,
64 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
66 C FG slaves receive the WEIGHTS array
67 call MPI_Bcast(weights(1),n_ene,
68 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
90 time_Bcast=time_Bcast+MPI_Wtime()-time00
91 time_Bcastw=time_Bcastw+MPI_Wtime()-time00
92 c call chainbuild_cart
94 c print *,'Processor',myrank,' calling etotal ipot=',ipot
95 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
97 c if (modecalc.eq.12.or.modecalc.eq.14) then
98 c call int_from_cart1(.false.)
109 C Compute the side-chain and electrostatic interaction energy
111 goto (101,102,103,104,105,106) ipot
112 C Lennard-Jones potential.
113 101 call elj(evdw,evdw_p,evdw_m)
114 cd print '(a)','Exit ELJ'
116 C Lennard-Jones-Kihara potential (shifted).
117 102 call eljk(evdw,evdw_p,evdw_m)
119 C Berne-Pechukas potential (dilated LJ, angular dependence).
120 103 call ebp(evdw,evdw_p,evdw_m)
122 C Gay-Berne potential (shifted LJ, angular dependence).
123 104 call egb(evdw,evdw_p,evdw_m)
125 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
126 105 call egbv(evdw,evdw_p,evdw_m)
128 C Soft-sphere potential
129 106 call e_softsphere(evdw)
131 C Calculate electrostatic (H-bonding) energy of the main chain.
134 c print *,"Processor",myrank," computed USCSC"
145 time_vec=time_vec+MPI_Wtime()-time01
147 time_vec=time_vec+tcpu()-time01
150 c print *,"Processor",myrank," left VEC_AND_DERIV"
153 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
154 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
155 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
156 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
158 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
159 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
160 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
161 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
163 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
172 c write (iout,*) "Soft-spheer ELEC potential"
173 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
176 c print *,"Processor",myrank," computed UELEC"
178 C Calculate excluded-volume interaction energy between peptide groups
183 call escp(evdw2,evdw2_14)
189 c write (iout,*) "Soft-sphere SCP potential"
190 call escp_soft_sphere(evdw2,evdw2_14)
193 c Calculate the bond-stretching energy
197 C Calculate the disulfide-bridge and other energy and the contributions
198 C from other distance constraints.
199 cd print *,'Calling EHPB'
201 cd print *,'EHPB exitted succesfully.'
203 C Calculate the virtual-bond-angle energy.
205 if (wang.gt.0d0) then
210 c print *,"Processor",myrank," computed UB"
212 C Calculate the SC local energy.
215 c print *,"Processor",myrank," computed USC"
217 C Calculate the virtual-bond torsional energy.
219 cd print *,'nterm=',nterm
221 call etor(etors,edihcnstr)
226 c print *,"Processor",myrank," computed Utor"
228 C 6/23/01 Calculate double-torsional energy
230 if (wtor_d.gt.0) then
235 c print *,"Processor",myrank," computed Utord"
237 C 21/5/07 Calculate local sicdechain correlation energy
239 if (wsccor.gt.0.0d0) then
240 call eback_sc_corr(esccor)
244 c print *,"Processor",myrank," computed Usccorr"
246 C 12/1/95 Multi-body terms
250 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
251 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
252 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
253 cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
254 cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
261 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
262 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
263 cd write (iout,*) "multibody_hb ecorr",ecorr
265 c print *,"Processor",myrank," computed Ucorr"
267 C If performing constraint dynamics, call the constraint energy
268 C after the equilibration time
269 if(usampl.and.totT.gt.eq_time) then
278 time_enecalc=time_enecalc+MPI_Wtime()-time00
280 time_enecalc=time_enecalc+tcpu()-time00
283 c print *,"Processor",myrank," computed Uconstr"
296 energia(2)=evdw2-evdw2_14
313 energia(8)=eello_turn3
314 energia(9)=eello_turn4
321 energia(19)=edihcnstr
323 energia(20)=Uconst+Uconst_back
327 c print *," Processor",myrank," calls SUM_ENERGY"
328 call sum_energy(energia,.true.)
329 c print *," Processor",myrank," left SUM_ENERGY"
332 time_sumene=time_sumene+MPI_Wtime()-time00
334 time_sumene=time_sumene+tcpu()-time00
339 c-------------------------------------------------------------------------------
340 subroutine sum_energy(energia,reduce)
341 implicit real*8 (a-h,o-z)
346 cMS$ATTRIBUTES C :: proc_proc
352 include 'COMMON.SETUP'
353 include 'COMMON.IOUNITS'
354 double precision energia(0:n_ene),enebuff(0:n_ene+1)
355 include 'COMMON.FFIELD'
356 include 'COMMON.DERIV'
357 include 'COMMON.INTERACT'
358 include 'COMMON.SBRIDGE'
359 include 'COMMON.CHAIN'
361 include 'COMMON.CONTROL'
362 include 'COMMON.TIME1'
365 if (nfgtasks.gt.1 .and. reduce) then
367 write (iout,*) "energies before REDUCE"
368 call enerprint(energia)
372 enebuff(i)=energia(i)
375 call MPI_Barrier(FG_COMM,IERR)
376 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
378 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
379 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
381 write (iout,*) "energies after REDUCE"
382 call enerprint(energia)
385 time_Reduce=time_Reduce+MPI_Wtime()-time00
387 if (fg_rank.eq.0) then
390 evdw=energia(22)+wsct*energia(23)
395 evdw2=energia(2)+energia(18)
411 eello_turn3=energia(8)
412 eello_turn4=energia(9)
419 edihcnstr=energia(19)
424 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
425 & +wang*ebe+wtor*etors+wscloc*escloc
426 & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
427 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
428 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
429 & +wbond*estr+Uconst+wsccor*esccor
431 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
432 & +wang*ebe+wtor*etors+wscloc*escloc
433 & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
434 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
435 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
436 & +wbond*estr+Uconst+wsccor*esccor
442 if (isnan(etot).ne.0) energia(0)=1.0d+99
444 if (isnan(etot)) energia(0)=1.0d+99
449 idumm=proc_proc(etot,i)
451 call proc_proc(etot,i)
453 if(i.eq.1)energia(0)=1.0d+99
460 c-------------------------------------------------------------------------------
461 subroutine sum_gradient
462 implicit real*8 (a-h,o-z)
467 cMS$ATTRIBUTES C :: proc_proc
473 double precision gradbufc(3,maxres),gradbufx(3,maxres),
474 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
475 include 'COMMON.SETUP'
476 include 'COMMON.IOUNITS'
477 include 'COMMON.FFIELD'
478 include 'COMMON.DERIV'
479 include 'COMMON.INTERACT'
480 include 'COMMON.SBRIDGE'
481 include 'COMMON.CHAIN'
483 include 'COMMON.CONTROL'
484 include 'COMMON.TIME1'
485 include 'COMMON.MAXGRAD'
486 include 'COMMON.SCCOR'
495 write (iout,*) "sum_gradient gvdwc, gvdwx"
497 write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
498 & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
499 & (gvdwcT(j,i),j=1,3)
504 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
505 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
506 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
509 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
510 C in virtual-bond-vector coordinates
513 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
515 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
516 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
518 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
520 c write (iout,'(i5,3f10.5,2x,f10.5)')
521 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
523 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
525 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
526 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
535 gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
536 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
537 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
538 & wel_loc*gel_loc_long(j,i)+
539 & wcorr*gradcorr_long(j,i)+
540 & wcorr5*gradcorr5_long(j,i)+
541 & wcorr6*gradcorr6_long(j,i)+
542 & wturn6*gcorr6_turn_long(j,i)+
549 gradbufc(j,i)=wsc*gvdwc(j,i)+
550 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
551 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
552 & wel_loc*gel_loc_long(j,i)+
553 & wcorr*gradcorr_long(j,i)+
554 & wcorr5*gradcorr5_long(j,i)+
555 & wcorr6*gradcorr6_long(j,i)+
556 & wturn6*gcorr6_turn_long(j,i)+
564 gradbufc(j,i)=wsc*gvdwc(j,i)+
565 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
566 & welec*gelc_long(j,i)+
568 & wel_loc*gel_loc_long(j,i)+
569 & wcorr*gradcorr_long(j,i)+
570 & wcorr5*gradcorr5_long(j,i)+
571 & wcorr6*gradcorr6_long(j,i)+
572 & wturn6*gcorr6_turn_long(j,i)+
578 if (nfgtasks.gt.1) then
581 write (iout,*) "gradbufc before allreduce"
583 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
589 gradbufc_sum(j,i)=gradbufc(j,i)
592 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
593 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
594 c time_reduce=time_reduce+MPI_Wtime()-time00
596 c write (iout,*) "gradbufc_sum after allreduce"
598 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
603 c time_allreduce=time_allreduce+MPI_Wtime()-time00
611 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
612 write (iout,*) (i," jgrad_start",jgrad_start(i),
613 & " jgrad_end ",jgrad_end(i),
614 & i=igrad_start,igrad_end)
617 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
618 c do not parallelize this part.
620 c do i=igrad_start,igrad_end
621 c do j=jgrad_start(i),jgrad_end(i)
623 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
628 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
632 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
636 write (iout,*) "gradbufc after summing"
638 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
645 write (iout,*) "gradbufc"
647 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
653 gradbufc_sum(j,i)=gradbufc(j,i)
658 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
662 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
667 c gradbufc(k,i)=0.0d0
671 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
676 write (iout,*) "gradbufc after summing"
678 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
686 gradbufc(k,nres)=0.0d0
691 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
692 & wel_loc*gel_loc(j,i)+
693 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
694 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
695 & wel_loc*gel_loc_long(j,i)+
696 & wcorr*gradcorr_long(j,i)+
697 & wcorr5*gradcorr5_long(j,i)+
698 & wcorr6*gradcorr6_long(j,i)+
699 & wturn6*gcorr6_turn_long(j,i))+
701 & wcorr*gradcorr(j,i)+
702 & wturn3*gcorr3_turn(j,i)+
703 & wturn4*gcorr4_turn(j,i)+
704 & wcorr5*gradcorr5(j,i)+
705 & wcorr6*gradcorr6(j,i)+
706 & wturn6*gcorr6_turn(j,i)+
707 & wsccor*gsccorc(j,i)
708 & +wscloc*gscloc(j,i)
710 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
711 & wel_loc*gel_loc(j,i)+
712 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
713 & welec*gelc_long(j,i)+
714 & wel_loc*gel_loc_long(j,i)+
715 & wcorr*gcorr_long(j,i)+
716 & wcorr5*gradcorr5_long(j,i)+
717 & wcorr6*gradcorr6_long(j,i)+
718 & wturn6*gcorr6_turn_long(j,i))+
720 & wcorr*gradcorr(j,i)+
721 & wturn3*gcorr3_turn(j,i)+
722 & wturn4*gcorr4_turn(j,i)+
723 & wcorr5*gradcorr5(j,i)+
724 & wcorr6*gradcorr6(j,i)+
725 & wturn6*gcorr6_turn(j,i)+
726 & wsccor*gsccorc(j,i)
727 & +wscloc*gscloc(j,i)
730 gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
731 & wscp*gradx_scp(j,i)+
733 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
734 & wsccor*gsccorx(j,i)
735 & +wscloc*gsclocx(j,i)
737 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
739 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
740 & wsccor*gsccorx(j,i)
741 & +wscloc*gsclocx(j,i)
746 write (iout,*) "gloc before adding corr"
748 write (iout,*) i,gloc(i,icg)
752 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
753 & +wcorr5*g_corr5_loc(i)
754 & +wcorr6*g_corr6_loc(i)
755 & +wturn4*gel_loc_turn4(i)
756 & +wturn3*gel_loc_turn3(i)
757 & +wturn6*gel_loc_turn6(i)
758 & +wel_loc*gel_loc_loc(i)
761 write (iout,*) "gloc after adding corr"
763 write (iout,*) i,gloc(i,icg)
767 if (nfgtasks.gt.1) then
770 gradbufc(j,i)=gradc(j,i,icg)
771 gradbufx(j,i)=gradx(j,i,icg)
775 glocbuf(i)=gloc(i,icg)
779 write (iout,*) "gloc_sc before reduce"
782 write (iout,*) i,j,gloc_sc(j,i,icg)
789 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
793 call MPI_Barrier(FG_COMM,IERR)
794 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
796 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
797 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
798 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
799 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
800 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
801 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
802 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
803 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
804 time_reduce=time_reduce+MPI_Wtime()-time00
807 write (iout,*) "gloc_sc after reduce"
810 write (iout,*) i,j,gloc_sc(j,i,icg)
816 write (iout,*) "gloc after reduce"
818 write (iout,*) i,gloc(i,icg)
823 if (gnorm_check) then
825 c Compute the maximum elements of the gradient
835 gcorr3_turn_max=0.0d0
836 gcorr4_turn_max=0.0d0
839 gcorr6_turn_max=0.0d0
849 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
850 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
852 gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
853 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
855 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
856 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
857 & gvdwc_scp_max=gvdwc_scp_norm
858 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
859 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
860 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
861 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
862 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
863 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
864 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
865 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
866 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
867 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
868 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
869 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
870 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
872 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
873 & gcorr3_turn_max=gcorr3_turn_norm
874 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
876 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
877 & gcorr4_turn_max=gcorr4_turn_norm
878 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
879 if (gradcorr5_norm.gt.gradcorr5_max)
880 & gradcorr5_max=gradcorr5_norm
881 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
882 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
883 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
885 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
886 & gcorr6_turn_max=gcorr6_turn_norm
887 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
888 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
889 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
890 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
891 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
892 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
894 gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
895 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
897 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
898 if (gradx_scp_norm.gt.gradx_scp_max)
899 & gradx_scp_max=gradx_scp_norm
900 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
901 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
902 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
903 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
904 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
905 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
906 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
907 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
911 open(istat,file=statname,position="append")
913 open(istat,file=statname,access="append")
915 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
916 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
917 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
918 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
919 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
920 & gsccorx_max,gsclocx_max
922 if (gvdwc_max.gt.1.0d4) then
923 write (iout,*) "gvdwc gvdwx gradb gradbx"
925 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
926 & gradb(j,i),gradbx(j,i),j=1,3)
928 call pdbout(0.0d0,'cipiszcze',iout)
934 write (iout,*) "gradc gradx gloc"
936 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
937 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
942 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
944 time_sumgradient=time_sumgradient+tcpu()-time01
949 c-------------------------------------------------------------------------------
950 subroutine rescale_weights(t_bath)
951 implicit real*8 (a-h,o-z)
953 include 'COMMON.IOUNITS'
954 include 'COMMON.FFIELD'
955 include 'COMMON.SBRIDGE'
956 double precision kfac /2.4d0/
957 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
959 c facT=2*temp0/(t_bath+temp0)
960 if (rescale_mode.eq.0) then
966 else if (rescale_mode.eq.1) then
967 facT=kfac/(kfac-1.0d0+t_bath/temp0)
968 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
969 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
970 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
971 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
972 else if (rescale_mode.eq.2) then
978 facT=licznik/dlog(dexp(x)+dexp(-x))
979 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
980 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
981 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
982 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
984 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
985 write (*,*) "Wrong RESCALE_MODE",rescale_mode
987 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
991 welec=weights(3)*fact
992 wcorr=weights(4)*fact3
993 wcorr5=weights(5)*fact4
994 wcorr6=weights(6)*fact5
995 wel_loc=weights(7)*fact2
996 wturn3=weights(8)*fact2
997 wturn4=weights(9)*fact3
998 wturn6=weights(10)*fact5
999 wtor=weights(13)*fact
1000 wtor_d=weights(14)*fact2
1001 wsccor=weights(21)*fact
1004 wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1008 C------------------------------------------------------------------------
1009 subroutine enerprint(energia)
1010 implicit real*8 (a-h,o-z)
1011 include 'DIMENSIONS'
1012 include 'COMMON.IOUNITS'
1013 include 'COMMON.FFIELD'
1014 include 'COMMON.SBRIDGE'
1016 double precision energia(0:n_ene)
1019 evdw=energia(22)+wsct*energia(23)
1025 evdw2=energia(2)+energia(18)
1037 eello_turn3=energia(8)
1038 eello_turn4=energia(9)
1039 eello_turn6=energia(10)
1045 edihcnstr=energia(19)
1050 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1051 & estr,wbond,ebe,wang,
1052 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1054 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1055 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1056 & edihcnstr,ebr*nss,
1058 10 format (/'Virtual-chain energies:'//
1059 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1060 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1061 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1062 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
1063 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1064 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1065 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1066 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1067 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1068 & 'EHPB= ',1pE16.6,' WEIGHT=',1pD16.6,
1069 & ' (SS bridges & dist. cnstr.)'/
1070 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1071 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1072 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1073 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1074 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1075 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1076 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1077 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1078 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1079 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1080 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1081 & 'ETOT= ',1pE16.6,' (total)')
1083 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1084 & estr,wbond,ebe,wang,
1085 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1087 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1088 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1089 & ebr*nss,Uconst,etot
1090 10 format (/'Virtual-chain energies:'//
1091 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1092 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1093 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1094 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1095 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1096 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1097 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1098 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1099 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1100 & ' (SS bridges & dist. cnstr.)'/
1101 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1102 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1103 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1104 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1105 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1106 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1107 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1108 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1109 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1110 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1111 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1112 & 'ETOT= ',1pE16.6,' (total)')
1116 C-----------------------------------------------------------------------
1117 subroutine elj(evdw,evdw_p,evdw_m)
1119 C This subroutine calculates the interaction energy of nonbonded side chains
1120 C assuming the LJ potential of interaction.
1122 implicit real*8 (a-h,o-z)
1123 include 'DIMENSIONS'
1124 parameter (accur=1.0d-10)
1125 include 'COMMON.GEO'
1126 include 'COMMON.VAR'
1127 include 'COMMON.LOCAL'
1128 include 'COMMON.CHAIN'
1129 include 'COMMON.DERIV'
1130 include 'COMMON.INTERACT'
1131 include 'COMMON.TORSION'
1132 include 'COMMON.SBRIDGE'
1133 include 'COMMON.NAMES'
1134 include 'COMMON.IOUNITS'
1135 include 'COMMON.CONTACTS'
1137 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1139 do i=iatsc_s,iatsc_e
1140 itypi=iabs(itype(i))
1141 itypi1=iabs(itype(i+1))
1148 C Calculate SC interaction energy.
1150 do iint=1,nint_gr(i)
1151 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1152 cd & 'iend=',iend(i,iint)
1153 do j=istart(i,iint),iend(i,iint)
1154 itypj=iabs(itype(j))
1158 C Change 12/1/95 to calculate four-body interactions
1159 rij=xj*xj+yj*yj+zj*zj
1161 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1162 eps0ij=eps(itypi,itypj)
1164 e1=fac*fac*aa(itypi,itypj)
1165 e2=fac*bb(itypi,itypj)
1167 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1168 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1169 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1170 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1171 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1172 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1174 if (bb(itypi,itypj).gt.0) then
1175 evdw_p=evdw_p+evdwij
1177 evdw_m=evdw_m+evdwij
1183 C Calculate the components of the gradient in DC and X
1185 fac=-rrij*(e1+evdwij)
1190 if (bb(itypi,itypj).gt.0.0d0) then
1192 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1193 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1194 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1195 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1199 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1200 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1201 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1202 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1207 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1208 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1209 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1210 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1215 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1219 C 12/1/95, revised on 5/20/97
1221 C Calculate the contact function. The ith column of the array JCONT will
1222 C contain the numbers of atoms that make contacts with the atom I (of numbers
1223 C greater than I). The arrays FACONT and GACONT will contain the values of
1224 C the contact function and its derivative.
1226 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1227 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1228 C Uncomment next line, if the correlation interactions are contact function only
1229 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1231 sigij=sigma(itypi,itypj)
1232 r0ij=rs0(itypi,itypj)
1234 C Check whether the SC's are not too far to make a contact.
1237 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1238 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1240 if (fcont.gt.0.0D0) then
1241 C If the SC-SC distance if close to sigma, apply spline.
1242 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1243 cAdam & fcont1,fprimcont1)
1244 cAdam fcont1=1.0d0-fcont1
1245 cAdam if (fcont1.gt.0.0d0) then
1246 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1247 cAdam fcont=fcont*fcont1
1249 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1250 cga eps0ij=1.0d0/dsqrt(eps0ij)
1252 cga gg(k)=gg(k)*eps0ij
1254 cga eps0ij=-evdwij*eps0ij
1255 C Uncomment for AL's type of SC correlation interactions.
1256 cadam eps0ij=-evdwij
1257 num_conti=num_conti+1
1258 jcont(num_conti,i)=j
1259 facont(num_conti,i)=fcont*eps0ij
1260 fprimcont=eps0ij*fprimcont/rij
1262 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1263 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1264 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1265 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1266 gacont(1,num_conti,i)=-fprimcont*xj
1267 gacont(2,num_conti,i)=-fprimcont*yj
1268 gacont(3,num_conti,i)=-fprimcont*zj
1269 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1270 cd write (iout,'(2i3,3f10.5)')
1271 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1277 num_cont(i)=num_conti
1281 gvdwc(j,i)=expon*gvdwc(j,i)
1282 gvdwx(j,i)=expon*gvdwx(j,i)
1285 C******************************************************************************
1289 C To save time, the factor of EXPON has been extracted from ALL components
1290 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1293 C******************************************************************************
1296 C-----------------------------------------------------------------------------
1297 subroutine eljk(evdw,evdw_p,evdw_m)
1299 C This subroutine calculates the interaction energy of nonbonded side chains
1300 C assuming the LJK potential of interaction.
1302 implicit real*8 (a-h,o-z)
1303 include 'DIMENSIONS'
1304 include 'COMMON.GEO'
1305 include 'COMMON.VAR'
1306 include 'COMMON.LOCAL'
1307 include 'COMMON.CHAIN'
1308 include 'COMMON.DERIV'
1309 include 'COMMON.INTERACT'
1310 include 'COMMON.IOUNITS'
1311 include 'COMMON.NAMES'
1314 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1316 do i=iatsc_s,iatsc_e
1317 itypi=iabs(itype(i))
1318 itypi1=iabs(itype(i+1))
1323 C Calculate SC interaction energy.
1325 do iint=1,nint_gr(i)
1326 do j=istart(i,iint),iend(i,iint)
1327 itypj=iabs(itype(j))
1331 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1332 fac_augm=rrij**expon
1333 e_augm=augm(itypi,itypj)*fac_augm
1334 r_inv_ij=dsqrt(rrij)
1336 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1337 fac=r_shift_inv**expon
1338 e1=fac*fac*aa(itypi,itypj)
1339 e2=fac*bb(itypi,itypj)
1341 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1342 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1343 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1344 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1345 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1346 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1347 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1349 if (bb(itypi,itypj).gt.0) then
1350 evdw_p=evdw_p+evdwij
1352 evdw_m=evdw_m+evdwij
1358 C Calculate the components of the gradient in DC and X
1360 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1365 if (bb(itypi,itypj).gt.0.0d0) then
1367 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1368 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1369 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1370 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1374 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1375 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1376 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1377 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1382 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1383 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1384 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1385 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1390 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1398 gvdwc(j,i)=expon*gvdwc(j,i)
1399 gvdwx(j,i)=expon*gvdwx(j,i)
1404 C-----------------------------------------------------------------------------
1405 subroutine ebp(evdw,evdw_p,evdw_m)
1407 C This subroutine calculates the interaction energy of nonbonded side chains
1408 C assuming the Berne-Pechukas potential of interaction.
1410 implicit real*8 (a-h,o-z)
1411 include 'DIMENSIONS'
1412 include 'COMMON.GEO'
1413 include 'COMMON.VAR'
1414 include 'COMMON.LOCAL'
1415 include 'COMMON.CHAIN'
1416 include 'COMMON.DERIV'
1417 include 'COMMON.NAMES'
1418 include 'COMMON.INTERACT'
1419 include 'COMMON.IOUNITS'
1420 include 'COMMON.CALC'
1421 common /srutu/ icall
1422 c double precision rrsave(maxdim)
1425 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1427 c if (icall.eq.0) then
1433 do i=iatsc_s,iatsc_e
1434 itypi=iabs(itype(i))
1435 itypi1=iabs(itype(i+1))
1439 dxi=dc_norm(1,nres+i)
1440 dyi=dc_norm(2,nres+i)
1441 dzi=dc_norm(3,nres+i)
1442 c dsci_inv=dsc_inv(itypi)
1443 dsci_inv=vbld_inv(i+nres)
1445 C Calculate SC interaction energy.
1447 do iint=1,nint_gr(i)
1448 do j=istart(i,iint),iend(i,iint)
1451 c dscj_inv=dsc_inv(itypj)
1452 dscj_inv=vbld_inv(j+nres)
1453 chi1=chi(itypi,itypj)
1454 chi2=chi(itypj,itypi)
1461 alf12=0.5D0*(alf1+alf2)
1462 C For diagnostics only!!!
1475 dxj=dc_norm(1,nres+j)
1476 dyj=dc_norm(2,nres+j)
1477 dzj=dc_norm(3,nres+j)
1478 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1479 cd if (icall.eq.0) then
1485 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1487 C Calculate whole angle-dependent part of epsilon and contributions
1488 C to its derivatives
1489 fac=(rrij*sigsq)**expon2
1490 e1=fac*fac*aa(itypi,itypj)
1491 e2=fac*bb(itypi,itypj)
1492 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1493 eps2der=evdwij*eps3rt
1494 eps3der=evdwij*eps2rt
1495 evdwij=evdwij*eps2rt*eps3rt
1497 if (bb(itypi,itypj).gt.0) then
1498 evdw_p=evdw_p+evdwij
1500 evdw_m=evdw_m+evdwij
1506 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1507 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1508 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1509 cd & restyp(itypi),i,restyp(itypj),j,
1510 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1511 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1512 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1515 C Calculate gradient components.
1516 e1=e1*eps1*eps2rt**2*eps3rt**2
1517 fac=-expon*(e1+evdwij)
1520 C Calculate radial part of the gradient
1524 C Calculate the angular part of the gradient and sum add the contributions
1525 C to the appropriate components of the Cartesian gradient.
1527 if (bb(itypi,itypj).gt.0) then
1541 C-----------------------------------------------------------------------------
1542 subroutine egb(evdw,evdw_p,evdw_m)
1544 C This subroutine calculates the interaction energy of nonbonded side chains
1545 C assuming the Gay-Berne potential of interaction.
1547 implicit real*8 (a-h,o-z)
1548 include 'DIMENSIONS'
1549 include 'COMMON.GEO'
1550 include 'COMMON.VAR'
1551 include 'COMMON.LOCAL'
1552 include 'COMMON.CHAIN'
1553 include 'COMMON.DERIV'
1554 include 'COMMON.NAMES'
1555 include 'COMMON.INTERACT'
1556 include 'COMMON.IOUNITS'
1557 include 'COMMON.CALC'
1558 include 'COMMON.CONTROL'
1561 ccccc energy_dec=.false.
1562 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1567 c if (icall.eq.0) lprn=.false.
1569 do i=iatsc_s,iatsc_e
1570 itypi=iabs(itype(i))
1571 itypi1=iabs(itype(i+1))
1575 dxi=dc_norm(1,nres+i)
1576 dyi=dc_norm(2,nres+i)
1577 dzi=dc_norm(3,nres+i)
1578 c dsci_inv=dsc_inv(itypi)
1579 dsci_inv=vbld_inv(i+nres)
1580 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1581 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1583 C Calculate SC interaction energy.
1585 do iint=1,nint_gr(i)
1586 do j=istart(i,iint),iend(i,iint)
1588 itypj=iabs(itype(j))
1589 c dscj_inv=dsc_inv(itypj)
1590 dscj_inv=vbld_inv(j+nres)
1591 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1592 c & 1.0d0/vbld(j+nres)
1593 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1594 sig0ij=sigma(itypi,itypj)
1595 chi1=chi(itypi,itypj)
1596 chi2=chi(itypj,itypi)
1603 alf12=0.5D0*(alf1+alf2)
1604 C For diagnostics only!!!
1617 dxj=dc_norm(1,nres+j)
1618 dyj=dc_norm(2,nres+j)
1619 dzj=dc_norm(3,nres+j)
1620 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1621 c write (iout,*) "j",j," dc_norm",
1622 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1623 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1625 C Calculate angle-dependent terms of energy and contributions to their
1629 sig=sig0ij*dsqrt(sigsq)
1630 rij_shift=1.0D0/rij-sig+sig0ij
1631 c for diagnostics; uncomment
1632 c rij_shift=1.2*sig0ij
1633 C I hate to put IF's in the loops, but here don't have another choice!!!!
1634 if (rij_shift.le.0.0D0) then
1636 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1637 cd & restyp(itypi),i,restyp(itypj),j,
1638 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1642 c---------------------------------------------------------------
1643 rij_shift=1.0D0/rij_shift
1644 fac=rij_shift**expon
1645 e1=fac*fac*aa(itypi,itypj)
1646 e2=fac*bb(itypi,itypj)
1647 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1648 eps2der=evdwij*eps3rt
1649 eps3der=evdwij*eps2rt
1650 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1651 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1652 evdwij=evdwij*eps2rt*eps3rt
1654 if (bb(itypi,itypj).gt.0) then
1655 evdw_p=evdw_p+evdwij
1657 evdw_m=evdw_m+evdwij
1663 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1664 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1665 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1666 & restyp(itypi),i,restyp(itypj),j,
1667 & epsi,sigm,chi1,chi2,chip1,chip2,
1668 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1669 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1673 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1676 C Calculate gradient components.
1677 e1=e1*eps1*eps2rt**2*eps3rt**2
1678 fac=-expon*(e1+evdwij)*rij_shift
1682 C Calculate the radial part of the gradient
1686 C Calculate angular part of the gradient.
1688 if (bb(itypi,itypj).gt.0) then
1699 c write (iout,*) "Number of loop steps in EGB:",ind
1700 cccc energy_dec=.false.
1703 C-----------------------------------------------------------------------------
1704 subroutine egbv(evdw,evdw_p,evdw_m)
1706 C This subroutine calculates the interaction energy of nonbonded side chains
1707 C assuming the Gay-Berne-Vorobjev potential of interaction.
1709 implicit real*8 (a-h,o-z)
1710 include 'DIMENSIONS'
1711 include 'COMMON.GEO'
1712 include 'COMMON.VAR'
1713 include 'COMMON.LOCAL'
1714 include 'COMMON.CHAIN'
1715 include 'COMMON.DERIV'
1716 include 'COMMON.NAMES'
1717 include 'COMMON.INTERACT'
1718 include 'COMMON.IOUNITS'
1719 include 'COMMON.CALC'
1720 common /srutu/ icall
1723 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1726 c if (icall.eq.0) lprn=.true.
1728 do i=iatsc_s,iatsc_e
1729 itypi=iabs(itype(i))
1730 itypi1=iabs(itype(i+1))
1734 dxi=dc_norm(1,nres+i)
1735 dyi=dc_norm(2,nres+i)
1736 dzi=dc_norm(3,nres+i)
1737 c dsci_inv=dsc_inv(itypi)
1738 dsci_inv=vbld_inv(i+nres)
1740 C Calculate SC interaction energy.
1742 do iint=1,nint_gr(i)
1743 do j=istart(i,iint),iend(i,iint)
1745 itypj=iabs(itype(j))
1746 c dscj_inv=dsc_inv(itypj)
1747 dscj_inv=vbld_inv(j+nres)
1748 sig0ij=sigma(itypi,itypj)
1749 r0ij=r0(itypi,itypj)
1750 chi1=chi(itypi,itypj)
1751 chi2=chi(itypj,itypi)
1758 alf12=0.5D0*(alf1+alf2)
1759 C For diagnostics only!!!
1772 dxj=dc_norm(1,nres+j)
1773 dyj=dc_norm(2,nres+j)
1774 dzj=dc_norm(3,nres+j)
1775 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1777 C Calculate angle-dependent terms of energy and contributions to their
1781 sig=sig0ij*dsqrt(sigsq)
1782 rij_shift=1.0D0/rij-sig+r0ij
1783 C I hate to put IF's in the loops, but here don't have another choice!!!!
1784 if (rij_shift.le.0.0D0) then
1789 c---------------------------------------------------------------
1790 rij_shift=1.0D0/rij_shift
1791 fac=rij_shift**expon
1792 e1=fac*fac*aa(itypi,itypj)
1793 e2=fac*bb(itypi,itypj)
1794 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1795 eps2der=evdwij*eps3rt
1796 eps3der=evdwij*eps2rt
1797 fac_augm=rrij**expon
1798 e_augm=augm(itypi,itypj)*fac_augm
1799 evdwij=evdwij*eps2rt*eps3rt
1801 if (bb(itypi,itypj).gt.0) then
1802 evdw_p=evdw_p+evdwij+e_augm
1804 evdw_m=evdw_m+evdwij+e_augm
1807 evdw=evdw+evdwij+e_augm
1810 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1811 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1812 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1813 & restyp(itypi),i,restyp(itypj),j,
1814 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1815 & chi1,chi2,chip1,chip2,
1816 & eps1,eps2rt**2,eps3rt**2,
1817 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1820 C Calculate gradient components.
1821 e1=e1*eps1*eps2rt**2*eps3rt**2
1822 fac=-expon*(e1+evdwij)*rij_shift
1824 fac=rij*fac-2*expon*rrij*e_augm
1825 C Calculate the radial part of the gradient
1829 C Calculate angular part of the gradient.
1831 if (bb(itypi,itypj).gt.0) then
1843 C-----------------------------------------------------------------------------
1844 subroutine sc_angular
1845 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1846 C om12. Called by ebp, egb, and egbv.
1848 include 'COMMON.CALC'
1849 include 'COMMON.IOUNITS'
1853 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1854 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1855 om12=dxi*dxj+dyi*dyj+dzi*dzj
1857 C Calculate eps1(om12) and its derivative in om12
1858 faceps1=1.0D0-om12*chiom12
1859 faceps1_inv=1.0D0/faceps1
1860 eps1=dsqrt(faceps1_inv)
1861 C Following variable is eps1*deps1/dom12
1862 eps1_om12=faceps1_inv*chiom12
1867 c write (iout,*) "om12",om12," eps1",eps1
1868 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1873 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1874 sigsq=1.0D0-facsig*faceps1_inv
1875 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1876 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1877 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1883 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1884 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1886 C Calculate eps2 and its derivatives in om1, om2, and om12.
1889 chipom12=chip12*om12
1890 facp=1.0D0-om12*chipom12
1892 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1893 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1894 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1895 C Following variable is the square root of eps2
1896 eps2rt=1.0D0-facp1*facp_inv
1897 C Following three variables are the derivatives of the square root of eps
1898 C in om1, om2, and om12.
1899 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1900 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1901 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1902 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1903 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1904 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1905 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1906 c & " eps2rt_om12",eps2rt_om12
1907 C Calculate whole angle-dependent part of epsilon and contributions
1908 C to its derivatives
1912 C----------------------------------------------------------------------------
1913 subroutine sc_grad_T
1914 implicit real*8 (a-h,o-z)
1915 include 'DIMENSIONS'
1916 include 'COMMON.CHAIN'
1917 include 'COMMON.DERIV'
1918 include 'COMMON.CALC'
1919 include 'COMMON.IOUNITS'
1920 double precision dcosom1(3),dcosom2(3)
1921 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1922 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1923 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1924 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1928 c eom12=evdwij*eps1_om12
1930 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1931 c & " sigder",sigder
1932 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1933 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1935 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1936 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1939 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1941 c write (iout,*) "gg",(gg(k),k=1,3)
1943 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1944 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1945 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1946 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1947 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1948 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1949 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1950 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1951 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1952 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1955 C Calculate the components of the gradient in DC and X
1959 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1963 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
1964 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
1969 C----------------------------------------------------------------------------
1971 implicit real*8 (a-h,o-z)
1972 include 'DIMENSIONS'
1973 include 'COMMON.CHAIN'
1974 include 'COMMON.DERIV'
1975 include 'COMMON.CALC'
1976 include 'COMMON.IOUNITS'
1977 double precision dcosom1(3),dcosom2(3)
1978 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1979 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1980 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1981 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1985 c eom12=evdwij*eps1_om12
1987 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1988 c & " sigder",sigder
1989 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1990 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1992 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1993 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1996 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1998 c write (iout,*) "gg",(gg(k),k=1,3)
2000 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2001 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2002 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2003 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2004 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2005 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2006 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2007 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2008 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2009 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2012 C Calculate the components of the gradient in DC and X
2016 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2020 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2021 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2025 C-----------------------------------------------------------------------
2026 subroutine e_softsphere(evdw)
2028 C This subroutine calculates the interaction energy of nonbonded side chains
2029 C assuming the LJ potential of interaction.
2031 implicit real*8 (a-h,o-z)
2032 include 'DIMENSIONS'
2033 parameter (accur=1.0d-10)
2034 include 'COMMON.GEO'
2035 include 'COMMON.VAR'
2036 include 'COMMON.LOCAL'
2037 include 'COMMON.CHAIN'
2038 include 'COMMON.DERIV'
2039 include 'COMMON.INTERACT'
2040 include 'COMMON.TORSION'
2041 include 'COMMON.SBRIDGE'
2042 include 'COMMON.NAMES'
2043 include 'COMMON.IOUNITS'
2044 include 'COMMON.CONTACTS'
2046 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2048 do i=iatsc_s,iatsc_e
2049 itypi=iabs(itype(i))
2050 itypi1=iabs(itype(i+1))
2055 C Calculate SC interaction energy.
2057 do iint=1,nint_gr(i)
2058 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2059 cd & 'iend=',iend(i,iint)
2060 do j=istart(i,iint),iend(i,iint)
2061 itypj=iabs(itype(j))
2065 rij=xj*xj+yj*yj+zj*zj
2066 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2067 r0ij=r0(itypi,itypj)
2069 c print *,i,j,r0ij,dsqrt(rij)
2070 if (rij.lt.r0ijsq) then
2071 evdwij=0.25d0*(rij-r0ijsq)**2
2079 C Calculate the components of the gradient in DC and X
2085 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2086 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2087 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2088 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2092 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2100 C--------------------------------------------------------------------------
2101 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2104 C Soft-sphere potential of p-p interaction
2106 implicit real*8 (a-h,o-z)
2107 include 'DIMENSIONS'
2108 include 'COMMON.CONTROL'
2109 include 'COMMON.IOUNITS'
2110 include 'COMMON.GEO'
2111 include 'COMMON.VAR'
2112 include 'COMMON.LOCAL'
2113 include 'COMMON.CHAIN'
2114 include 'COMMON.DERIV'
2115 include 'COMMON.INTERACT'
2116 include 'COMMON.CONTACTS'
2117 include 'COMMON.TORSION'
2118 include 'COMMON.VECTORS'
2119 include 'COMMON.FFIELD'
2121 cd write(iout,*) 'In EELEC_soft_sphere'
2128 do i=iatel_s,iatel_e
2132 xmedi=c(1,i)+0.5d0*dxi
2133 ymedi=c(2,i)+0.5d0*dyi
2134 zmedi=c(3,i)+0.5d0*dzi
2136 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2137 do j=ielstart(i),ielend(i)
2141 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2142 r0ij=rpp(iteli,itelj)
2147 xj=c(1,j)+0.5D0*dxj-xmedi
2148 yj=c(2,j)+0.5D0*dyj-ymedi
2149 zj=c(3,j)+0.5D0*dzj-zmedi
2150 rij=xj*xj+yj*yj+zj*zj
2151 if (rij.lt.r0ijsq) then
2152 evdw1ij=0.25d0*(rij-r0ijsq)**2
2160 C Calculate contributions to the Cartesian gradient.
2166 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2167 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2170 * Loop over residues i+1 thru j-1.
2174 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2179 cgrad do i=nnt,nct-1
2181 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2183 cgrad do j=i+1,nct-1
2185 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2191 c------------------------------------------------------------------------------
2192 subroutine vec_and_deriv
2193 implicit real*8 (a-h,o-z)
2194 include 'DIMENSIONS'
2198 include 'COMMON.IOUNITS'
2199 include 'COMMON.GEO'
2200 include 'COMMON.VAR'
2201 include 'COMMON.LOCAL'
2202 include 'COMMON.CHAIN'
2203 include 'COMMON.VECTORS'
2204 include 'COMMON.SETUP'
2205 include 'COMMON.TIME1'
2206 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2207 C Compute the local reference systems. For reference system (i), the
2208 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2209 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2211 do i=ivec_start,ivec_end
2215 if (i.eq.nres-1) then
2216 C Case of the last full residue
2217 C Compute the Z-axis
2218 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2219 costh=dcos(pi-theta(nres))
2220 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2224 C Compute the derivatives of uz
2226 uzder(2,1,1)=-dc_norm(3,i-1)
2227 uzder(3,1,1)= dc_norm(2,i-1)
2228 uzder(1,2,1)= dc_norm(3,i-1)
2230 uzder(3,2,1)=-dc_norm(1,i-1)
2231 uzder(1,3,1)=-dc_norm(2,i-1)
2232 uzder(2,3,1)= dc_norm(1,i-1)
2235 uzder(2,1,2)= dc_norm(3,i)
2236 uzder(3,1,2)=-dc_norm(2,i)
2237 uzder(1,2,2)=-dc_norm(3,i)
2239 uzder(3,2,2)= dc_norm(1,i)
2240 uzder(1,3,2)= dc_norm(2,i)
2241 uzder(2,3,2)=-dc_norm(1,i)
2243 C Compute the Y-axis
2246 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2248 C Compute the derivatives of uy
2251 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2252 & -dc_norm(k,i)*dc_norm(j,i-1)
2253 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2255 uyder(j,j,1)=uyder(j,j,1)-costh
2256 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2261 uygrad(l,k,j,i)=uyder(l,k,j)
2262 uzgrad(l,k,j,i)=uzder(l,k,j)
2266 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2267 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2268 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2269 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2272 C Compute the Z-axis
2273 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2274 costh=dcos(pi-theta(i+2))
2275 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2279 C Compute the derivatives of uz
2281 uzder(2,1,1)=-dc_norm(3,i+1)
2282 uzder(3,1,1)= dc_norm(2,i+1)
2283 uzder(1,2,1)= dc_norm(3,i+1)
2285 uzder(3,2,1)=-dc_norm(1,i+1)
2286 uzder(1,3,1)=-dc_norm(2,i+1)
2287 uzder(2,3,1)= dc_norm(1,i+1)
2290 uzder(2,1,2)= dc_norm(3,i)
2291 uzder(3,1,2)=-dc_norm(2,i)
2292 uzder(1,2,2)=-dc_norm(3,i)
2294 uzder(3,2,2)= dc_norm(1,i)
2295 uzder(1,3,2)= dc_norm(2,i)
2296 uzder(2,3,2)=-dc_norm(1,i)
2298 C Compute the Y-axis
2301 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2303 C Compute the derivatives of uy
2306 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2307 & -dc_norm(k,i)*dc_norm(j,i+1)
2308 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2310 uyder(j,j,1)=uyder(j,j,1)-costh
2311 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2316 uygrad(l,k,j,i)=uyder(l,k,j)
2317 uzgrad(l,k,j,i)=uzder(l,k,j)
2321 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2322 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2323 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2324 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2328 vbld_inv_temp(1)=vbld_inv(i+1)
2329 if (i.lt.nres-1) then
2330 vbld_inv_temp(2)=vbld_inv(i+2)
2332 vbld_inv_temp(2)=vbld_inv(i)
2337 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2338 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2343 #if defined(PARVEC) && defined(MPI)
2344 if (nfgtasks1.gt.1) then
2346 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2347 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2348 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2349 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2350 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2352 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2353 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2355 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2356 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2357 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2358 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2359 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2360 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2361 time_gather=time_gather+MPI_Wtime()-time00
2363 c if (fg_rank.eq.0) then
2364 c write (iout,*) "Arrays UY and UZ"
2366 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2373 C-----------------------------------------------------------------------------
2374 subroutine check_vecgrad
2375 implicit real*8 (a-h,o-z)
2376 include 'DIMENSIONS'
2377 include 'COMMON.IOUNITS'
2378 include 'COMMON.GEO'
2379 include 'COMMON.VAR'
2380 include 'COMMON.LOCAL'
2381 include 'COMMON.CHAIN'
2382 include 'COMMON.VECTORS'
2383 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2384 dimension uyt(3,maxres),uzt(3,maxres)
2385 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2386 double precision delta /1.0d-7/
2389 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2390 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2391 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2392 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2393 cd & (dc_norm(if90,i),if90=1,3)
2394 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2395 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2396 cd write(iout,'(a)')
2402 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2403 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2416 cd write (iout,*) 'i=',i
2418 erij(k)=dc_norm(k,i)
2422 dc_norm(k,i)=erij(k)
2424 dc_norm(j,i)=dc_norm(j,i)+delta
2425 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2427 c dc_norm(k,i)=dc_norm(k,i)/fac
2429 c write (iout,*) (dc_norm(k,i),k=1,3)
2430 c write (iout,*) (erij(k),k=1,3)
2433 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2434 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2435 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2436 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2438 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2439 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2440 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2443 dc_norm(k,i)=erij(k)
2446 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2447 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2448 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2449 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2450 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2451 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2452 cd write (iout,'(a)')
2457 C--------------------------------------------------------------------------
2458 subroutine set_matrices
2459 implicit real*8 (a-h,o-z)
2460 include 'DIMENSIONS'
2463 include "COMMON.SETUP"
2465 integer status(MPI_STATUS_SIZE)
2467 include 'COMMON.IOUNITS'
2468 include 'COMMON.GEO'
2469 include 'COMMON.VAR'
2470 include 'COMMON.LOCAL'
2471 include 'COMMON.CHAIN'
2472 include 'COMMON.DERIV'
2473 include 'COMMON.INTERACT'
2474 include 'COMMON.CONTACTS'
2475 include 'COMMON.TORSION'
2476 include 'COMMON.VECTORS'
2477 include 'COMMON.FFIELD'
2478 double precision auxvec(2),auxmat(2,2)
2480 C Compute the virtual-bond-torsional-angle dependent quantities needed
2481 C to calculate the el-loc multibody terms of various order.
2484 do i=ivec_start+2,ivec_end+2
2488 if (i .lt. nres+1) then
2525 if (i .gt. 3 .and. i .lt. nres+1) then
2526 obrot_der(1,i-2)=-sin1
2527 obrot_der(2,i-2)= cos1
2528 Ugder(1,1,i-2)= sin1
2529 Ugder(1,2,i-2)=-cos1
2530 Ugder(2,1,i-2)=-cos1
2531 Ugder(2,2,i-2)=-sin1
2534 obrot2_der(1,i-2)=-dwasin2
2535 obrot2_der(2,i-2)= dwacos2
2536 Ug2der(1,1,i-2)= dwasin2
2537 Ug2der(1,2,i-2)=-dwacos2
2538 Ug2der(2,1,i-2)=-dwacos2
2539 Ug2der(2,2,i-2)=-dwasin2
2541 obrot_der(1,i-2)=0.0d0
2542 obrot_der(2,i-2)=0.0d0
2543 Ugder(1,1,i-2)=0.0d0
2544 Ugder(1,2,i-2)=0.0d0
2545 Ugder(2,1,i-2)=0.0d0
2546 Ugder(2,2,i-2)=0.0d0
2547 obrot2_der(1,i-2)=0.0d0
2548 obrot2_der(2,i-2)=0.0d0
2549 Ug2der(1,1,i-2)=0.0d0
2550 Ug2der(1,2,i-2)=0.0d0
2551 Ug2der(2,1,i-2)=0.0d0
2552 Ug2der(2,2,i-2)=0.0d0
2554 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2555 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2556 iti = itortyp(itype(i-2))
2560 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2561 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2562 iti1 = itortyp(itype(i-1))
2566 cd write (iout,*) '*******i',i,' iti1',iti
2567 cd write (iout,*) 'b1',b1(:,iti)
2568 cd write (iout,*) 'b2',b2(:,iti)
2569 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2570 c if (i .gt. iatel_s+2) then
2571 if (i .gt. nnt+2) then
2572 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2573 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2574 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2576 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2577 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2578 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2579 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2580 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2591 DtUg2(l,k,i-2)=0.0d0
2595 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2596 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2598 muder(k,i-2)=Ub2der(k,i-2)
2600 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2601 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2602 iti1 = itortyp(itype(i-1))
2607 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2609 cd write (iout,*) 'mu ',mu(:,i-2)
2610 cd write (iout,*) 'mu1',mu1(:,i-2)
2611 cd write (iout,*) 'mu2',mu2(:,i-2)
2612 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2614 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2615 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2616 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2617 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2618 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2619 C Vectors and matrices dependent on a single virtual-bond dihedral.
2620 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2621 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2622 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2623 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2624 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2625 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2626 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2627 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2628 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2631 C Matrices dependent on two consecutive virtual-bond dihedrals.
2632 C The order of matrices is from left to right.
2633 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2635 c do i=max0(ivec_start,2),ivec_end
2637 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2638 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2639 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2640 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2641 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2642 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2643 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2644 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2647 #if defined(MPI) && defined(PARMAT)
2649 c if (fg_rank.eq.0) then
2650 write (iout,*) "Arrays UG and UGDER before GATHER"
2652 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2653 & ((ug(l,k,i),l=1,2),k=1,2),
2654 & ((ugder(l,k,i),l=1,2),k=1,2)
2656 write (iout,*) "Arrays UG2 and UG2DER"
2658 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2659 & ((ug2(l,k,i),l=1,2),k=1,2),
2660 & ((ug2der(l,k,i),l=1,2),k=1,2)
2662 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2664 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2665 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2666 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2668 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2670 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2671 & costab(i),sintab(i),costab2(i),sintab2(i)
2673 write (iout,*) "Array MUDER"
2675 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2679 if (nfgtasks.gt.1) then
2681 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2682 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2683 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2685 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2686 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2688 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2689 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2691 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2692 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2694 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2695 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2697 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2698 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2700 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2701 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2703 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2704 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2705 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2706 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2707 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2708 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2709 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2710 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2711 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2712 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2713 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2714 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2715 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2717 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2718 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2720 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2721 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2723 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2724 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2726 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2727 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2729 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2730 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2732 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2733 & ivec_count(fg_rank1),
2734 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2736 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2737 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2739 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2740 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2742 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2743 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2745 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2746 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2748 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2749 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2751 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2752 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2754 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2755 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2757 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2758 & ivec_count(fg_rank1),
2759 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2761 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2762 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2764 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2765 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2767 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2768 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2770 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2771 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2773 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2774 & ivec_count(fg_rank1),
2775 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2777 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2778 & ivec_count(fg_rank1),
2779 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2781 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2782 & ivec_count(fg_rank1),
2783 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2784 & MPI_MAT2,FG_COMM1,IERR)
2785 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2786 & ivec_count(fg_rank1),
2787 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2788 & MPI_MAT2,FG_COMM1,IERR)
2791 c Passes matrix info through the ring
2794 if (irecv.lt.0) irecv=nfgtasks1-1
2797 if (inext.ge.nfgtasks1) inext=0
2799 c write (iout,*) "isend",isend," irecv",irecv
2801 lensend=lentyp(isend)
2802 lenrecv=lentyp(irecv)
2803 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2804 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2805 c & MPI_ROTAT1(lensend),inext,2200+isend,
2806 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2807 c & iprev,2200+irecv,FG_COMM,status,IERR)
2808 c write (iout,*) "Gather ROTAT1"
2810 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2811 c & MPI_ROTAT2(lensend),inext,3300+isend,
2812 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2813 c & iprev,3300+irecv,FG_COMM,status,IERR)
2814 c write (iout,*) "Gather ROTAT2"
2816 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2817 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2818 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2819 & iprev,4400+irecv,FG_COMM,status,IERR)
2820 c write (iout,*) "Gather ROTAT_OLD"
2822 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2823 & MPI_PRECOMP11(lensend),inext,5500+isend,
2824 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2825 & iprev,5500+irecv,FG_COMM,status,IERR)
2826 c write (iout,*) "Gather PRECOMP11"
2828 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2829 & MPI_PRECOMP12(lensend),inext,6600+isend,
2830 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2831 & iprev,6600+irecv,FG_COMM,status,IERR)
2832 c write (iout,*) "Gather PRECOMP12"
2834 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2836 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2837 & MPI_ROTAT2(lensend),inext,7700+isend,
2838 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2839 & iprev,7700+irecv,FG_COMM,status,IERR)
2840 c write (iout,*) "Gather PRECOMP21"
2842 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2843 & MPI_PRECOMP22(lensend),inext,8800+isend,
2844 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2845 & iprev,8800+irecv,FG_COMM,status,IERR)
2846 c write (iout,*) "Gather PRECOMP22"
2848 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2849 & MPI_PRECOMP23(lensend),inext,9900+isend,
2850 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2851 & MPI_PRECOMP23(lenrecv),
2852 & iprev,9900+irecv,FG_COMM,status,IERR)
2853 c write (iout,*) "Gather PRECOMP23"
2858 if (irecv.lt.0) irecv=nfgtasks1-1
2861 time_gather=time_gather+MPI_Wtime()-time00
2864 c if (fg_rank.eq.0) then
2865 write (iout,*) "Arrays UG and UGDER"
2867 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2868 & ((ug(l,k,i),l=1,2),k=1,2),
2869 & ((ugder(l,k,i),l=1,2),k=1,2)
2871 write (iout,*) "Arrays UG2 and UG2DER"
2873 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2874 & ((ug2(l,k,i),l=1,2),k=1,2),
2875 & ((ug2der(l,k,i),l=1,2),k=1,2)
2877 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2879 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2880 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2881 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2883 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2885 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2886 & costab(i),sintab(i),costab2(i),sintab2(i)
2888 write (iout,*) "Array MUDER"
2890 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2896 cd iti = itortyp(itype(i))
2899 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
2900 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
2905 C--------------------------------------------------------------------------
2906 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
2908 C This subroutine calculates the average interaction energy and its gradient
2909 C in the virtual-bond vectors between non-adjacent peptide groups, based on
2910 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
2911 C The potential depends both on the distance of peptide-group centers and on
2912 C the orientation of the CA-CA virtual bonds.
2914 implicit real*8 (a-h,o-z)
2918 include 'DIMENSIONS'
2919 include 'COMMON.CONTROL'
2920 include 'COMMON.SETUP'
2921 include 'COMMON.IOUNITS'
2922 include 'COMMON.GEO'
2923 include 'COMMON.VAR'
2924 include 'COMMON.LOCAL'
2925 include 'COMMON.CHAIN'
2926 include 'COMMON.DERIV'
2927 include 'COMMON.INTERACT'
2928 include 'COMMON.CONTACTS'
2929 include 'COMMON.TORSION'
2930 include 'COMMON.VECTORS'
2931 include 'COMMON.FFIELD'
2932 include 'COMMON.TIME1'
2933 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2934 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2935 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2936 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
2937 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2938 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2940 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2942 double precision scal_el /1.0d0/
2944 double precision scal_el /0.5d0/
2947 C 13-go grudnia roku pamietnego...
2948 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2949 & 0.0d0,1.0d0,0.0d0,
2950 & 0.0d0,0.0d0,1.0d0/
2951 cd write(iout,*) 'In EELEC'
2953 cd write(iout,*) 'Type',i
2954 cd write(iout,*) 'B1',B1(:,i)
2955 cd write(iout,*) 'B2',B2(:,i)
2956 cd write(iout,*) 'CC',CC(:,:,i)
2957 cd write(iout,*) 'DD',DD(:,:,i)
2958 cd write(iout,*) 'EE',EE(:,:,i)
2960 cd call check_vecgrad
2962 if (icheckgrad.eq.1) then
2964 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
2966 dc_norm(k,i)=dc(k,i)*fac
2968 c write (iout,*) 'i',i,' fac',fac
2971 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2972 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
2973 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
2974 c call vec_and_deriv
2980 time_mat=time_mat+MPI_Wtime()-time01
2984 cd write (iout,*) 'i=',i
2986 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
2989 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
2990 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3003 cd print '(a)','Enter EELEC'
3004 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3006 gel_loc_loc(i)=0.0d0
3011 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3013 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3015 do i=iturn3_start,iturn3_end
3019 dx_normi=dc_norm(1,i)
3020 dy_normi=dc_norm(2,i)
3021 dz_normi=dc_norm(3,i)
3022 xmedi=c(1,i)+0.5d0*dxi
3023 ymedi=c(2,i)+0.5d0*dyi
3024 zmedi=c(3,i)+0.5d0*dzi
3026 call eelecij(i,i+2,ees,evdw1,eel_loc)
3027 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3028 num_cont_hb(i)=num_conti
3030 do i=iturn4_start,iturn4_end
3034 dx_normi=dc_norm(1,i)
3035 dy_normi=dc_norm(2,i)
3036 dz_normi=dc_norm(3,i)
3037 xmedi=c(1,i)+0.5d0*dxi
3038 ymedi=c(2,i)+0.5d0*dyi
3039 zmedi=c(3,i)+0.5d0*dzi
3040 num_conti=num_cont_hb(i)
3041 call eelecij(i,i+3,ees,evdw1,eel_loc)
3042 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3043 num_cont_hb(i)=num_conti
3046 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3048 do i=iatel_s,iatel_e
3052 dx_normi=dc_norm(1,i)
3053 dy_normi=dc_norm(2,i)
3054 dz_normi=dc_norm(3,i)
3055 xmedi=c(1,i)+0.5d0*dxi
3056 ymedi=c(2,i)+0.5d0*dyi
3057 zmedi=c(3,i)+0.5d0*dzi
3058 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3059 num_conti=num_cont_hb(i)
3060 do j=ielstart(i),ielend(i)
3061 call eelecij(i,j,ees,evdw1,eel_loc)
3063 num_cont_hb(i)=num_conti
3065 c write (iout,*) "Number of loop steps in EELEC:",ind
3067 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3068 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3070 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3071 ccc eel_loc=eel_loc+eello_turn3
3072 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3075 C-------------------------------------------------------------------------------
3076 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3077 implicit real*8 (a-h,o-z)
3078 include 'DIMENSIONS'
3082 include 'COMMON.CONTROL'
3083 include 'COMMON.IOUNITS'
3084 include 'COMMON.GEO'
3085 include 'COMMON.VAR'
3086 include 'COMMON.LOCAL'
3087 include 'COMMON.CHAIN'
3088 include 'COMMON.DERIV'
3089 include 'COMMON.INTERACT'
3090 include 'COMMON.CONTACTS'
3091 include 'COMMON.TORSION'
3092 include 'COMMON.VECTORS'
3093 include 'COMMON.FFIELD'
3094 include 'COMMON.TIME1'
3095 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3096 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3097 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3098 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3099 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3100 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3102 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3104 double precision scal_el /1.0d0/
3106 double precision scal_el /0.5d0/
3109 C 13-go grudnia roku pamietnego...
3110 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3111 & 0.0d0,1.0d0,0.0d0,
3112 & 0.0d0,0.0d0,1.0d0/
3113 c time00=MPI_Wtime()
3114 cd write (iout,*) "eelecij",i,j
3118 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3119 aaa=app(iteli,itelj)
3120 bbb=bpp(iteli,itelj)
3121 ael6i=ael6(iteli,itelj)
3122 ael3i=ael3(iteli,itelj)
3126 dx_normj=dc_norm(1,j)
3127 dy_normj=dc_norm(2,j)
3128 dz_normj=dc_norm(3,j)
3129 xj=c(1,j)+0.5D0*dxj-xmedi
3130 yj=c(2,j)+0.5D0*dyj-ymedi
3131 zj=c(3,j)+0.5D0*dzj-zmedi
3132 rij=xj*xj+yj*yj+zj*zj
3138 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3139 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3140 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3141 fac=cosa-3.0D0*cosb*cosg
3143 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3144 if (j.eq.i+2) ev1=scal_el*ev1
3149 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3152 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3153 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3156 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3157 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3158 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3159 cd & xmedi,ymedi,zmedi,xj,yj,zj
3161 if (energy_dec) then
3162 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3163 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3167 C Calculate contributions to the Cartesian gradient.
3170 facvdw=-6*rrmij*(ev1+evdwij)
3171 facel=-3*rrmij*(el1+eesij)
3177 * Radial derivatives. First process both termini of the fragment (i,j)
3183 c ghalf=0.5D0*ggg(k)
3184 c gelc(k,i)=gelc(k,i)+ghalf
3185 c gelc(k,j)=gelc(k,j)+ghalf
3187 c 9/28/08 AL Gradient compotents will be summed only at the end
3189 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3190 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3193 * Loop over residues i+1 thru j-1.
3197 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3204 c ghalf=0.5D0*ggg(k)
3205 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3206 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3208 c 9/28/08 AL Gradient compotents will be summed only at the end
3210 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3211 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3214 * Loop over residues i+1 thru j-1.
3218 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3225 fac=-3*rrmij*(facvdw+facvdw+facel)
3230 * Radial derivatives. First process both termini of the fragment (i,j)
3236 c ghalf=0.5D0*ggg(k)
3237 c gelc(k,i)=gelc(k,i)+ghalf
3238 c gelc(k,j)=gelc(k,j)+ghalf
3240 c 9/28/08 AL Gradient compotents will be summed only at the end
3242 gelc_long(k,j)=gelc(k,j)+ggg(k)
3243 gelc_long(k,i)=gelc(k,i)-ggg(k)
3246 * Loop over residues i+1 thru j-1.
3250 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3253 c 9/28/08 AL Gradient compotents will be summed only at the end
3258 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3259 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3265 ecosa=2.0D0*fac3*fac1+fac4
3268 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3269 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3271 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3272 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3274 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3275 cd & (dcosg(k),k=1,3)
3277 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3280 c ghalf=0.5D0*ggg(k)
3281 c gelc(k,i)=gelc(k,i)+ghalf
3282 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3283 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3284 c gelc(k,j)=gelc(k,j)+ghalf
3285 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3286 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3290 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3295 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3296 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3298 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3299 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3300 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3301 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3303 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3304 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3305 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3307 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3308 C energy of a peptide unit is assumed in the form of a second-order
3309 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3310 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3311 C are computed for EVERY pair of non-contiguous peptide groups.
3313 if (j.lt.nres-1) then
3324 muij(kkk)=mu(k,i)*mu(l,j)
3327 cd write (iout,*) 'EELEC: i',i,' j',j
3328 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3329 cd write(iout,*) 'muij',muij
3330 ury=scalar(uy(1,i),erij)
3331 urz=scalar(uz(1,i),erij)
3332 vry=scalar(uy(1,j),erij)
3333 vrz=scalar(uz(1,j),erij)
3334 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3335 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3336 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3337 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3338 fac=dsqrt(-ael6i)*r3ij
3343 cd write (iout,'(4i5,4f10.5)')
3344 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3345 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3346 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3347 cd & uy(:,j),uz(:,j)
3348 cd write (iout,'(4f10.5)')
3349 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3350 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3351 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3352 cd write (iout,'(9f10.5/)')
3353 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3354 C Derivatives of the elements of A in virtual-bond vectors
3355 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3357 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3358 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3359 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3360 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3361 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3362 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3363 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3364 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3365 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3366 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3367 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3368 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3370 C Compute radial contributions to the gradient
3388 C Add the contributions coming from er
3391 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3392 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3393 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3394 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3397 C Derivatives in DC(i)
3398 cgrad ghalf1=0.5d0*agg(k,1)
3399 cgrad ghalf2=0.5d0*agg(k,2)
3400 cgrad ghalf3=0.5d0*agg(k,3)
3401 cgrad ghalf4=0.5d0*agg(k,4)
3402 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3403 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3404 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3405 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3406 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3407 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3408 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3409 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3410 C Derivatives in DC(i+1)
3411 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3412 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3413 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3414 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3415 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3416 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3417 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3418 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3419 C Derivatives in DC(j)
3420 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3421 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3422 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3423 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3424 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3425 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3426 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3427 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3428 C Derivatives in DC(j+1) or DC(nres-1)
3429 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3430 & -3.0d0*vryg(k,3)*ury)
3431 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3432 & -3.0d0*vrzg(k,3)*ury)
3433 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3434 & -3.0d0*vryg(k,3)*urz)
3435 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3436 & -3.0d0*vrzg(k,3)*urz)
3437 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3439 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3452 aggi(k,l)=-aggi(k,l)
3453 aggi1(k,l)=-aggi1(k,l)
3454 aggj(k,l)=-aggj(k,l)
3455 aggj1(k,l)=-aggj1(k,l)
3458 if (j.lt.nres-1) then
3464 aggi(k,l)=-aggi(k,l)
3465 aggi1(k,l)=-aggi1(k,l)
3466 aggj(k,l)=-aggj(k,l)
3467 aggj1(k,l)=-aggj1(k,l)
3478 aggi(k,l)=-aggi(k,l)
3479 aggi1(k,l)=-aggi1(k,l)
3480 aggj(k,l)=-aggj(k,l)
3481 aggj1(k,l)=-aggj1(k,l)
3486 IF (wel_loc.gt.0.0d0) THEN
3487 C Contribution to the local-electrostatic energy coming from the i-j pair
3488 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3490 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3492 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3493 & 'eelloc',i,j,eel_loc_ij
3495 eel_loc=eel_loc+eel_loc_ij
3496 C Partial derivatives in virtual-bond dihedral angles gamma
3498 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3499 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3500 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3501 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3502 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3503 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3504 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3506 ggg(l)=agg(l,1)*muij(1)+
3507 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3508 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3509 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3510 cgrad ghalf=0.5d0*ggg(l)
3511 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3512 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3516 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3519 C Remaining derivatives of eello
3521 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3522 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3523 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3524 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3525 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3526 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3527 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3528 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3531 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3532 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3533 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3534 & .and. num_conti.le.maxconts) then
3535 c write (iout,*) i,j," entered corr"
3537 C Calculate the contact function. The ith column of the array JCONT will
3538 C contain the numbers of atoms that make contacts with the atom I (of numbers
3539 C greater than I). The arrays FACONT and GACONT will contain the values of
3540 C the contact function and its derivative.
3541 c r0ij=1.02D0*rpp(iteli,itelj)
3542 c r0ij=1.11D0*rpp(iteli,itelj)
3543 r0ij=2.20D0*rpp(iteli,itelj)
3544 c r0ij=1.55D0*rpp(iteli,itelj)
3545 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3546 if (fcont.gt.0.0D0) then
3547 num_conti=num_conti+1
3548 if (num_conti.gt.maxconts) then
3549 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3550 & ' will skip next contacts for this conf.'
3552 jcont_hb(num_conti,i)=j
3553 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3554 cd & " jcont_hb",jcont_hb(num_conti,i)
3555 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3556 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3557 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3559 d_cont(num_conti,i)=rij
3560 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3561 C --- Electrostatic-interaction matrix ---
3562 a_chuj(1,1,num_conti,i)=a22
3563 a_chuj(1,2,num_conti,i)=a23
3564 a_chuj(2,1,num_conti,i)=a32
3565 a_chuj(2,2,num_conti,i)=a33
3566 C --- Gradient of rij
3568 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3575 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3576 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3577 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3578 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3579 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3584 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3585 C Calculate contact energies
3587 wij=cosa-3.0D0*cosb*cosg
3590 c fac3=dsqrt(-ael6i)/r0ij**3
3591 fac3=dsqrt(-ael6i)*r3ij
3592 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3593 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3594 if (ees0tmp.gt.0) then
3595 ees0pij=dsqrt(ees0tmp)
3599 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3600 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3601 if (ees0tmp.gt.0) then
3602 ees0mij=dsqrt(ees0tmp)
3607 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3608 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3609 C Diagnostics. Comment out or remove after debugging!
3610 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3611 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3612 c ees0m(num_conti,i)=0.0D0
3614 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3615 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3616 C Angular derivatives of the contact function
3617 ees0pij1=fac3/ees0pij
3618 ees0mij1=fac3/ees0mij
3619 fac3p=-3.0D0*fac3*rrmij
3620 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3621 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3623 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3624 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3625 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3626 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3627 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3628 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3629 ecosap=ecosa1+ecosa2
3630 ecosbp=ecosb1+ecosb2
3631 ecosgp=ecosg1+ecosg2
3632 ecosam=ecosa1-ecosa2
3633 ecosbm=ecosb1-ecosb2
3634 ecosgm=ecosg1-ecosg2
3643 facont_hb(num_conti,i)=fcont
3644 fprimcont=fprimcont/rij
3645 cd facont_hb(num_conti,i)=1.0D0
3646 C Following line is for diagnostics.
3649 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3650 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3653 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3654 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3656 gggp(1)=gggp(1)+ees0pijp*xj
3657 gggp(2)=gggp(2)+ees0pijp*yj
3658 gggp(3)=gggp(3)+ees0pijp*zj
3659 gggm(1)=gggm(1)+ees0mijp*xj
3660 gggm(2)=gggm(2)+ees0mijp*yj
3661 gggm(3)=gggm(3)+ees0mijp*zj
3662 C Derivatives due to the contact function
3663 gacont_hbr(1,num_conti,i)=fprimcont*xj
3664 gacont_hbr(2,num_conti,i)=fprimcont*yj
3665 gacont_hbr(3,num_conti,i)=fprimcont*zj
3668 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3669 c following the change of gradient-summation algorithm.
3671 cgrad ghalfp=0.5D0*gggp(k)
3672 cgrad ghalfm=0.5D0*gggm(k)
3673 gacontp_hb1(k,num_conti,i)=!ghalfp
3674 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3675 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3676 gacontp_hb2(k,num_conti,i)=!ghalfp
3677 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3678 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3679 gacontp_hb3(k,num_conti,i)=gggp(k)
3680 gacontm_hb1(k,num_conti,i)=!ghalfm
3681 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3682 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3683 gacontm_hb2(k,num_conti,i)=!ghalfm
3684 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3685 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3686 gacontm_hb3(k,num_conti,i)=gggm(k)
3688 C Diagnostics. Comment out or remove after debugging!
3690 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3691 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3692 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3693 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3694 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3695 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3698 endif ! num_conti.le.maxconts
3701 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3704 ghalf=0.5d0*agg(l,k)
3705 aggi(l,k)=aggi(l,k)+ghalf
3706 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3707 aggj(l,k)=aggj(l,k)+ghalf
3710 if (j.eq.nres-1 .and. i.lt.j-2) then
3713 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3718 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3721 C-----------------------------------------------------------------------------
3722 subroutine eturn3(i,eello_turn3)
3723 C Third- and fourth-order contributions from turns
3724 implicit real*8 (a-h,o-z)
3725 include 'DIMENSIONS'
3726 include 'COMMON.IOUNITS'
3727 include 'COMMON.GEO'
3728 include 'COMMON.VAR'
3729 include 'COMMON.LOCAL'
3730 include 'COMMON.CHAIN'
3731 include 'COMMON.DERIV'
3732 include 'COMMON.INTERACT'
3733 include 'COMMON.CONTACTS'
3734 include 'COMMON.TORSION'
3735 include 'COMMON.VECTORS'
3736 include 'COMMON.FFIELD'
3737 include 'COMMON.CONTROL'
3739 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3740 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3741 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3742 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3743 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3744 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3745 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3748 c write (iout,*) "eturn3",i,j,j1,j2
3753 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3755 C Third-order contributions
3762 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3763 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3764 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3765 call transpose2(auxmat(1,1),auxmat1(1,1))
3766 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3767 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3768 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3769 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3770 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3771 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3772 cd & ' eello_turn3_num',4*eello_turn3_num
3773 C Derivatives in gamma(i)
3774 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3775 call transpose2(auxmat2(1,1),auxmat3(1,1))
3776 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3777 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3778 C Derivatives in gamma(i+1)
3779 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3780 call transpose2(auxmat2(1,1),auxmat3(1,1))
3781 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3782 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3783 & +0.5d0*(pizda(1,1)+pizda(2,2))
3784 C Cartesian derivatives
3786 c ghalf1=0.5d0*agg(l,1)
3787 c ghalf2=0.5d0*agg(l,2)
3788 c ghalf3=0.5d0*agg(l,3)
3789 c ghalf4=0.5d0*agg(l,4)
3790 a_temp(1,1)=aggi(l,1)!+ghalf1
3791 a_temp(1,2)=aggi(l,2)!+ghalf2
3792 a_temp(2,1)=aggi(l,3)!+ghalf3
3793 a_temp(2,2)=aggi(l,4)!+ghalf4
3794 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3795 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3796 & +0.5d0*(pizda(1,1)+pizda(2,2))
3797 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3798 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3799 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3800 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3801 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3802 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3803 & +0.5d0*(pizda(1,1)+pizda(2,2))
3804 a_temp(1,1)=aggj(l,1)!+ghalf1
3805 a_temp(1,2)=aggj(l,2)!+ghalf2
3806 a_temp(2,1)=aggj(l,3)!+ghalf3
3807 a_temp(2,2)=aggj(l,4)!+ghalf4
3808 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3809 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3810 & +0.5d0*(pizda(1,1)+pizda(2,2))
3811 a_temp(1,1)=aggj1(l,1)
3812 a_temp(1,2)=aggj1(l,2)
3813 a_temp(2,1)=aggj1(l,3)
3814 a_temp(2,2)=aggj1(l,4)
3815 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3816 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3817 & +0.5d0*(pizda(1,1)+pizda(2,2))
3821 C-------------------------------------------------------------------------------
3822 subroutine eturn4(i,eello_turn4)
3823 C Third- and fourth-order contributions from turns
3824 implicit real*8 (a-h,o-z)
3825 include 'DIMENSIONS'
3826 include 'COMMON.IOUNITS'
3827 include 'COMMON.GEO'
3828 include 'COMMON.VAR'
3829 include 'COMMON.LOCAL'
3830 include 'COMMON.CHAIN'
3831 include 'COMMON.DERIV'
3832 include 'COMMON.INTERACT'
3833 include 'COMMON.CONTACTS'
3834 include 'COMMON.TORSION'
3835 include 'COMMON.VECTORS'
3836 include 'COMMON.FFIELD'
3837 include 'COMMON.CONTROL'
3839 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3840 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3841 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3842 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3843 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3844 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3845 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3848 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3850 C Fourth-order contributions
3858 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3859 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3860 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3865 iti1=itortyp(itype(i+1))
3866 iti2=itortyp(itype(i+2))
3867 iti3=itortyp(itype(i+3))
3868 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3869 call transpose2(EUg(1,1,i+1),e1t(1,1))
3870 call transpose2(Eug(1,1,i+2),e2t(1,1))
3871 call transpose2(Eug(1,1,i+3),e3t(1,1))
3872 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3873 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3874 s1=scalar2(b1(1,iti2),auxvec(1))
3875 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3876 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3877 s2=scalar2(b1(1,iti1),auxvec(1))
3878 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3879 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3880 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3881 eello_turn4=eello_turn4-(s1+s2+s3)
3882 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3883 & 'eturn4',i,j,-(s1+s2+s3)
3884 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3885 cd & ' eello_turn4_num',8*eello_turn4_num
3886 C Derivatives in gamma(i)
3887 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
3888 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
3889 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
3890 s1=scalar2(b1(1,iti2),auxvec(1))
3891 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
3892 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3893 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
3894 C Derivatives in gamma(i+1)
3895 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
3896 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
3897 s2=scalar2(b1(1,iti1),auxvec(1))
3898 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
3899 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
3900 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3901 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
3902 C Derivatives in gamma(i+2)
3903 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
3904 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
3905 s1=scalar2(b1(1,iti2),auxvec(1))
3906 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
3907 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
3908 s2=scalar2(b1(1,iti1),auxvec(1))
3909 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
3910 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
3911 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3912 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
3913 C Cartesian derivatives
3914 C Derivatives of this turn contributions in DC(i+2)
3915 if (j.lt.nres-1) then
3917 a_temp(1,1)=agg(l,1)
3918 a_temp(1,2)=agg(l,2)
3919 a_temp(2,1)=agg(l,3)
3920 a_temp(2,2)=agg(l,4)
3921 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3922 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3923 s1=scalar2(b1(1,iti2),auxvec(1))
3924 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3925 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3926 s2=scalar2(b1(1,iti1),auxvec(1))
3927 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3928 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3929 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3931 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
3934 C Remaining derivatives of this turn contribution
3936 a_temp(1,1)=aggi(l,1)
3937 a_temp(1,2)=aggi(l,2)
3938 a_temp(2,1)=aggi(l,3)
3939 a_temp(2,2)=aggi(l,4)
3940 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3941 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3942 s1=scalar2(b1(1,iti2),auxvec(1))
3943 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3944 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3945 s2=scalar2(b1(1,iti1),auxvec(1))
3946 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3947 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3948 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3949 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
3950 a_temp(1,1)=aggi1(l,1)
3951 a_temp(1,2)=aggi1(l,2)
3952 a_temp(2,1)=aggi1(l,3)
3953 a_temp(2,2)=aggi1(l,4)
3954 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3955 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3956 s1=scalar2(b1(1,iti2),auxvec(1))
3957 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3958 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3959 s2=scalar2(b1(1,iti1),auxvec(1))
3960 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3961 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3962 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3963 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
3964 a_temp(1,1)=aggj(l,1)
3965 a_temp(1,2)=aggj(l,2)
3966 a_temp(2,1)=aggj(l,3)
3967 a_temp(2,2)=aggj(l,4)
3968 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3969 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3970 s1=scalar2(b1(1,iti2),auxvec(1))
3971 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3972 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3973 s2=scalar2(b1(1,iti1),auxvec(1))
3974 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3975 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3976 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3977 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
3978 a_temp(1,1)=aggj1(l,1)
3979 a_temp(1,2)=aggj1(l,2)
3980 a_temp(2,1)=aggj1(l,3)
3981 a_temp(2,2)=aggj1(l,4)
3982 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3983 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3984 s1=scalar2(b1(1,iti2),auxvec(1))
3985 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3986 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3987 s2=scalar2(b1(1,iti1),auxvec(1))
3988 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3989 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3990 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3991 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
3992 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
3996 C-----------------------------------------------------------------------------
3997 subroutine vecpr(u,v,w)
3998 implicit real*8(a-h,o-z)
3999 dimension u(3),v(3),w(3)
4000 w(1)=u(2)*v(3)-u(3)*v(2)
4001 w(2)=-u(1)*v(3)+u(3)*v(1)
4002 w(3)=u(1)*v(2)-u(2)*v(1)
4005 C-----------------------------------------------------------------------------
4006 subroutine unormderiv(u,ugrad,unorm,ungrad)
4007 C This subroutine computes the derivatives of a normalized vector u, given
4008 C the derivatives computed without normalization conditions, ugrad. Returns
4011 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4012 double precision vec(3)
4013 double precision scalar
4015 c write (2,*) 'ugrad',ugrad
4018 vec(i)=scalar(ugrad(1,i),u(1))
4020 c write (2,*) 'vec',vec
4023 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4026 c write (2,*) 'ungrad',ungrad
4029 C-----------------------------------------------------------------------------
4030 subroutine escp_soft_sphere(evdw2,evdw2_14)
4032 C This subroutine calculates the excluded-volume interaction energy between
4033 C peptide-group centers and side chains and its gradient in virtual-bond and
4034 C side-chain vectors.
4036 implicit real*8 (a-h,o-z)
4037 include 'DIMENSIONS'
4038 include 'COMMON.GEO'
4039 include 'COMMON.VAR'
4040 include 'COMMON.LOCAL'
4041 include 'COMMON.CHAIN'
4042 include 'COMMON.DERIV'
4043 include 'COMMON.INTERACT'
4044 include 'COMMON.FFIELD'
4045 include 'COMMON.IOUNITS'
4046 include 'COMMON.CONTROL'
4051 cd print '(a)','Enter ESCP'
4052 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4053 do i=iatscp_s,iatscp_e
4055 xi=0.5D0*(c(1,i)+c(1,i+1))
4056 yi=0.5D0*(c(2,i)+c(2,i+1))
4057 zi=0.5D0*(c(3,i)+c(3,i+1))
4059 do iint=1,nscp_gr(i)
4061 do j=iscpstart(i,iint),iscpend(i,iint)
4062 itypj=iabs(itype(j))
4063 C Uncomment following three lines for SC-p interactions
4067 C Uncomment following three lines for Ca-p interactions
4071 rij=xj*xj+yj*yj+zj*zj
4074 if (rij.lt.r0ijsq) then
4075 evdwij=0.25d0*(rij-r0ijsq)**2
4083 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4088 cgrad if (j.lt.i) then
4089 cd write (iout,*) 'j<i'
4090 C Uncomment following three lines for SC-p interactions
4092 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4095 cd write (iout,*) 'j>i'
4097 cgrad ggg(k)=-ggg(k)
4098 C Uncomment following line for SC-p interactions
4099 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4103 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4105 cgrad kstart=min0(i+1,j)
4106 cgrad kend=max0(i-1,j-1)
4107 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4108 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4109 cgrad do k=kstart,kend
4111 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4115 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4116 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4124 C-----------------------------------------------------------------------------
4125 subroutine escp(evdw2,evdw2_14)
4127 C This subroutine calculates the excluded-volume interaction energy between
4128 C peptide-group centers and side chains and its gradient in virtual-bond and
4129 C side-chain vectors.
4131 implicit real*8 (a-h,o-z)
4132 include 'DIMENSIONS'
4133 include 'COMMON.GEO'
4134 include 'COMMON.VAR'
4135 include 'COMMON.LOCAL'
4136 include 'COMMON.CHAIN'
4137 include 'COMMON.DERIV'
4138 include 'COMMON.INTERACT'
4139 include 'COMMON.FFIELD'
4140 include 'COMMON.IOUNITS'
4141 include 'COMMON.CONTROL'
4145 cd print '(a)','Enter ESCP'
4146 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4147 do i=iatscp_s,iatscp_e
4149 xi=0.5D0*(c(1,i)+c(1,i+1))
4150 yi=0.5D0*(c(2,i)+c(2,i+1))
4151 zi=0.5D0*(c(3,i)+c(3,i+1))
4153 do iint=1,nscp_gr(i)
4155 do j=iscpstart(i,iint),iscpend(i,iint)
4156 itypj=iabs(itype(j))
4157 C Uncomment following three lines for SC-p interactions
4161 C Uncomment following three lines for Ca-p interactions
4165 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4167 e1=fac*fac*aad(itypj,iteli)
4168 e2=fac*bad(itypj,iteli)
4169 if (iabs(j-i) .le. 2) then
4172 evdw2_14=evdw2_14+e1+e2
4176 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4177 & 'evdw2',i,j,evdwij
4179 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4181 fac=-(evdwij+e1)*rrij
4185 cgrad if (j.lt.i) then
4186 cd write (iout,*) 'j<i'
4187 C Uncomment following three lines for SC-p interactions
4189 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4192 cd write (iout,*) 'j>i'
4194 cgrad ggg(k)=-ggg(k)
4195 C Uncomment following line for SC-p interactions
4196 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4197 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4201 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4203 cgrad kstart=min0(i+1,j)
4204 cgrad kend=max0(i-1,j-1)
4205 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4206 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4207 cgrad do k=kstart,kend
4209 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4213 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4214 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4222 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4223 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4224 gradx_scp(j,i)=expon*gradx_scp(j,i)
4227 C******************************************************************************
4231 C To save time the factor EXPON has been extracted from ALL components
4232 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4235 C******************************************************************************
4238 C--------------------------------------------------------------------------
4239 subroutine edis(ehpb)
4241 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4243 implicit real*8 (a-h,o-z)
4244 include 'DIMENSIONS'
4245 include 'COMMON.SBRIDGE'
4246 include 'COMMON.CHAIN'
4247 include 'COMMON.DERIV'
4248 include 'COMMON.VAR'
4249 include 'COMMON.INTERACT'
4250 include 'COMMON.IOUNITS'
4253 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4254 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4255 if (link_end.eq.0) return
4256 do i=link_start,link_end
4257 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4258 C CA-CA distance used in regularization of structure.
4261 C iii and jjj point to the residues for which the distance is assigned.
4262 if (ii.gt.nres) then
4269 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4270 c & dhpb(i),dhpb1(i),forcon(i)
4271 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4272 C distance and angle dependent SS bond potential.
4273 if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. iabs(itype(jjj
4275 call ssbond_ene(iii,jjj,eij)
4277 cd write (iout,*) "eij",eij
4278 else if (ii.gt.nres .and. jj.gt.nres) then
4279 c Restraints from contact prediction
4281 if (dhpb1(i).gt.0.0d0) then
4282 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4283 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4284 c write (iout,*) "beta nmr",
4285 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4289 C Get the force constant corresponding to this distance.
4291 C Calculate the contribution to energy.
4292 ehpb=ehpb+waga*rdis*rdis
4293 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4295 C Evaluate gradient.
4300 ggg(j)=fac*(c(j,jj)-c(j,ii))
4303 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4304 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4307 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4308 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4311 C Calculate the distance between the two points and its difference from the
4314 if (dhpb1(i).gt.0.0d0) then
4315 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4316 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4317 c write (iout,*) "alph nmr",
4318 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4321 C Get the force constant corresponding to this distance.
4323 C Calculate the contribution to energy.
4324 ehpb=ehpb+waga*rdis*rdis
4325 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4327 C Evaluate gradient.
4331 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4332 cd & ' waga=',waga,' fac=',fac
4334 ggg(j)=fac*(c(j,jj)-c(j,ii))
4336 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4337 C If this is a SC-SC distance, we need to calculate the contributions to the
4338 C Cartesian gradient in the SC vectors (ghpbx).
4341 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4342 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4345 cgrad do j=iii,jjj-1
4347 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4351 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4352 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4359 C--------------------------------------------------------------------------
4360 subroutine ssbond_ene(i,j,eij)
4362 C Calculate the distance and angle dependent SS-bond potential energy
4363 C using a free-energy function derived based on RHF/6-31G** ab initio
4364 C calculations of diethyl disulfide.
4366 C A. Liwo and U. Kozlowska, 11/24/03
4368 implicit real*8 (a-h,o-z)
4369 include 'DIMENSIONS'
4370 include 'COMMON.SBRIDGE'
4371 include 'COMMON.CHAIN'
4372 include 'COMMON.DERIV'
4373 include 'COMMON.LOCAL'
4374 include 'COMMON.INTERACT'
4375 include 'COMMON.VAR'
4376 include 'COMMON.IOUNITS'
4377 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4378 itypi=iabs(itype(i))
4382 dxi=dc_norm(1,nres+i)
4383 dyi=dc_norm(2,nres+i)
4384 dzi=dc_norm(3,nres+i)
4385 c dsci_inv=dsc_inv(itypi)
4386 dsci_inv=vbld_inv(nres+i)
4387 itypj=iabs(itype(j))
4388 c dscj_inv=dsc_inv(itypj)
4389 dscj_inv=vbld_inv(nres+j)
4393 dxj=dc_norm(1,nres+j)
4394 dyj=dc_norm(2,nres+j)
4395 dzj=dc_norm(3,nres+j)
4396 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4401 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4402 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4403 om12=dxi*dxj+dyi*dyj+dzi*dzj
4405 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4406 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4412 deltat12=om2-om1+2.0d0
4414 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4415 & +akct*deltad*deltat12
4416 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4417 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4418 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4419 c & " deltat12",deltat12," eij",eij
4420 ed=2*akcm*deltad+akct*deltat12
4422 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4423 eom1=-2*akth*deltat1-pom1-om2*pom2
4424 eom2= 2*akth*deltat2+pom1-om1*pom2
4427 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4428 ghpbx(k,i)=ghpbx(k,i)-ggk
4429 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4430 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4431 ghpbx(k,j)=ghpbx(k,j)+ggk
4432 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4433 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4434 ghpbc(k,i)=ghpbc(k,i)-ggk
4435 ghpbc(k,j)=ghpbc(k,j)+ggk
4438 C Calculate the components of the gradient in DC and X
4442 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4447 C--------------------------------------------------------------------------
4448 subroutine ebond(estr)
4450 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4452 implicit real*8 (a-h,o-z)
4453 include 'DIMENSIONS'
4454 include 'COMMON.LOCAL'
4455 include 'COMMON.GEO'
4456 include 'COMMON.INTERACT'
4457 include 'COMMON.DERIV'
4458 include 'COMMON.VAR'
4459 include 'COMMON.CHAIN'
4460 include 'COMMON.IOUNITS'
4461 include 'COMMON.NAMES'
4462 include 'COMMON.FFIELD'
4463 include 'COMMON.CONTROL'
4464 include 'COMMON.SETUP'
4465 double precision u(3),ud(3)
4467 do i=ibondp_start,ibondp_end
4468 diff = vbld(i)-vbldp0
4469 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4472 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4474 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4478 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4480 do i=ibond_start,ibond_end
4485 diff=vbld(i+nres)-vbldsc0(1,iti)
4486 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4487 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4488 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4490 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4494 diff=vbld(i+nres)-vbldsc0(j,iti)
4495 ud(j)=aksc(j,iti)*diff
4496 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4510 uprod2=uprod2*u(k)*u(k)
4514 usumsqder=usumsqder+ud(j)*uprod2
4516 estr=estr+uprod/usum
4518 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4526 C--------------------------------------------------------------------------
4527 subroutine ebend(etheta)
4529 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4530 C angles gamma and its derivatives in consecutive thetas and gammas.
4532 implicit real*8 (a-h,o-z)
4533 include 'DIMENSIONS'
4534 include 'COMMON.LOCAL'
4535 include 'COMMON.GEO'
4536 include 'COMMON.INTERACT'
4537 include 'COMMON.DERIV'
4538 include 'COMMON.VAR'
4539 include 'COMMON.CHAIN'
4540 include 'COMMON.IOUNITS'
4541 include 'COMMON.NAMES'
4542 include 'COMMON.FFIELD'
4543 include 'COMMON.CONTROL'
4544 common /calcthet/ term1,term2,termm,diffak,ratak,
4545 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4546 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4547 double precision y(2),z(2)
4549 c time11=dexp(-2*time)
4552 c write (*,'(a,i2)') 'EBEND ICG=',icg
4553 do i=ithet_start,ithet_end
4554 C Zero the energy function and its derivative at 0 or pi.
4555 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4560 if (phii.ne.phii) phii=150.0
4573 if (phii1.ne.phii1) phii1=150.0
4585 C Calculate the "mean" value of theta from the part of the distribution
4586 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4587 C In following comments this theta will be referred to as t_c.
4588 thet_pred_mean=0.0d0
4592 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4594 dthett=thet_pred_mean*ssd
4595 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4596 C Derivatives of the "mean" values in gamma1 and gamma2.
4597 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4598 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4599 if (theta(i).gt.pi-delta) then
4600 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4602 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4603 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4604 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4606 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4608 else if (theta(i).lt.delta) then
4609 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4610 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4611 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4613 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4614 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4617 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4620 etheta=etheta+ethetai
4621 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4623 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4624 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4625 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
4627 C Ufff.... We've done all this!!!
4630 C---------------------------------------------------------------------------
4631 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4633 implicit real*8 (a-h,o-z)
4634 include 'DIMENSIONS'
4635 include 'COMMON.LOCAL'
4636 include 'COMMON.IOUNITS'
4637 common /calcthet/ term1,term2,termm,diffak,ratak,
4638 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4639 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4640 C Calculate the contributions to both Gaussian lobes.
4641 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4642 C The "polynomial part" of the "standard deviation" of this part of
4646 sig=sig*thet_pred_mean+polthet(j,it)
4648 C Derivative of the "interior part" of the "standard deviation of the"
4649 C gamma-dependent Gaussian lobe in t_c.
4650 sigtc=3*polthet(3,it)
4652 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4655 C Set the parameters of both Gaussian lobes of the distribution.
4656 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4657 fac=sig*sig+sigc0(it)
4660 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4661 sigsqtc=-4.0D0*sigcsq*sigtc
4662 c print *,i,sig,sigtc,sigsqtc
4663 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4664 sigtc=-sigtc/(fac*fac)
4665 C Following variable is sigma(t_c)**(-2)
4666 sigcsq=sigcsq*sigcsq
4668 sig0inv=1.0D0/sig0i**2
4669 delthec=thetai-thet_pred_mean
4670 delthe0=thetai-theta0i
4671 term1=-0.5D0*sigcsq*delthec*delthec
4672 term2=-0.5D0*sig0inv*delthe0*delthe0
4673 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4674 C NaNs in taking the logarithm. We extract the largest exponent which is added
4675 C to the energy (this being the log of the distribution) at the end of energy
4676 C term evaluation for this virtual-bond angle.
4677 if (term1.gt.term2) then
4679 term2=dexp(term2-termm)
4683 term1=dexp(term1-termm)
4686 C The ratio between the gamma-independent and gamma-dependent lobes of
4687 C the distribution is a Gaussian function of thet_pred_mean too.
4688 diffak=gthet(2,it)-thet_pred_mean
4689 ratak=diffak/gthet(3,it)**2
4690 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4691 C Let's differentiate it in thet_pred_mean NOW.
4693 C Now put together the distribution terms to make complete distribution.
4694 termexp=term1+ak*term2
4695 termpre=sigc+ak*sig0i
4696 C Contribution of the bending energy from this theta is just the -log of
4697 C the sum of the contributions from the two lobes and the pre-exponential
4698 C factor. Simple enough, isn't it?
4699 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4700 C NOW the derivatives!!!
4701 C 6/6/97 Take into account the deformation.
4702 E_theta=(delthec*sigcsq*term1
4703 & +ak*delthe0*sig0inv*term2)/termexp
4704 E_tc=((sigtc+aktc*sig0i)/termpre
4705 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4706 & aktc*term2)/termexp)
4709 c-----------------------------------------------------------------------------
4710 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4711 implicit real*8 (a-h,o-z)
4712 include 'DIMENSIONS'
4713 include 'COMMON.LOCAL'
4714 include 'COMMON.IOUNITS'
4715 common /calcthet/ term1,term2,termm,diffak,ratak,
4716 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4717 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4718 delthec=thetai-thet_pred_mean
4719 delthe0=thetai-theta0i
4720 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4721 t3 = thetai-thet_pred_mean
4725 t14 = t12+t6*sigsqtc
4727 t21 = thetai-theta0i
4733 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4734 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4735 & *(-t12*t9-ak*sig0inv*t27)
4739 C--------------------------------------------------------------------------
4740 subroutine ebend(etheta)
4742 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4743 C angles gamma and its derivatives in consecutive thetas and gammas.
4744 C ab initio-derived potentials from
4745 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4747 implicit real*8 (a-h,o-z)
4748 include 'DIMENSIONS'
4749 include 'COMMON.LOCAL'
4750 include 'COMMON.GEO'
4751 include 'COMMON.INTERACT'
4752 include 'COMMON.DERIV'
4753 include 'COMMON.VAR'
4754 include 'COMMON.CHAIN'
4755 include 'COMMON.IOUNITS'
4756 include 'COMMON.NAMES'
4757 include 'COMMON.FFIELD'
4758 include 'COMMON.CONTROL'
4759 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4760 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4761 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4762 & sinph1ph2(maxdouble,maxdouble)
4763 logical lprn /.false./, lprn1 /.false./
4765 do i=ithet_start,ithet_end
4769 theti2=0.5d0*theta(i)
4770 ityp2=ithetyp(iabs(itype(i-1)))
4772 coskt(k)=dcos(k*theti2)
4773 sinkt(k)=dsin(k*theti2)
4778 if (phii.ne.phii) phii=150.0
4782 ityp1=ithetyp(iabs(itype(i-2)))
4784 cosph1(k)=dcos(k*phii)
4785 sinph1(k)=dsin(k*phii)
4798 if (phii1.ne.phii1) phii1=150.0
4803 ityp3=ithetyp(iabs(itype(i)))
4805 cosph2(k)=dcos(k*phii1)
4806 sinph2(k)=dsin(k*phii1)
4816 ethetai=aa0thet(ityp1,ityp2,ityp3)
4819 ccl=cosph1(l)*cosph2(k-l)
4820 ssl=sinph1(l)*sinph2(k-l)
4821 scl=sinph1(l)*cosph2(k-l)
4822 csl=cosph1(l)*sinph2(k-l)
4823 cosph1ph2(l,k)=ccl-ssl
4824 cosph1ph2(k,l)=ccl+ssl
4825 sinph1ph2(l,k)=scl+csl
4826 sinph1ph2(k,l)=scl-csl
4830 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4831 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4832 write (iout,*) "coskt and sinkt"
4834 write (iout,*) k,coskt(k),sinkt(k)
4838 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4839 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4842 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4843 & " ethetai",ethetai
4846 write (iout,*) "cosph and sinph"
4848 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4850 write (iout,*) "cosph1ph2 and sinph2ph2"
4853 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4854 & sinph1ph2(l,k),sinph1ph2(k,l)
4857 write(iout,*) "ethetai",ethetai
4861 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4862 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4863 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4864 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4865 ethetai=ethetai+sinkt(m)*aux
4866 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4867 dephii=dephii+k*sinkt(m)*(
4868 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4869 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4870 dephii1=dephii1+k*sinkt(m)*(
4871 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4872 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4874 & write (iout,*) "m",m," k",k," bbthet",
4875 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4876 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4877 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4878 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4882 & write(iout,*) "ethetai",ethetai
4886 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4887 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4888 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4889 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4890 ethetai=ethetai+sinkt(m)*aux
4891 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4892 dephii=dephii+l*sinkt(m)*(
4893 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4894 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4895 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4896 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4897 dephii1=dephii1+(k-l)*sinkt(m)*(
4898 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4899 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4900 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
4901 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4903 write (iout,*) "m",m," k",k," l",l," ffthet",
4904 & ffthet(l,k,m,ityp1,ityp2,ityp3),
4905 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4906 & ggthet(l,k,m,ityp1,ityp2,ityp3),
4907 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4908 write (iout,*) cosph1ph2(l,k)*sinkt(m),
4909 & cosph1ph2(k,l)*sinkt(m),
4910 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4916 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4917 & i,theta(i)*rad2deg,phii*rad2deg,
4918 & phii1*rad2deg,ethetai
4919 etheta=etheta+ethetai
4920 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4921 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4922 gloc(nphi+i-2,icg)=wang*dethetai
4928 c-----------------------------------------------------------------------------
4929 subroutine esc(escloc)
4930 C Calculate the local energy of a side chain and its derivatives in the
4931 C corresponding virtual-bond valence angles THETA and the spherical angles
4933 implicit real*8 (a-h,o-z)
4934 include 'DIMENSIONS'
4935 include 'COMMON.GEO'
4936 include 'COMMON.LOCAL'
4937 include 'COMMON.VAR'
4938 include 'COMMON.INTERACT'
4939 include 'COMMON.DERIV'
4940 include 'COMMON.CHAIN'
4941 include 'COMMON.IOUNITS'
4942 include 'COMMON.NAMES'
4943 include 'COMMON.FFIELD'
4944 include 'COMMON.CONTROL'
4945 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4946 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4947 common /sccalc/ time11,time12,time112,theti,it,nlobit
4950 c write (iout,'(a)') 'ESC'
4951 do i=loc_start,loc_end
4953 if (it.eq.10) goto 1
4954 nlobit=nlob(iabs(it))
4955 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4956 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4957 theti=theta(i+1)-pipol
4962 if (x(2).gt.pi-delta) then
4966 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4968 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4969 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4971 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4972 & ddersc0(1),dersc(1))
4973 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4974 & ddersc0(3),dersc(3))
4976 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4978 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4979 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4980 & dersc0(2),esclocbi,dersc02)
4981 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4983 call splinthet(x(2),0.5d0*delta,ss,ssd)
4988 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4990 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4991 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
4993 escloci=ss*escloci+(1.0d0-ss)*esclocbi
4995 c write (iout,*) escloci
4996 else if (x(2).lt.delta) then
5000 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5002 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5003 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5005 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5006 & ddersc0(1),dersc(1))
5007 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5008 & ddersc0(3),dersc(3))
5010 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5012 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5013 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5014 & dersc0(2),esclocbi,dersc02)
5015 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5020 call splinthet(x(2),0.5d0*delta,ss,ssd)
5022 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5024 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5025 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5027 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5028 c write (iout,*) escloci
5030 call enesc(x,escloci,dersc,ddummy,.false.)
5033 escloc=escloc+escloci
5034 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5035 & 'escloc',i,escloci
5036 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5038 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5040 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5041 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5046 C---------------------------------------------------------------------------
5047 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5048 implicit real*8 (a-h,o-z)
5049 include 'DIMENSIONS'
5050 include 'COMMON.GEO'
5051 include 'COMMON.LOCAL'
5052 include 'COMMON.IOUNITS'
5053 common /sccalc/ time11,time12,time112,theti,it,nlobit
5054 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5055 double precision contr(maxlob,-1:1)
5057 c write (iout,*) 'it=',it,' nlobit=',nlobit
5061 if (mixed) ddersc(j)=0.0d0
5065 C Because of periodicity of the dependence of the SC energy in omega we have
5066 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5067 C To avoid underflows, first compute & store the exponents.
5075 z(k)=x(k)-censc(k,j,it)
5080 Axk=Axk+gaussc(l,k,j,it)*z(l)
5086 expfac=expfac+Ax(k,j,iii)*z(k)
5094 C As in the case of ebend, we want to avoid underflows in exponentiation and
5095 C subsequent NaNs and INFs in energy calculation.
5096 C Find the largest exponent
5100 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5104 cd print *,'it=',it,' emin=',emin
5106 C Compute the contribution to SC energy and derivatives
5111 adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin
5112 if(adexp.ne.adexp) adexp=1.0
5115 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
5117 cd print *,'j=',j,' expfac=',expfac
5118 escloc_i=escloc_i+expfac
5120 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5124 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5125 & +gaussc(k,2,j,it))*expfac
5132 dersc(1)=dersc(1)/cos(theti)**2
5133 ddersc(1)=ddersc(1)/cos(theti)**2
5136 escloci=-(dlog(escloc_i)-emin)
5138 dersc(j)=dersc(j)/escloc_i
5142 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5147 C------------------------------------------------------------------------------
5148 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5149 implicit real*8 (a-h,o-z)
5150 include 'DIMENSIONS'
5151 include 'COMMON.GEO'
5152 include 'COMMON.LOCAL'
5153 include 'COMMON.IOUNITS'
5154 common /sccalc/ time11,time12,time112,theti,it,nlobit
5155 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5156 double precision contr(maxlob)
5167 z(k)=x(k)-censc(k,j,it)
5173 Axk=Axk+gaussc(l,k,j,it)*z(l)
5179 expfac=expfac+Ax(k,j)*z(k)
5184 C As in the case of ebend, we want to avoid underflows in exponentiation and
5185 C subsequent NaNs and INFs in energy calculation.
5186 C Find the largest exponent
5189 if (emin.gt.contr(j)) emin=contr(j)
5193 C Compute the contribution to SC energy and derivatives
5197 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
5198 escloc_i=escloc_i+expfac
5200 dersc(k)=dersc(k)+Ax(k,j)*expfac
5202 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5203 & +gaussc(1,2,j,it))*expfac
5207 dersc(1)=dersc(1)/cos(theti)**2
5208 dersc12=dersc12/cos(theti)**2
5209 escloci=-(dlog(escloc_i)-emin)
5211 dersc(j)=dersc(j)/escloc_i
5213 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5217 c----------------------------------------------------------------------------------
5218 subroutine esc(escloc)
5219 C Calculate the local energy of a side chain and its derivatives in the
5220 C corresponding virtual-bond valence angles THETA and the spherical angles
5221 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5222 C added by Urszula Kozlowska. 07/11/2007
5224 implicit real*8 (a-h,o-z)
5225 include 'DIMENSIONS'
5226 include 'COMMON.GEO'
5227 include 'COMMON.LOCAL'
5228 include 'COMMON.VAR'
5229 include 'COMMON.SCROT'
5230 include 'COMMON.INTERACT'
5231 include 'COMMON.DERIV'
5232 include 'COMMON.CHAIN'
5233 include 'COMMON.IOUNITS'
5234 include 'COMMON.NAMES'
5235 include 'COMMON.FFIELD'
5236 include 'COMMON.CONTROL'
5237 include 'COMMON.VECTORS'
5238 double precision x_prime(3),y_prime(3),z_prime(3)
5239 & , sumene,dsc_i,dp2_i,x(65),
5240 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5241 & de_dxx,de_dyy,de_dzz,de_dt
5242 double precision s1_t,s1_6_t,s2_t,s2_6_t
5244 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5245 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5246 & dt_dCi(3),dt_dCi1(3)
5247 common /sccalc/ time11,time12,time112,theti,it,nlobit
5250 do i=loc_start,loc_end
5251 costtab(i+1) =dcos(theta(i+1))
5252 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5253 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5254 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5255 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5256 cosfac=dsqrt(cosfac2)
5257 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5258 sinfac=dsqrt(sinfac2)
5260 if (it.eq.10) goto 1
5262 C Compute the axes of tghe local cartesian coordinates system; store in
5263 c x_prime, y_prime and z_prime
5270 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5271 C & dc_norm(3,i+nres)
5273 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5274 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5277 z_prime(j) = -uz(j,i-1)
5280 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5281 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5282 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5283 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5284 c & " xy",scalar(x_prime(1),y_prime(1)),
5285 c & " xz",scalar(x_prime(1),z_prime(1)),
5286 c & " yy",scalar(y_prime(1),y_prime(1)),
5287 c & " yz",scalar(y_prime(1),z_prime(1)),
5288 c & " zz",scalar(z_prime(1),z_prime(1))
5290 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5291 C to local coordinate system. Store in xx, yy, zz.
5297 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5298 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5299 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5306 C Compute the energy of the ith side cbain
5308 c write (2,*) "xx",xx," yy",yy," zz",zz
5311 x(j) = sc_parmin(j,it)
5314 Cc diagnostics - remove later
5316 yy1 = dsin(alph(2))*dcos(omeg(2))
5317 zz1 = -dsin(alph(2))*dsin(omeg(2))
5318 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5319 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5321 C," --- ", xx_w,yy_w,zz_w
5324 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5325 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5327 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5328 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5330 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5331 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5332 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5333 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5334 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5336 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5337 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5338 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5339 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5340 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5342 dsc_i = 0.743d0+x(61)
5344 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5345 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5346 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5347 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5348 s1=(1+x(63))/(0.1d0 + dscp1)
5349 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5350 s2=(1+x(65))/(0.1d0 + dscp2)
5351 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5352 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5353 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5354 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5356 c & dscp1,dscp2,sumene
5357 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5358 escloc = escloc + sumene
5359 c write (2,*) "i",i," escloc",sumene,escloc
5362 C This section to check the numerical derivatives of the energy of ith side
5363 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5364 C #define DEBUG in the code to turn it on.
5366 write (2,*) "sumene =",sumene
5370 write (2,*) xx,yy,zz
5371 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5372 de_dxx_num=(sumenep-sumene)/aincr
5374 write (2,*) "xx+ sumene from enesc=",sumenep
5377 write (2,*) xx,yy,zz
5378 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5379 de_dyy_num=(sumenep-sumene)/aincr
5381 write (2,*) "yy+ sumene from enesc=",sumenep
5384 write (2,*) xx,yy,zz
5385 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5386 de_dzz_num=(sumenep-sumene)/aincr
5388 write (2,*) "zz+ sumene from enesc=",sumenep
5389 costsave=cost2tab(i+1)
5390 sintsave=sint2tab(i+1)
5391 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5392 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5393 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5394 de_dt_num=(sumenep-sumene)/aincr
5395 write (2,*) " t+ sumene from enesc=",sumenep
5396 cost2tab(i+1)=costsave
5397 sint2tab(i+1)=sintsave
5398 C End of diagnostics section.
5401 C Compute the gradient of esc
5403 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5404 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5405 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5406 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5407 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5408 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5409 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5410 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5411 pom1=(sumene3*sint2tab(i+1)+sumene1)
5412 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5413 pom2=(sumene4*cost2tab(i+1)+sumene2)
5414 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5415 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5416 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5417 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5419 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5420 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5421 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5423 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5424 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5425 & +(pom1+pom2)*pom_dx
5427 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5430 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5431 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5432 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5434 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5435 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5436 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5437 & +x(59)*zz**2 +x(60)*xx*zz
5438 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5439 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5440 & +(pom1-pom2)*pom_dy
5442 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5445 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5446 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5447 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5448 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5449 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5450 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5451 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5452 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5454 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5457 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5458 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5459 & +pom1*pom_dt1+pom2*pom_dt2
5461 write(2,*), "de_dt = ", de_dt,de_dt_num
5465 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5466 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5467 cosfac2xx=cosfac2*xx
5468 sinfac2yy=sinfac2*yy
5470 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5472 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5474 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5475 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5476 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5477 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5478 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5479 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5480 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5481 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5482 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5483 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5487 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5488 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5491 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5492 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5493 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5495 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5496 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5500 dXX_Ctab(k,i)=dXX_Ci(k)
5501 dXX_C1tab(k,i)=dXX_Ci1(k)
5502 dYY_Ctab(k,i)=dYY_Ci(k)
5503 dYY_C1tab(k,i)=dYY_Ci1(k)
5504 dZZ_Ctab(k,i)=dZZ_Ci(k)
5505 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5506 dXX_XYZtab(k,i)=dXX_XYZ(k)
5507 dYY_XYZtab(k,i)=dYY_XYZ(k)
5508 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5512 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5513 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5514 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5515 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5516 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5518 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5519 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5520 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5521 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5522 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5523 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5524 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5525 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5527 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5528 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5530 C to check gradient call subroutine check_grad
5536 c------------------------------------------------------------------------------
5537 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5539 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5540 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5541 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5542 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5544 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5545 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5547 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5548 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5549 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5550 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5551 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5553 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5554 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5555 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5556 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5557 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5559 dsc_i = 0.743d0+x(61)
5561 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5562 & *(xx*cost2+yy*sint2))
5563 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5564 & *(xx*cost2-yy*sint2))
5565 s1=(1+x(63))/(0.1d0 + dscp1)
5566 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5567 s2=(1+x(65))/(0.1d0 + dscp2)
5568 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5569 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5570 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5575 c------------------------------------------------------------------------------
5576 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5578 C This procedure calculates two-body contact function g(rij) and its derivative:
5581 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5584 C where x=(rij-r0ij)/delta
5586 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5589 double precision rij,r0ij,eps0ij,fcont,fprimcont
5590 double precision x,x2,x4,delta
5594 if (x.lt.-1.0D0) then
5597 else if (x.le.1.0D0) then
5600 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5601 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5608 c------------------------------------------------------------------------------
5609 subroutine splinthet(theti,delta,ss,ssder)
5610 implicit real*8 (a-h,o-z)
5611 include 'DIMENSIONS'
5612 include 'COMMON.VAR'
5613 include 'COMMON.GEO'
5616 if (theti.gt.pipol) then
5617 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5619 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5624 c------------------------------------------------------------------------------
5625 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5627 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5628 double precision ksi,ksi2,ksi3,a1,a2,a3
5629 a1=fprim0*delta/(f1-f0)
5635 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5636 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5639 c------------------------------------------------------------------------------
5640 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5642 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5643 double precision ksi,ksi2,ksi3,a1,a2,a3
5648 a2=3*(f1x-f0x)-2*fprim0x*delta
5649 a3=fprim0x*delta-2*(f1x-f0x)
5650 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5653 C-----------------------------------------------------------------------------
5655 C-----------------------------------------------------------------------------
5656 subroutine etor(etors,edihcnstr)
5657 implicit real*8 (a-h,o-z)
5658 include 'DIMENSIONS'
5659 include 'COMMON.VAR'
5660 include 'COMMON.GEO'
5661 include 'COMMON.LOCAL'
5662 include 'COMMON.TORSION'
5663 include 'COMMON.INTERACT'
5664 include 'COMMON.DERIV'
5665 include 'COMMON.CHAIN'
5666 include 'COMMON.NAMES'
5667 include 'COMMON.IOUNITS'
5668 include 'COMMON.FFIELD'
5669 include 'COMMON.TORCNSTR'
5670 include 'COMMON.CONTROL'
5672 C Set lprn=.true. for debugging
5676 do i=iphi_start,iphi_end
5678 itori=itortyp(itype(i-2))
5679 itori1=itortyp(itype(i-1))
5682 C Proline-Proline pair is a special case...
5683 if (itori.eq.3 .and. itori1.eq.3) then
5684 if (phii.gt.-dwapi3) then
5686 fac=1.0D0/(1.0D0-cosphi)
5687 etorsi=v1(1,3,3)*fac
5688 etorsi=etorsi+etorsi
5689 etors=etors+etorsi-v1(1,3,3)
5690 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5691 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5694 v1ij=v1(j+1,itori,itori1)
5695 v2ij=v2(j+1,itori,itori1)
5698 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5699 if (energy_dec) etors_ii=etors_ii+
5700 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5701 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5705 v1ij=v1(j,itori,itori1)
5706 v2ij=v2(j,itori,itori1)
5709 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5710 if (energy_dec) etors_ii=etors_ii+
5711 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5712 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5715 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5718 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5719 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5720 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5721 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5722 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5724 ! 6/20/98 - dihedral angle constraints
5727 itori=idih_constr(i)
5730 if (difi.gt.drange(i)) then
5732 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5733 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5734 else if (difi.lt.-drange(i)) then
5736 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5737 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5739 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5740 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5742 ! write (iout,*) 'edihcnstr',edihcnstr
5745 c------------------------------------------------------------------------------
5746 subroutine etor_d(etors_d)
5750 c----------------------------------------------------------------------------
5752 subroutine etor(etors,edihcnstr)
5753 implicit real*8 (a-h,o-z)
5754 include 'DIMENSIONS'
5755 include 'COMMON.VAR'
5756 include 'COMMON.GEO'
5757 include 'COMMON.LOCAL'
5758 include 'COMMON.TORSION'
5759 include 'COMMON.INTERACT'
5760 include 'COMMON.DERIV'
5761 include 'COMMON.CHAIN'
5762 include 'COMMON.NAMES'
5763 include 'COMMON.IOUNITS'
5764 include 'COMMON.FFIELD'
5765 include 'COMMON.TORCNSTR'
5766 include 'COMMON.CONTROL'
5768 C Set lprn=.true. for debugging
5772 do i=iphi_start,iphi_end
5774 itori=itortyp(itype(i-2))
5775 itori1=itortyp(itype(i-1))
5776 if (iabs(itype(i)).eq.20) then
5783 C Regular cosine and sine terms
5784 do j=1,nterm(itori,itori1,iblock)
5785 v1ij=v1(j,itori,itori1,iblock)
5786 v2ij=v2(j,itori,itori1,iblock)
5789 etors=etors+v1ij*cosphi+v2ij*sinphi
5790 if (energy_dec) etors_ii=etors_ii+
5791 & v1ij*cosphi+v2ij*sinphi
5792 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5796 C E = SUM ----------------------------------- - v1
5797 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5799 cosphi=dcos(0.5d0*phii)
5800 sinphi=dsin(0.5d0*phii)
5801 do j=1,nlor(itori,itori1,iblock)
5802 vl1ij=vlor1(j,itori,itori1)
5803 vl2ij=vlor2(j,itori,itori1)
5804 vl3ij=vlor3(j,itori,itori1)
5805 pom=vl2ij*cosphi+vl3ij*sinphi
5806 pom1=1.0d0/(pom*pom+1.0d0)
5807 etors=etors+vl1ij*pom1
5808 if (energy_dec) etors_ii=etors_ii+
5811 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5813 C Subtract the constant term
5814 etors=etors-v0(itori,itori1,iblock)
5815 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5816 & 'etor',i,etors_ii-v0(itori,itori1,iblock)
5818 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5819 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5820 & (v1(j,itori,itori1,iblock),j=1,6),
5821 & (v2(j,itori,itori1,iblock),j=1,6)
5822 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5823 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5825 ! 6/20/98 - dihedral angle constraints
5827 c do i=1,ndih_constr
5828 do i=idihconstr_start,idihconstr_end
5829 itori=idih_constr(i)
5831 difi=pinorm(phii-phi0(i))
5832 if (difi.gt.drange(i)) then
5834 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5835 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5836 else if (difi.lt.-drange(i)) then
5838 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5839 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5843 c write (iout,*) "gloci", gloc(i-3,icg)
5844 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5845 cd & rad2deg*phi0(i), rad2deg*drange(i),
5846 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5848 cd write (iout,*) 'edihcnstr',edihcnstr
5851 c----------------------------------------------------------------------------
5852 subroutine etor_d(etors_d)
5853 C 6/23/01 Compute double torsional energy
5854 implicit real*8 (a-h,o-z)
5855 include 'DIMENSIONS'
5856 include 'COMMON.VAR'
5857 include 'COMMON.GEO'
5858 include 'COMMON.LOCAL'
5859 include 'COMMON.TORSION'
5860 include 'COMMON.INTERACT'
5861 include 'COMMON.DERIV'
5862 include 'COMMON.CHAIN'
5863 include 'COMMON.NAMES'
5864 include 'COMMON.IOUNITS'
5865 include 'COMMON.FFIELD'
5866 include 'COMMON.TORCNSTR'
5868 C Set lprn=.true. for debugging
5872 do i=iphid_start,iphid_end
5873 itori=itortyp(itype(i-2))
5874 itori1=itortyp(itype(i-1))
5875 itori2=itortyp(itype(i))
5877 if (iabs(itype(i+1).eq.20)) iblock=2
5882 do j=1,ntermd_1(itori,itori1,itori2,iblock)
5883 v1cij=v1c(1,j,itori,itori1,itori2,iblock)
5884 v1sij=v1s(1,j,itori,itori1,itori2,iblock)
5885 v2cij=v1c(2,j,itori,itori1,itori2,iblock)
5886 v2sij=v1s(2,j,itori,itori1,itori2,iblock)
5887 cosphi1=dcos(j*phii)
5888 sinphi1=dsin(j*phii)
5889 cosphi2=dcos(j*phii1)
5890 sinphi2=dsin(j*phii1)
5891 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5892 & v2cij*cosphi2+v2sij*sinphi2
5893 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5894 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5896 do k=2,ntermd_2(itori,itori1,itori2,iblock)
5898 v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
5899 v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
5900 v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
5901 v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
5902 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5903 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5904 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5905 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5906 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5907 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5908 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5909 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5910 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5911 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5914 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5915 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5916 c write (iout,*) "gloci", gloc(i-3,icg)
5921 c------------------------------------------------------------------------------
5922 subroutine eback_sc_corr(esccor)
5923 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5924 c conformational states; temporarily implemented as differences
5925 c between UNRES torsional potentials (dependent on three types of
5926 c residues) and the torsional potentials dependent on all 20 types
5927 c of residues computed from AM1 energy surfaces of terminally-blocked
5928 c amino-acid residues.
5929 implicit real*8 (a-h,o-z)
5930 include 'DIMENSIONS'
5931 include 'COMMON.VAR'
5932 include 'COMMON.GEO'
5933 include 'COMMON.LOCAL'
5934 include 'COMMON.TORSION'
5935 include 'COMMON.SCCOR'
5936 include 'COMMON.INTERACT'
5937 include 'COMMON.DERIV'
5938 include 'COMMON.CHAIN'
5939 include 'COMMON.NAMES'
5940 include 'COMMON.IOUNITS'
5941 include 'COMMON.FFIELD'
5942 include 'COMMON.CONTROL'
5944 C Set lprn=.true. for debugging
5947 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5949 do i=itau_start,itau_end
5951 isccori=isccortyp(itype(i-2))
5952 isccori1=isccortyp(itype(i-1))
5954 cccc Added 9 May 2012
5955 cc Tauangle is torsional engle depending on the value of first digit
5956 c(see comment below)
5957 cc Omicron is flat angle depending on the value of first digit
5958 c(see comment below)
5961 do intertyp=1,3 !intertyp
5962 cc Added 09 May 2012 (Adasko)
5963 cc Intertyp means interaction type of backbone mainchain correlation:
5964 c 1 = SC...Ca...Ca...Ca
5965 c 2 = Ca...Ca...Ca...SC
5966 c 3 = SC...Ca...Ca...SCi
5968 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5969 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
5970 & (itype(i-1).eq.21)))
5971 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5972 & .or.(itype(i-2).eq.21)))
5973 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5974 & (itype(i-1).eq.21)))) cycle
5975 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
5976 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
5978 do j=1,nterm_sccor(isccori,isccori1)
5979 v1ij=v1sccor(j,intertyp,isccori,isccori1)
5980 v2ij=v2sccor(j,intertyp,isccori,isccori1)
5981 cosphi=dcos(j*tauangle(intertyp,i))
5982 sinphi=dsin(j*tauangle(intertyp,i))
5983 esccor=esccor+v1ij*cosphi+v2ij*sinphi
5984 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5986 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
5987 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
5988 c &gloc_sc(intertyp,i-3,icg)
5990 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5991 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5992 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
5993 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
5994 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
5998 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6002 c----------------------------------------------------------------------------
6003 subroutine multibody(ecorr)
6004 C This subroutine calculates multi-body contributions to energy following
6005 C the idea of Skolnick et al. If side chains I and J make a contact and
6006 C at the same time side chains I+1 and J+1 make a contact, an extra
6007 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6008 implicit real*8 (a-h,o-z)
6009 include 'DIMENSIONS'
6010 include 'COMMON.IOUNITS'
6011 include 'COMMON.DERIV'
6012 include 'COMMON.INTERACT'
6013 include 'COMMON.CONTACTS'
6014 double precision gx(3),gx1(3)
6017 C Set lprn=.true. for debugging
6021 write (iout,'(a)') 'Contact function values:'
6023 write (iout,'(i2,20(1x,i2,f10.5))')
6024 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6039 num_conti=num_cont(i)
6040 num_conti1=num_cont(i1)
6045 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6046 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6047 cd & ' ishift=',ishift
6048 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6049 C The system gains extra energy.
6050 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6051 endif ! j1==j+-ishift
6060 c------------------------------------------------------------------------------
6061 double precision function esccorr(i,j,k,l,jj,kk)
6062 implicit real*8 (a-h,o-z)
6063 include 'DIMENSIONS'
6064 include 'COMMON.IOUNITS'
6065 include 'COMMON.DERIV'
6066 include 'COMMON.INTERACT'
6067 include 'COMMON.CONTACTS'
6068 double precision gx(3),gx1(3)
6073 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6074 C Calculate the multi-body contribution to energy.
6075 C Calculate multi-body contributions to the gradient.
6076 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6077 cd & k,l,(gacont(m,kk,k),m=1,3)
6079 gx(m) =ekl*gacont(m,jj,i)
6080 gx1(m)=eij*gacont(m,kk,k)
6081 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6082 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6083 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6084 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6088 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6093 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6099 c------------------------------------------------------------------------------
6100 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6101 C This subroutine calculates multi-body contributions to hydrogen-bonding
6102 implicit real*8 (a-h,o-z)
6103 include 'DIMENSIONS'
6104 include 'COMMON.IOUNITS'
6107 parameter (max_cont=maxconts)
6108 parameter (max_dim=26)
6109 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6110 double precision zapas(max_dim,maxconts,max_fg_procs),
6111 & zapas_recv(max_dim,maxconts,max_fg_procs)
6112 common /przechowalnia/ zapas
6113 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6114 & status_array(MPI_STATUS_SIZE,maxconts*2)
6116 include 'COMMON.SETUP'
6117 include 'COMMON.FFIELD'
6118 include 'COMMON.DERIV'
6119 include 'COMMON.INTERACT'
6120 include 'COMMON.CONTACTS'
6121 include 'COMMON.CONTROL'
6122 include 'COMMON.LOCAL'
6123 double precision gx(3),gx1(3),time00
6126 C Set lprn=.true. for debugging
6131 if (nfgtasks.le.1) goto 30
6133 write (iout,'(a)') 'Contact function values before RECEIVE:'
6135 write (iout,'(2i3,50(1x,i2,f5.2))')
6136 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6137 & j=1,num_cont_hb(i))
6141 do i=1,ntask_cont_from
6144 do i=1,ntask_cont_to
6147 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6149 C Make the list of contacts to send to send to other procesors
6150 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6152 do i=iturn3_start,iturn3_end
6153 c write (iout,*) "make contact list turn3",i," num_cont",
6155 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6157 do i=iturn4_start,iturn4_end
6158 c write (iout,*) "make contact list turn4",i," num_cont",
6160 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6164 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6166 do j=1,num_cont_hb(i)
6169 iproc=iint_sent_local(k,jjc,ii)
6170 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6171 if (iproc.gt.0) then
6172 ncont_sent(iproc)=ncont_sent(iproc)+1
6173 nn=ncont_sent(iproc)
6175 zapas(2,nn,iproc)=jjc
6176 zapas(3,nn,iproc)=facont_hb(j,i)
6177 zapas(4,nn,iproc)=ees0p(j,i)
6178 zapas(5,nn,iproc)=ees0m(j,i)
6179 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6180 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6181 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6182 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6183 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6184 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6185 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6186 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6187 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6188 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6189 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6190 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6191 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6192 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6193 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6194 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6195 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6196 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6197 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6198 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6199 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6206 & "Numbers of contacts to be sent to other processors",
6207 & (ncont_sent(i),i=1,ntask_cont_to)
6208 write (iout,*) "Contacts sent"
6209 do ii=1,ntask_cont_to
6211 iproc=itask_cont_to(ii)
6212 write (iout,*) nn," contacts to processor",iproc,
6213 & " of CONT_TO_COMM group"
6215 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6223 CorrelID1=nfgtasks+fg_rank+1
6225 C Receive the numbers of needed contacts from other processors
6226 do ii=1,ntask_cont_from
6227 iproc=itask_cont_from(ii)
6229 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6230 & FG_COMM,req(ireq),IERR)
6232 c write (iout,*) "IRECV ended"
6234 C Send the number of contacts needed by other processors
6235 do ii=1,ntask_cont_to
6236 iproc=itask_cont_to(ii)
6238 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6239 & FG_COMM,req(ireq),IERR)
6241 c write (iout,*) "ISEND ended"
6242 c write (iout,*) "number of requests (nn)",ireq
6245 & call MPI_Waitall(ireq,req,status_array,ierr)
6247 c & "Numbers of contacts to be received from other processors",
6248 c & (ncont_recv(i),i=1,ntask_cont_from)
6252 do ii=1,ntask_cont_from
6253 iproc=itask_cont_from(ii)
6255 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6256 c & " of CONT_TO_COMM group"
6260 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6261 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6262 c write (iout,*) "ireq,req",ireq,req(ireq)
6265 C Send the contacts to processors that need them
6266 do ii=1,ntask_cont_to
6267 iproc=itask_cont_to(ii)
6269 c write (iout,*) nn," contacts to processor",iproc,
6270 c & " of CONT_TO_COMM group"
6273 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6274 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6275 c write (iout,*) "ireq,req",ireq,req(ireq)
6277 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6281 c write (iout,*) "number of requests (contacts)",ireq
6282 c write (iout,*) "req",(req(i),i=1,4)
6285 & call MPI_Waitall(ireq,req,status_array,ierr)
6286 do iii=1,ntask_cont_from
6287 iproc=itask_cont_from(iii)
6290 write (iout,*) "Received",nn," contacts from processor",iproc,
6291 & " of CONT_FROM_COMM group"
6294 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6299 ii=zapas_recv(1,i,iii)
6300 c Flag the received contacts to prevent double-counting
6301 jj=-zapas_recv(2,i,iii)
6302 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6304 nnn=num_cont_hb(ii)+1
6307 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6308 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6309 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6310 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6311 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6312 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6313 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6314 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6315 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6316 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6317 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6318 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6319 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6320 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6321 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6322 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6323 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6324 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6325 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6326 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6327 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6328 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6329 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6330 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6335 write (iout,'(a)') 'Contact function values after receive:'
6337 write (iout,'(2i3,50(1x,i3,f5.2))')
6338 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6339 & j=1,num_cont_hb(i))
6346 write (iout,'(a)') 'Contact function values:'
6348 write (iout,'(2i3,50(1x,i3,f5.2))')
6349 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6350 & j=1,num_cont_hb(i))
6354 C Remove the loop below after debugging !!!
6361 C Calculate the local-electrostatic correlation terms
6362 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6364 num_conti=num_cont_hb(i)
6365 num_conti1=num_cont_hb(i+1)
6372 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6373 c & ' jj=',jj,' kk=',kk
6374 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6375 & .or. j.lt.0 .and. j1.gt.0) .and.
6376 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6377 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6378 C The system gains extra energy.
6379 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6380 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6381 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6383 else if (j1.eq.j) then
6384 C Contacts I-J and I-(J+1) occur simultaneously.
6385 C The system loses extra energy.
6386 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6391 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6392 c & ' jj=',jj,' kk=',kk
6394 C Contacts I-J and (I+1)-J occur simultaneously.
6395 C The system loses extra energy.
6396 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6403 c------------------------------------------------------------------------------
6404 subroutine add_hb_contact(ii,jj,itask)
6405 implicit real*8 (a-h,o-z)
6406 include "DIMENSIONS"
6407 include "COMMON.IOUNITS"
6410 parameter (max_cont=maxconts)
6411 parameter (max_dim=26)
6412 include "COMMON.CONTACTS"
6413 double precision zapas(max_dim,maxconts,max_fg_procs),
6414 & zapas_recv(max_dim,maxconts,max_fg_procs)
6415 common /przechowalnia/ zapas
6416 integer i,j,ii,jj,iproc,itask(4),nn
6417 c write (iout,*) "itask",itask
6420 if (iproc.gt.0) then
6421 do j=1,num_cont_hb(ii)
6423 c write (iout,*) "i",ii," j",jj," jjc",jjc
6425 ncont_sent(iproc)=ncont_sent(iproc)+1
6426 nn=ncont_sent(iproc)
6427 zapas(1,nn,iproc)=ii
6428 zapas(2,nn,iproc)=jjc
6429 zapas(3,nn,iproc)=facont_hb(j,ii)
6430 zapas(4,nn,iproc)=ees0p(j,ii)
6431 zapas(5,nn,iproc)=ees0m(j,ii)
6432 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6433 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6434 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6435 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6436 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6437 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6438 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6439 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6440 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6441 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6442 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6443 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6444 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6445 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6446 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6447 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6448 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6449 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6450 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6451 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6452 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6460 c------------------------------------------------------------------------------
6461 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6463 C This subroutine calculates multi-body contributions to hydrogen-bonding
6464 implicit real*8 (a-h,o-z)
6465 include 'DIMENSIONS'
6466 include 'COMMON.IOUNITS'
6469 parameter (max_cont=maxconts)
6470 parameter (max_dim=70)
6471 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6472 double precision zapas(max_dim,maxconts,max_fg_procs),
6473 & zapas_recv(max_dim,maxconts,max_fg_procs)
6474 common /przechowalnia/ zapas
6475 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6476 & status_array(MPI_STATUS_SIZE,maxconts*2)
6478 include 'COMMON.SETUP'
6479 include 'COMMON.FFIELD'
6480 include 'COMMON.DERIV'
6481 include 'COMMON.LOCAL'
6482 include 'COMMON.INTERACT'
6483 include 'COMMON.CONTACTS'
6484 include 'COMMON.CHAIN'
6485 include 'COMMON.CONTROL'
6486 double precision gx(3),gx1(3)
6487 integer num_cont_hb_old(maxres)
6489 double precision eello4,eello5,eelo6,eello_turn6
6490 external eello4,eello5,eello6,eello_turn6
6491 C Set lprn=.true. for debugging
6496 num_cont_hb_old(i)=num_cont_hb(i)
6500 if (nfgtasks.le.1) goto 30
6502 write (iout,'(a)') 'Contact function values before RECEIVE:'
6504 write (iout,'(2i3,50(1x,i2,f5.2))')
6505 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6506 & j=1,num_cont_hb(i))
6510 do i=1,ntask_cont_from
6513 do i=1,ntask_cont_to
6516 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6518 C Make the list of contacts to send to send to other procesors
6519 do i=iturn3_start,iturn3_end
6520 c write (iout,*) "make contact list turn3",i," num_cont",
6522 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6524 do i=iturn4_start,iturn4_end
6525 c write (iout,*) "make contact list turn4",i," num_cont",
6527 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6531 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6533 do j=1,num_cont_hb(i)
6536 iproc=iint_sent_local(k,jjc,ii)
6537 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6538 if (iproc.ne.0) then
6539 ncont_sent(iproc)=ncont_sent(iproc)+1
6540 nn=ncont_sent(iproc)
6542 zapas(2,nn,iproc)=jjc
6543 zapas(3,nn,iproc)=d_cont(j,i)
6547 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6552 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6560 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6571 & "Numbers of contacts to be sent to other processors",
6572 & (ncont_sent(i),i=1,ntask_cont_to)
6573 write (iout,*) "Contacts sent"
6574 do ii=1,ntask_cont_to
6576 iproc=itask_cont_to(ii)
6577 write (iout,*) nn," contacts to processor",iproc,
6578 & " of CONT_TO_COMM group"
6580 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6588 CorrelID1=nfgtasks+fg_rank+1
6590 C Receive the numbers of needed contacts from other processors
6591 do ii=1,ntask_cont_from
6592 iproc=itask_cont_from(ii)
6594 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6595 & FG_COMM,req(ireq),IERR)
6597 c write (iout,*) "IRECV ended"
6599 C Send the number of contacts needed by other processors
6600 do ii=1,ntask_cont_to
6601 iproc=itask_cont_to(ii)
6603 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6604 & FG_COMM,req(ireq),IERR)
6606 c write (iout,*) "ISEND ended"
6607 c write (iout,*) "number of requests (nn)",ireq
6610 & call MPI_Waitall(ireq,req,status_array,ierr)
6612 c & "Numbers of contacts to be received from other processors",
6613 c & (ncont_recv(i),i=1,ntask_cont_from)
6617 do ii=1,ntask_cont_from
6618 iproc=itask_cont_from(ii)
6620 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6621 c & " of CONT_TO_COMM group"
6625 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6626 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6627 c write (iout,*) "ireq,req",ireq,req(ireq)
6630 C Send the contacts to processors that need them
6631 do ii=1,ntask_cont_to
6632 iproc=itask_cont_to(ii)
6634 c write (iout,*) nn," contacts to processor",iproc,
6635 c & " of CONT_TO_COMM group"
6638 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6639 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6640 c write (iout,*) "ireq,req",ireq,req(ireq)
6642 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6646 c write (iout,*) "number of requests (contacts)",ireq
6647 c write (iout,*) "req",(req(i),i=1,4)
6650 & call MPI_Waitall(ireq,req,status_array,ierr)
6651 do iii=1,ntask_cont_from
6652 iproc=itask_cont_from(iii)
6655 write (iout,*) "Received",nn," contacts from processor",iproc,
6656 & " of CONT_FROM_COMM group"
6659 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6664 ii=zapas_recv(1,i,iii)
6665 c Flag the received contacts to prevent double-counting
6666 jj=-zapas_recv(2,i,iii)
6667 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6669 nnn=num_cont_hb(ii)+1
6672 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6676 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6681 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6689 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6698 write (iout,'(a)') 'Contact function values after receive:'
6700 write (iout,'(2i3,50(1x,i3,5f6.3))')
6701 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6702 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6709 write (iout,'(a)') 'Contact function values:'
6711 write (iout,'(2i3,50(1x,i2,5f6.3))')
6712 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6713 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6719 C Remove the loop below after debugging !!!
6726 C Calculate the dipole-dipole interaction energies
6727 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6728 do i=iatel_s,iatel_e+1
6729 num_conti=num_cont_hb(i)
6738 C Calculate the local-electrostatic correlation terms
6739 c write (iout,*) "gradcorr5 in eello5 before loop"
6741 c write (iout,'(i5,3f10.5)')
6742 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6744 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6745 c write (iout,*) "corr loop i",i
6747 num_conti=num_cont_hb(i)
6748 num_conti1=num_cont_hb(i+1)
6755 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6756 c & ' jj=',jj,' kk=',kk
6757 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6758 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6759 & .or. j.lt.0 .and. j1.gt.0) .and.
6760 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6761 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6762 C The system gains extra energy.
6764 sqd1=dsqrt(d_cont(jj,i))
6765 sqd2=dsqrt(d_cont(kk,i1))
6766 sred_geom = sqd1*sqd2
6767 IF (sred_geom.lt.cutoff_corr) THEN
6768 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6770 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6771 cd & ' jj=',jj,' kk=',kk
6772 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6773 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6775 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6776 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6779 cd write (iout,*) 'sred_geom=',sred_geom,
6780 cd & ' ekont=',ekont,' fprim=',fprimcont,
6781 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6782 cd write (iout,*) "g_contij",g_contij
6783 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6784 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6785 call calc_eello(i,jp,i+1,jp1,jj,kk)
6786 if (wcorr4.gt.0.0d0)
6787 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6788 if (energy_dec.and.wcorr4.gt.0.0d0)
6789 1 write (iout,'(a6,4i5,0pf7.3)')
6790 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6791 c write (iout,*) "gradcorr5 before eello5"
6793 c write (iout,'(i5,3f10.5)')
6794 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6796 if (wcorr5.gt.0.0d0)
6797 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6798 c write (iout,*) "gradcorr5 after eello5"
6800 c write (iout,'(i5,3f10.5)')
6801 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6803 if (energy_dec.and.wcorr5.gt.0.0d0)
6804 1 write (iout,'(a6,4i5,0pf7.3)')
6805 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6806 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6807 cd write(2,*)'ijkl',i,jp,i+1,jp1
6808 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6809 & .or. wturn6.eq.0.0d0))then
6810 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6811 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6812 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6813 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6814 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6815 cd & 'ecorr6=',ecorr6
6816 cd write (iout,'(4e15.5)') sred_geom,
6817 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6818 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6819 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6820 else if (wturn6.gt.0.0d0
6821 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6822 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6823 eturn6=eturn6+eello_turn6(i,jj,kk)
6824 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6825 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6826 cd write (2,*) 'multibody_eello:eturn6',eturn6
6835 num_cont_hb(i)=num_cont_hb_old(i)
6837 c write (iout,*) "gradcorr5 in eello5"
6839 c write (iout,'(i5,3f10.5)')
6840 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6844 c------------------------------------------------------------------------------
6845 subroutine add_hb_contact_eello(ii,jj,itask)
6846 implicit real*8 (a-h,o-z)
6847 include "DIMENSIONS"
6848 include "COMMON.IOUNITS"
6851 parameter (max_cont=maxconts)
6852 parameter (max_dim=70)
6853 include "COMMON.CONTACTS"
6854 double precision zapas(max_dim,maxconts,max_fg_procs),
6855 & zapas_recv(max_dim,maxconts,max_fg_procs)
6856 common /przechowalnia/ zapas
6857 integer i,j,ii,jj,iproc,itask(4),nn
6858 c write (iout,*) "itask",itask
6861 if (iproc.gt.0) then
6862 do j=1,num_cont_hb(ii)
6864 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6866 ncont_sent(iproc)=ncont_sent(iproc)+1
6867 nn=ncont_sent(iproc)
6868 zapas(1,nn,iproc)=ii
6869 zapas(2,nn,iproc)=jjc
6870 zapas(3,nn,iproc)=d_cont(j,ii)
6874 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6879 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6887 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6899 c------------------------------------------------------------------------------
6900 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6901 implicit real*8 (a-h,o-z)
6902 include 'DIMENSIONS'
6903 include 'COMMON.IOUNITS'
6904 include 'COMMON.DERIV'
6905 include 'COMMON.INTERACT'
6906 include 'COMMON.CONTACTS'
6907 double precision gx(3),gx1(3)
6917 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6918 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6919 C Following 4 lines for diagnostics.
6924 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6925 c & 'Contacts ',i,j,
6926 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6927 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6929 C Calculate the multi-body contribution to energy.
6930 c ecorr=ecorr+ekont*ees
6931 C Calculate multi-body contributions to the gradient.
6932 coeffpees0pij=coeffp*ees0pij
6933 coeffmees0mij=coeffm*ees0mij
6934 coeffpees0pkl=coeffp*ees0pkl
6935 coeffmees0mkl=coeffm*ees0mkl
6937 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6938 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6939 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6940 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6941 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6942 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6943 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6944 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6945 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6946 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6947 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6948 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6949 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6950 & coeffmees0mij*gacontm_hb2(ll,kk,k))
6951 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6952 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6953 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
6954 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6955 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6956 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6957 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6958 & coeffmees0mij*gacontm_hb3(ll,kk,k))
6959 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6960 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6961 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6966 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6967 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
6968 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6969 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6974 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6975 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
6976 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6977 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6980 c write (iout,*) "ehbcorr",ekont*ees
6985 C---------------------------------------------------------------------------
6986 subroutine dipole(i,j,jj)
6987 implicit real*8 (a-h,o-z)
6988 include 'DIMENSIONS'
6989 include 'COMMON.IOUNITS'
6990 include 'COMMON.CHAIN'
6991 include 'COMMON.FFIELD'
6992 include 'COMMON.DERIV'
6993 include 'COMMON.INTERACT'
6994 include 'COMMON.CONTACTS'
6995 include 'COMMON.TORSION'
6996 include 'COMMON.VAR'
6997 include 'COMMON.GEO'
6998 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7000 iti1 = itortyp(itype(i+1))
7001 if (j.lt.nres-1) then
7002 itj1 = itortyp(itype(j+1))
7007 dipi(iii,1)=Ub2(iii,i)
7008 dipderi(iii)=Ub2der(iii,i)
7009 dipi(iii,2)=b1(iii,iti1)
7010 dipj(iii,1)=Ub2(iii,j)
7011 dipderj(iii)=Ub2der(iii,j)
7012 dipj(iii,2)=b1(iii,itj1)
7016 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7019 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7026 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7030 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7035 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7036 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7038 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7040 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7042 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7047 C---------------------------------------------------------------------------
7048 subroutine calc_eello(i,j,k,l,jj,kk)
7050 C This subroutine computes matrices and vectors needed to calculate
7051 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7053 implicit real*8 (a-h,o-z)
7054 include 'DIMENSIONS'
7055 include 'COMMON.IOUNITS'
7056 include 'COMMON.CHAIN'
7057 include 'COMMON.DERIV'
7058 include 'COMMON.INTERACT'
7059 include 'COMMON.CONTACTS'
7060 include 'COMMON.TORSION'
7061 include 'COMMON.VAR'
7062 include 'COMMON.GEO'
7063 include 'COMMON.FFIELD'
7064 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7065 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7068 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7069 cd & ' jj=',jj,' kk=',kk
7070 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7071 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7072 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7075 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7076 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7079 call transpose2(aa1(1,1),aa1t(1,1))
7080 call transpose2(aa2(1,1),aa2t(1,1))
7083 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7084 & aa1tder(1,1,lll,kkk))
7085 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7086 & aa2tder(1,1,lll,kkk))
7090 C parallel orientation of the two CA-CA-CA frames.
7092 iti=itortyp(itype(i))
7096 itk1=itortyp(itype(k+1))
7097 itj=itortyp(itype(j))
7098 if (l.lt.nres-1) then
7099 itl1=itortyp(itype(l+1))
7103 C A1 kernel(j+1) A2T
7105 cd write (iout,'(3f10.5,5x,3f10.5)')
7106 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7108 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7109 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7110 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7111 C Following matrices are needed only for 6-th order cumulants
7112 IF (wcorr6.gt.0.0d0) THEN
7113 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7114 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7115 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7116 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7117 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7118 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7119 & ADtEAderx(1,1,1,1,1,1))
7121 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7122 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7123 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7124 & ADtEA1derx(1,1,1,1,1,1))
7126 C End 6-th order cumulants
7129 cd write (2,*) 'In calc_eello6'
7131 cd write (2,*) 'iii=',iii
7133 cd write (2,*) 'kkk=',kkk
7135 cd write (2,'(3(2f10.5),5x)')
7136 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7141 call transpose2(EUgder(1,1,k),auxmat(1,1))
7142 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7143 call transpose2(EUg(1,1,k),auxmat(1,1))
7144 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7145 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7149 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7150 & EAEAderx(1,1,lll,kkk,iii,1))
7154 C A1T kernel(i+1) A2
7155 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7156 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7157 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7158 C Following matrices are needed only for 6-th order cumulants
7159 IF (wcorr6.gt.0.0d0) THEN
7160 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7161 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7162 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7163 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7164 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7165 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7166 & ADtEAderx(1,1,1,1,1,2))
7167 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7168 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7169 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7170 & ADtEA1derx(1,1,1,1,1,2))
7172 C End 6-th order cumulants
7173 call transpose2(EUgder(1,1,l),auxmat(1,1))
7174 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7175 call transpose2(EUg(1,1,l),auxmat(1,1))
7176 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7177 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7181 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7182 & EAEAderx(1,1,lll,kkk,iii,2))
7187 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7188 C They are needed only when the fifth- or the sixth-order cumulants are
7190 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7191 call transpose2(AEA(1,1,1),auxmat(1,1))
7192 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7193 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7194 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7195 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7196 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7197 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7198 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7199 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7200 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7201 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7202 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7203 call transpose2(AEA(1,1,2),auxmat(1,1))
7204 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7205 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7206 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7207 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7208 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7209 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7210 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7211 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7212 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7213 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7214 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7215 C Calculate the Cartesian derivatives of the vectors.
7219 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7220 call matvec2(auxmat(1,1),b1(1,iti),
7221 & AEAb1derx(1,lll,kkk,iii,1,1))
7222 call matvec2(auxmat(1,1),Ub2(1,i),
7223 & AEAb2derx(1,lll,kkk,iii,1,1))
7224 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7225 & AEAb1derx(1,lll,kkk,iii,2,1))
7226 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7227 & AEAb2derx(1,lll,kkk,iii,2,1))
7228 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7229 call matvec2(auxmat(1,1),b1(1,itj),
7230 & AEAb1derx(1,lll,kkk,iii,1,2))
7231 call matvec2(auxmat(1,1),Ub2(1,j),
7232 & AEAb2derx(1,lll,kkk,iii,1,2))
7233 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7234 & AEAb1derx(1,lll,kkk,iii,2,2))
7235 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7236 & AEAb2derx(1,lll,kkk,iii,2,2))
7243 C Antiparallel orientation of the two CA-CA-CA frames.
7245 iti=itortyp(itype(i))
7249 itk1=itortyp(itype(k+1))
7250 itl=itortyp(itype(l))
7251 itj=itortyp(itype(j))
7252 if (j.lt.nres-1) then
7253 itj1=itortyp(itype(j+1))
7257 C A2 kernel(j-1)T A1T
7258 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7259 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7260 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7261 C Following matrices are needed only for 6-th order cumulants
7262 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7263 & j.eq.i+4 .and. l.eq.i+3)) THEN
7264 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7265 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7266 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7267 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7268 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7269 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7270 & ADtEAderx(1,1,1,1,1,1))
7271 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7272 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7273 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7274 & ADtEA1derx(1,1,1,1,1,1))
7276 C End 6-th order cumulants
7277 call transpose2(EUgder(1,1,k),auxmat(1,1))
7278 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7279 call transpose2(EUg(1,1,k),auxmat(1,1))
7280 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7281 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7285 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7286 & EAEAderx(1,1,lll,kkk,iii,1))
7290 C A2T kernel(i+1)T A1
7291 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7292 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7293 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7294 C Following matrices are needed only for 6-th order cumulants
7295 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7296 & j.eq.i+4 .and. l.eq.i+3)) THEN
7297 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7298 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7299 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7300 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7301 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7302 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7303 & ADtEAderx(1,1,1,1,1,2))
7304 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7305 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7306 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7307 & ADtEA1derx(1,1,1,1,1,2))
7309 C End 6-th order cumulants
7310 call transpose2(EUgder(1,1,j),auxmat(1,1))
7311 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7312 call transpose2(EUg(1,1,j),auxmat(1,1))
7313 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7314 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7318 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7319 & EAEAderx(1,1,lll,kkk,iii,2))
7324 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7325 C They are needed only when the fifth- or the sixth-order cumulants are
7327 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7328 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7329 call transpose2(AEA(1,1,1),auxmat(1,1))
7330 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7331 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7332 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7333 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7334 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7335 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7336 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7337 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7338 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7339 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7340 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7341 call transpose2(AEA(1,1,2),auxmat(1,1))
7342 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7343 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7344 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7345 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7346 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7347 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7348 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7349 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7350 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7351 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7352 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7353 C Calculate the Cartesian derivatives of the vectors.
7357 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7358 call matvec2(auxmat(1,1),b1(1,iti),
7359 & AEAb1derx(1,lll,kkk,iii,1,1))
7360 call matvec2(auxmat(1,1),Ub2(1,i),
7361 & AEAb2derx(1,lll,kkk,iii,1,1))
7362 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7363 & AEAb1derx(1,lll,kkk,iii,2,1))
7364 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7365 & AEAb2derx(1,lll,kkk,iii,2,1))
7366 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7367 call matvec2(auxmat(1,1),b1(1,itl),
7368 & AEAb1derx(1,lll,kkk,iii,1,2))
7369 call matvec2(auxmat(1,1),Ub2(1,l),
7370 & AEAb2derx(1,lll,kkk,iii,1,2))
7371 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7372 & AEAb1derx(1,lll,kkk,iii,2,2))
7373 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7374 & AEAb2derx(1,lll,kkk,iii,2,2))
7383 C---------------------------------------------------------------------------
7384 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7385 & KK,KKderg,AKA,AKAderg,AKAderx)
7389 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7390 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7391 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7396 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7398 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7401 cd if (lprn) write (2,*) 'In kernel'
7403 cd if (lprn) write (2,*) 'kkk=',kkk
7405 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7406 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7408 cd write (2,*) 'lll=',lll
7409 cd write (2,*) 'iii=1'
7411 cd write (2,'(3(2f10.5),5x)')
7412 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7415 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7416 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7418 cd write (2,*) 'lll=',lll
7419 cd write (2,*) 'iii=2'
7421 cd write (2,'(3(2f10.5),5x)')
7422 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7429 C---------------------------------------------------------------------------
7430 double precision function eello4(i,j,k,l,jj,kk)
7431 implicit real*8 (a-h,o-z)
7432 include 'DIMENSIONS'
7433 include 'COMMON.IOUNITS'
7434 include 'COMMON.CHAIN'
7435 include 'COMMON.DERIV'
7436 include 'COMMON.INTERACT'
7437 include 'COMMON.CONTACTS'
7438 include 'COMMON.TORSION'
7439 include 'COMMON.VAR'
7440 include 'COMMON.GEO'
7441 double precision pizda(2,2),ggg1(3),ggg2(3)
7442 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7446 cd print *,'eello4:',i,j,k,l,jj,kk
7447 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7448 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7449 cold eij=facont_hb(jj,i)
7450 cold ekl=facont_hb(kk,k)
7452 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7453 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7454 gcorr_loc(k-1)=gcorr_loc(k-1)
7455 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7457 gcorr_loc(l-1)=gcorr_loc(l-1)
7458 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7460 gcorr_loc(j-1)=gcorr_loc(j-1)
7461 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7466 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7467 & -EAEAderx(2,2,lll,kkk,iii,1)
7468 cd derx(lll,kkk,iii)=0.0d0
7472 cd gcorr_loc(l-1)=0.0d0
7473 cd gcorr_loc(j-1)=0.0d0
7474 cd gcorr_loc(k-1)=0.0d0
7476 cd write (iout,*)'Contacts have occurred for peptide groups',
7477 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7478 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7479 if (j.lt.nres-1) then
7486 if (l.lt.nres-1) then
7494 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7495 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7496 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7497 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7498 cgrad ghalf=0.5d0*ggg1(ll)
7499 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7500 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7501 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7502 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7503 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7504 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7505 cgrad ghalf=0.5d0*ggg2(ll)
7506 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7507 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7508 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7509 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7510 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7511 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7515 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7520 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7525 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7530 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7534 cd write (2,*) iii,gcorr_loc(iii)
7537 cd write (2,*) 'ekont',ekont
7538 cd write (iout,*) 'eello4',ekont*eel4
7541 C---------------------------------------------------------------------------
7542 double precision function eello5(i,j,k,l,jj,kk)
7543 implicit real*8 (a-h,o-z)
7544 include 'DIMENSIONS'
7545 include 'COMMON.IOUNITS'
7546 include 'COMMON.CHAIN'
7547 include 'COMMON.DERIV'
7548 include 'COMMON.INTERACT'
7549 include 'COMMON.CONTACTS'
7550 include 'COMMON.TORSION'
7551 include 'COMMON.VAR'
7552 include 'COMMON.GEO'
7553 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7554 double precision ggg1(3),ggg2(3)
7555 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7560 C /l\ / \ \ / \ / \ / C
7561 C / \ / \ \ / \ / \ / C
7562 C j| o |l1 | o | o| o | | o |o C
7563 C \ |/k\| |/ \| / |/ \| |/ \| C
7564 C \i/ \ / \ / / \ / \ C
7566 C (I) (II) (III) (IV) C
7568 C eello5_1 eello5_2 eello5_3 eello5_4 C
7570 C Antiparallel chains C
7573 C /j\ / \ \ / \ / \ / C
7574 C / \ / \ \ / \ / \ / C
7575 C j1| o |l | o | o| o | | o |o C
7576 C \ |/k\| |/ \| / |/ \| |/ \| C
7577 C \i/ \ / \ / / \ / \ C
7579 C (I) (II) (III) (IV) C
7581 C eello5_1 eello5_2 eello5_3 eello5_4 C
7583 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7585 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7586 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7591 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7593 itk=itortyp(itype(k))
7594 itl=itortyp(itype(l))
7595 itj=itortyp(itype(j))
7600 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7601 cd & eel5_3_num,eel5_4_num)
7605 derx(lll,kkk,iii)=0.0d0
7609 cd eij=facont_hb(jj,i)
7610 cd ekl=facont_hb(kk,k)
7612 cd write (iout,*)'Contacts have occurred for peptide groups',
7613 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7615 C Contribution from the graph I.
7616 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7617 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7618 call transpose2(EUg(1,1,k),auxmat(1,1))
7619 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7620 vv(1)=pizda(1,1)-pizda(2,2)
7621 vv(2)=pizda(1,2)+pizda(2,1)
7622 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7623 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7624 C Explicit gradient in virtual-dihedral angles.
7625 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7626 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7627 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7628 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7629 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7630 vv(1)=pizda(1,1)-pizda(2,2)
7631 vv(2)=pizda(1,2)+pizda(2,1)
7632 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7633 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7634 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7635 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7636 vv(1)=pizda(1,1)-pizda(2,2)
7637 vv(2)=pizda(1,2)+pizda(2,1)
7639 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7640 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7641 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7643 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7644 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7645 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7647 C Cartesian gradient
7651 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7653 vv(1)=pizda(1,1)-pizda(2,2)
7654 vv(2)=pizda(1,2)+pizda(2,1)
7655 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7656 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7657 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7663 C Contribution from graph II
7664 call transpose2(EE(1,1,itk),auxmat(1,1))
7665 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7666 vv(1)=pizda(1,1)+pizda(2,2)
7667 vv(2)=pizda(2,1)-pizda(1,2)
7668 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7669 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7670 C Explicit gradient in virtual-dihedral angles.
7671 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7672 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7673 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7674 vv(1)=pizda(1,1)+pizda(2,2)
7675 vv(2)=pizda(2,1)-pizda(1,2)
7677 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7678 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7679 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7681 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7682 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7683 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7685 C Cartesian gradient
7689 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7691 vv(1)=pizda(1,1)+pizda(2,2)
7692 vv(2)=pizda(2,1)-pizda(1,2)
7693 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7694 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7695 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7703 C Parallel orientation
7704 C Contribution from graph III
7705 call transpose2(EUg(1,1,l),auxmat(1,1))
7706 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7707 vv(1)=pizda(1,1)-pizda(2,2)
7708 vv(2)=pizda(1,2)+pizda(2,1)
7709 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7710 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7711 C Explicit gradient in virtual-dihedral angles.
7712 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7713 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7714 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7715 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7716 vv(1)=pizda(1,1)-pizda(2,2)
7717 vv(2)=pizda(1,2)+pizda(2,1)
7718 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7719 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7720 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7721 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7722 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7723 vv(1)=pizda(1,1)-pizda(2,2)
7724 vv(2)=pizda(1,2)+pizda(2,1)
7725 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7726 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7727 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7728 C Cartesian gradient
7732 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7734 vv(1)=pizda(1,1)-pizda(2,2)
7735 vv(2)=pizda(1,2)+pizda(2,1)
7736 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7737 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7738 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7743 C Contribution from graph IV
7745 call transpose2(EE(1,1,itl),auxmat(1,1))
7746 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7747 vv(1)=pizda(1,1)+pizda(2,2)
7748 vv(2)=pizda(2,1)-pizda(1,2)
7749 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7750 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7751 C Explicit gradient in virtual-dihedral angles.
7752 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7753 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7754 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7755 vv(1)=pizda(1,1)+pizda(2,2)
7756 vv(2)=pizda(2,1)-pizda(1,2)
7757 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7758 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7759 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7760 C Cartesian gradient
7764 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7766 vv(1)=pizda(1,1)+pizda(2,2)
7767 vv(2)=pizda(2,1)-pizda(1,2)
7768 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7769 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7770 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7775 C Antiparallel orientation
7776 C Contribution from graph III
7778 call transpose2(EUg(1,1,j),auxmat(1,1))
7779 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7780 vv(1)=pizda(1,1)-pizda(2,2)
7781 vv(2)=pizda(1,2)+pizda(2,1)
7782 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7783 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7784 C Explicit gradient in virtual-dihedral angles.
7785 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7786 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7787 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7788 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7789 vv(1)=pizda(1,1)-pizda(2,2)
7790 vv(2)=pizda(1,2)+pizda(2,1)
7791 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7792 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7793 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7794 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7795 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7796 vv(1)=pizda(1,1)-pizda(2,2)
7797 vv(2)=pizda(1,2)+pizda(2,1)
7798 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7799 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7800 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7801 C Cartesian gradient
7805 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7807 vv(1)=pizda(1,1)-pizda(2,2)
7808 vv(2)=pizda(1,2)+pizda(2,1)
7809 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7810 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7811 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7816 C Contribution from graph IV
7818 call transpose2(EE(1,1,itj),auxmat(1,1))
7819 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7820 vv(1)=pizda(1,1)+pizda(2,2)
7821 vv(2)=pizda(2,1)-pizda(1,2)
7822 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7823 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7824 C Explicit gradient in virtual-dihedral angles.
7825 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7826 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7827 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7828 vv(1)=pizda(1,1)+pizda(2,2)
7829 vv(2)=pizda(2,1)-pizda(1,2)
7830 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7831 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7832 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7833 C Cartesian gradient
7837 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7839 vv(1)=pizda(1,1)+pizda(2,2)
7840 vv(2)=pizda(2,1)-pizda(1,2)
7841 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7842 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7843 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7849 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7850 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7851 cd write (2,*) 'ijkl',i,j,k,l
7852 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7853 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7855 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7856 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7857 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7858 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7859 if (j.lt.nres-1) then
7866 if (l.lt.nres-1) then
7876 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7877 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7878 C summed up outside the subrouine as for the other subroutines
7879 C handling long-range interactions. The old code is commented out
7880 C with "cgrad" to keep track of changes.
7882 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7883 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7884 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7885 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7886 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7887 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7888 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7889 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7890 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7891 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7893 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7894 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7895 cgrad ghalf=0.5d0*ggg1(ll)
7897 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7898 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7899 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7900 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7901 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7902 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7903 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7904 cgrad ghalf=0.5d0*ggg2(ll)
7906 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7907 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7908 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7909 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7910 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7911 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7916 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7917 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7922 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7923 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7929 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7934 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7938 cd write (2,*) iii,g_corr5_loc(iii)
7941 cd write (2,*) 'ekont',ekont
7942 cd write (iout,*) 'eello5',ekont*eel5
7945 c--------------------------------------------------------------------------
7946 double precision function eello6(i,j,k,l,jj,kk)
7947 implicit real*8 (a-h,o-z)
7948 include 'DIMENSIONS'
7949 include 'COMMON.IOUNITS'
7950 include 'COMMON.CHAIN'
7951 include 'COMMON.DERIV'
7952 include 'COMMON.INTERACT'
7953 include 'COMMON.CONTACTS'
7954 include 'COMMON.TORSION'
7955 include 'COMMON.VAR'
7956 include 'COMMON.GEO'
7957 include 'COMMON.FFIELD'
7958 double precision ggg1(3),ggg2(3)
7959 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7964 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7972 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7973 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7977 derx(lll,kkk,iii)=0.0d0
7981 cd eij=facont_hb(jj,i)
7982 cd ekl=facont_hb(kk,k)
7988 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7989 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7990 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7991 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7992 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
7993 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
7995 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7996 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
7997 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
7998 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7999 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8000 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8004 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8006 C If turn contributions are considered, they will be handled separately.
8007 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8008 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8009 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8010 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8011 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8012 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8013 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8015 if (j.lt.nres-1) then
8022 if (l.lt.nres-1) then
8030 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8031 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8032 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8033 cgrad ghalf=0.5d0*ggg1(ll)
8035 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8036 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8037 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8038 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8039 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8040 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8041 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8042 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8043 cgrad ghalf=0.5d0*ggg2(ll)
8044 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8046 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8047 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8048 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8049 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8050 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8051 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8056 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8057 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8062 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8063 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8069 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8074 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8078 cd write (2,*) iii,g_corr6_loc(iii)
8081 cd write (2,*) 'ekont',ekont
8082 cd write (iout,*) 'eello6',ekont*eel6
8085 c--------------------------------------------------------------------------
8086 double precision function eello6_graph1(i,j,k,l,imat,swap)
8087 implicit real*8 (a-h,o-z)
8088 include 'DIMENSIONS'
8089 include 'COMMON.IOUNITS'
8090 include 'COMMON.CHAIN'
8091 include 'COMMON.DERIV'
8092 include 'COMMON.INTERACT'
8093 include 'COMMON.CONTACTS'
8094 include 'COMMON.TORSION'
8095 include 'COMMON.VAR'
8096 include 'COMMON.GEO'
8097 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8101 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8103 C Parallel Antiparallel
8109 C \ j|/k\| / \ |/k\|l /
8114 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8115 itk=itortyp(itype(k))
8116 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8117 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8118 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8119 call transpose2(EUgC(1,1,k),auxmat(1,1))
8120 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8121 vv1(1)=pizda1(1,1)-pizda1(2,2)
8122 vv1(2)=pizda1(1,2)+pizda1(2,1)
8123 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8124 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8125 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8126 s5=scalar2(vv(1),Dtobr2(1,i))
8127 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8128 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8129 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8130 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8131 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8132 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8133 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8134 & +scalar2(vv(1),Dtobr2der(1,i)))
8135 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8136 vv1(1)=pizda1(1,1)-pizda1(2,2)
8137 vv1(2)=pizda1(1,2)+pizda1(2,1)
8138 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8139 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8141 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8142 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8143 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8144 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8145 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8147 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8148 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8149 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8150 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8151 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8153 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8154 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8155 vv1(1)=pizda1(1,1)-pizda1(2,2)
8156 vv1(2)=pizda1(1,2)+pizda1(2,1)
8157 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8158 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8159 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8160 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8169 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8170 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8171 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8172 call transpose2(EUgC(1,1,k),auxmat(1,1))
8173 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8175 vv1(1)=pizda1(1,1)-pizda1(2,2)
8176 vv1(2)=pizda1(1,2)+pizda1(2,1)
8177 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8178 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8179 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8180 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8181 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8182 s5=scalar2(vv(1),Dtobr2(1,i))
8183 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8189 c----------------------------------------------------------------------------
8190 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8191 implicit real*8 (a-h,o-z)
8192 include 'DIMENSIONS'
8193 include 'COMMON.IOUNITS'
8194 include 'COMMON.CHAIN'
8195 include 'COMMON.DERIV'
8196 include 'COMMON.INTERACT'
8197 include 'COMMON.CONTACTS'
8198 include 'COMMON.TORSION'
8199 include 'COMMON.VAR'
8200 include 'COMMON.GEO'
8202 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8203 & auxvec1(2),auxvec2(1),auxmat1(2,2)
8206 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8208 C Parallel Antiparallel C
8214 C \ j|/k\| \ |/k\|l C
8219 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8220 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8221 C AL 7/4/01 s1 would occur in the sixth-order moment,
8222 C but not in a cluster cumulant
8224 s1=dip(1,jj,i)*dip(1,kk,k)
8226 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8227 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8228 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8229 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8230 call transpose2(EUg(1,1,k),auxmat(1,1))
8231 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8232 vv(1)=pizda(1,1)-pizda(2,2)
8233 vv(2)=pizda(1,2)+pizda(2,1)
8234 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8235 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8237 eello6_graph2=-(s1+s2+s3+s4)
8239 eello6_graph2=-(s2+s3+s4)
8242 C Derivatives in gamma(i-1)
8245 s1=dipderg(1,jj,i)*dip(1,kk,k)
8247 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8248 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8249 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8250 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8252 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8254 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8256 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8258 C Derivatives in gamma(k-1)
8260 s1=dip(1,jj,i)*dipderg(1,kk,k)
8262 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8263 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8264 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8265 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8266 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8267 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8268 vv(1)=pizda(1,1)-pizda(2,2)
8269 vv(2)=pizda(1,2)+pizda(2,1)
8270 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8272 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8274 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8276 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8277 C Derivatives in gamma(j-1) or gamma(l-1)
8280 s1=dipderg(3,jj,i)*dip(1,kk,k)
8282 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8283 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8284 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8285 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8286 vv(1)=pizda(1,1)-pizda(2,2)
8287 vv(2)=pizda(1,2)+pizda(2,1)
8288 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8291 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8293 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8296 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8297 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8299 C Derivatives in gamma(l-1) or gamma(j-1)
8302 s1=dip(1,jj,i)*dipderg(3,kk,k)
8304 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8305 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8306 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8307 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8308 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8309 vv(1)=pizda(1,1)-pizda(2,2)
8310 vv(2)=pizda(1,2)+pizda(2,1)
8311 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8314 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8316 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8319 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8320 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8322 C Cartesian derivatives.
8324 write (2,*) 'In eello6_graph2'
8326 write (2,*) 'iii=',iii
8328 write (2,*) 'kkk=',kkk
8330 write (2,'(3(2f10.5),5x)')
8331 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8341 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8343 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8346 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8348 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8349 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8351 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8352 call transpose2(EUg(1,1,k),auxmat(1,1))
8353 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8355 vv(1)=pizda(1,1)-pizda(2,2)
8356 vv(2)=pizda(1,2)+pizda(2,1)
8357 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8358 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8360 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8362 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8365 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8367 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8374 c----------------------------------------------------------------------------
8375 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8376 implicit real*8 (a-h,o-z)
8377 include 'DIMENSIONS'
8378 include 'COMMON.IOUNITS'
8379 include 'COMMON.CHAIN'
8380 include 'COMMON.DERIV'
8381 include 'COMMON.INTERACT'
8382 include 'COMMON.CONTACTS'
8383 include 'COMMON.TORSION'
8384 include 'COMMON.VAR'
8385 include 'COMMON.GEO'
8386 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8388 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8390 C Parallel Antiparallel C
8396 C j|/k\| / |/k\|l / C
8401 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8403 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8404 C energy moment and not to the cluster cumulant.
8405 iti=itortyp(itype(i))
8406 if (j.lt.nres-1) then
8407 itj1=itortyp(itype(j+1))
8411 itk=itortyp(itype(k))
8412 itk1=itortyp(itype(k+1))
8413 if (l.lt.nres-1) then
8414 itl1=itortyp(itype(l+1))
8419 s1=dip(4,jj,i)*dip(4,kk,k)
8421 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8422 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8423 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8424 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8425 call transpose2(EE(1,1,itk),auxmat(1,1))
8426 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8427 vv(1)=pizda(1,1)+pizda(2,2)
8428 vv(2)=pizda(2,1)-pizda(1,2)
8429 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8430 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8431 cd & "sum",-(s2+s3+s4)
8433 eello6_graph3=-(s1+s2+s3+s4)
8435 eello6_graph3=-(s2+s3+s4)
8438 C Derivatives in gamma(k-1)
8439 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8440 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8441 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8442 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8443 C Derivatives in gamma(l-1)
8444 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8445 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8446 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8447 vv(1)=pizda(1,1)+pizda(2,2)
8448 vv(2)=pizda(2,1)-pizda(1,2)
8449 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8450 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8451 C Cartesian derivatives.
8457 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8459 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8462 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8464 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8465 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8467 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8468 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8470 vv(1)=pizda(1,1)+pizda(2,2)
8471 vv(2)=pizda(2,1)-pizda(1,2)
8472 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8474 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8476 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8479 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8481 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8483 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8489 c----------------------------------------------------------------------------
8490 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8491 implicit real*8 (a-h,o-z)
8492 include 'DIMENSIONS'
8493 include 'COMMON.IOUNITS'
8494 include 'COMMON.CHAIN'
8495 include 'COMMON.DERIV'
8496 include 'COMMON.INTERACT'
8497 include 'COMMON.CONTACTS'
8498 include 'COMMON.TORSION'
8499 include 'COMMON.VAR'
8500 include 'COMMON.GEO'
8501 include 'COMMON.FFIELD'
8502 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8503 & auxvec1(2),auxmat1(2,2)
8505 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8507 C Parallel Antiparallel C
8513 C \ j|/k\| \ |/k\|l C
8518 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8520 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8521 C energy moment and not to the cluster cumulant.
8522 cd write (2,*) 'eello_graph4: wturn6',wturn6
8523 iti=itortyp(itype(i))
8524 itj=itortyp(itype(j))
8525 if (j.lt.nres-1) then
8526 itj1=itortyp(itype(j+1))
8530 itk=itortyp(itype(k))
8531 if (k.lt.nres-1) then
8532 itk1=itortyp(itype(k+1))
8536 itl=itortyp(itype(l))
8537 if (l.lt.nres-1) then
8538 itl1=itortyp(itype(l+1))
8542 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8543 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8544 cd & ' itl',itl,' itl1',itl1
8547 s1=dip(3,jj,i)*dip(3,kk,k)
8549 s1=dip(2,jj,j)*dip(2,kk,l)
8552 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8553 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8555 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8556 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8558 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8559 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8561 call transpose2(EUg(1,1,k),auxmat(1,1))
8562 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8563 vv(1)=pizda(1,1)-pizda(2,2)
8564 vv(2)=pizda(2,1)+pizda(1,2)
8565 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8566 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8568 eello6_graph4=-(s1+s2+s3+s4)
8570 eello6_graph4=-(s2+s3+s4)
8572 C Derivatives in gamma(i-1)
8576 s1=dipderg(2,jj,i)*dip(3,kk,k)
8578 s1=dipderg(4,jj,j)*dip(2,kk,l)
8581 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8583 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8584 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8586 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8587 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8589 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8590 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8591 cd write (2,*) 'turn6 derivatives'
8593 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8595 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8599 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8601 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8605 C Derivatives in gamma(k-1)
8608 s1=dip(3,jj,i)*dipderg(2,kk,k)
8610 s1=dip(2,jj,j)*dipderg(4,kk,l)
8613 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8614 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8616 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8617 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8619 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8620 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8622 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8623 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8624 vv(1)=pizda(1,1)-pizda(2,2)
8625 vv(2)=pizda(2,1)+pizda(1,2)
8626 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8627 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8629 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8631 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8635 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8637 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8640 C Derivatives in gamma(j-1) or gamma(l-1)
8641 if (l.eq.j+1 .and. l.gt.1) then
8642 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8643 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8644 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8645 vv(1)=pizda(1,1)-pizda(2,2)
8646 vv(2)=pizda(2,1)+pizda(1,2)
8647 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8648 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8649 else if (j.gt.1) then
8650 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8651 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8652 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8653 vv(1)=pizda(1,1)-pizda(2,2)
8654 vv(2)=pizda(2,1)+pizda(1,2)
8655 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8656 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8657 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8659 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8662 C Cartesian derivatives.
8669 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8671 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8675 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8677 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8681 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8683 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8685 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8686 & b1(1,itj1),auxvec(1))
8687 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8689 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8690 & b1(1,itl1),auxvec(1))
8691 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8693 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8695 vv(1)=pizda(1,1)-pizda(2,2)
8696 vv(2)=pizda(2,1)+pizda(1,2)
8697 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8699 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8701 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8704 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8707 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8710 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8712 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8714 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8718 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8720 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8723 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8725 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8733 c----------------------------------------------------------------------------
8734 double precision function eello_turn6(i,jj,kk)
8735 implicit real*8 (a-h,o-z)
8736 include 'DIMENSIONS'
8737 include 'COMMON.IOUNITS'
8738 include 'COMMON.CHAIN'
8739 include 'COMMON.DERIV'
8740 include 'COMMON.INTERACT'
8741 include 'COMMON.CONTACTS'
8742 include 'COMMON.TORSION'
8743 include 'COMMON.VAR'
8744 include 'COMMON.GEO'
8745 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8746 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8748 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8749 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8750 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8751 C the respective energy moment and not to the cluster cumulant.
8760 iti=itortyp(itype(i))
8761 itk=itortyp(itype(k))
8762 itk1=itortyp(itype(k+1))
8763 itl=itortyp(itype(l))
8764 itj=itortyp(itype(j))
8765 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8766 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
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,
8774 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8778 derx_turn(lll,kkk,iii)=0.0d0
8785 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8787 cd write (2,*) 'eello6_5',eello6_5
8789 call transpose2(AEA(1,1,1),auxmat(1,1))
8790 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8791 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8792 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8794 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8795 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8796 s2 = scalar2(b1(1,itk),vtemp1(1))
8798 call transpose2(AEA(1,1,2),atemp(1,1))
8799 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8800 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8801 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8803 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8804 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8805 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8807 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8808 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8809 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8810 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8811 ss13 = scalar2(b1(1,itk),vtemp4(1))
8812 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8814 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8820 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8821 C Derivatives in gamma(i+2)
8825 call transpose2(AEA(1,1,1),auxmatd(1,1))
8826 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8827 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8828 call transpose2(AEAderg(1,1,2),atempd(1,1))
8829 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8830 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8832 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8833 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8834 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8840 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8841 C Derivatives in gamma(i+3)
8843 call transpose2(AEA(1,1,1),auxmatd(1,1))
8844 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8845 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8846 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8848 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8849 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8850 s2d = scalar2(b1(1,itk),vtemp1d(1))
8852 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8853 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8855 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8857 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8858 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8859 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8867 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8868 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8870 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8871 & -0.5d0*ekont*(s2d+s12d)
8873 C Derivatives in gamma(i+4)
8874 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8875 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8876 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8878 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8879 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8880 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8888 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8890 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8892 C Derivatives in gamma(i+5)
8894 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8895 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8896 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8898 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8899 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8900 s2d = scalar2(b1(1,itk),vtemp1d(1))
8902 call transpose2(AEA(1,1,2),atempd(1,1))
8903 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8904 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8906 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8907 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8909 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8910 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8911 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8919 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8920 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8922 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8923 & -0.5d0*ekont*(s2d+s12d)
8925 C Cartesian derivatives
8930 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8931 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8932 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8934 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8935 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8937 s2d = scalar2(b1(1,itk),vtemp1d(1))
8939 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8940 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8941 s8d = -(atempd(1,1)+atempd(2,2))*
8942 & scalar2(cc(1,1,itl),vtemp2(1))
8944 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8946 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8947 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8954 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8957 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8961 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8962 & - 0.5d0*(s8d+s12d)
8964 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8973 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8975 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8976 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8977 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8978 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8979 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8981 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8982 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8983 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8987 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8988 cd & 16*eel_turn6_num
8990 if (j.lt.nres-1) then
8997 if (l.lt.nres-1) then
9005 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9006 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9007 cgrad ghalf=0.5d0*ggg1(ll)
9009 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9010 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9011 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9012 & +ekont*derx_turn(ll,2,1)
9013 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9014 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9015 & +ekont*derx_turn(ll,4,1)
9016 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9017 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9018 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9019 cgrad ghalf=0.5d0*ggg2(ll)
9021 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9022 & +ekont*derx_turn(ll,2,2)
9023 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9024 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9025 & +ekont*derx_turn(ll,4,2)
9026 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9027 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9028 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9033 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9038 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9044 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9049 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9053 cd write (2,*) iii,g_corr6_loc(iii)
9055 eello_turn6=ekont*eel_turn6
9056 cd write (2,*) 'ekont',ekont
9057 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9061 C-----------------------------------------------------------------------------
9062 double precision function scalar(u,v)
9063 !DIR$ INLINEALWAYS scalar
9065 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9068 double precision u(3),v(3)
9069 cd double precision sc
9077 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9080 crc-------------------------------------------------
9081 SUBROUTINE MATVEC2(A1,V1,V2)
9082 !DIR$ INLINEALWAYS MATVEC2
9084 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9086 implicit real*8 (a-h,o-z)
9087 include 'DIMENSIONS'
9088 DIMENSION A1(2,2),V1(2),V2(2)
9092 c 3 VI=VI+A1(I,K)*V1(K)
9096 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9097 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9102 C---------------------------------------
9103 SUBROUTINE MATMAT2(A1,A2,A3)
9105 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9107 implicit real*8 (a-h,o-z)
9108 include 'DIMENSIONS'
9109 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9110 c DIMENSION AI3(2,2)
9114 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9120 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9121 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9122 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9123 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9131 c-------------------------------------------------------------------------
9132 double precision function scalar2(u,v)
9133 !DIR$ INLINEALWAYS scalar2
9135 double precision u(2),v(2)
9138 scalar2=u(1)*v(1)+u(2)*v(2)
9142 C-----------------------------------------------------------------------------
9144 subroutine transpose2(a,at)
9145 !DIR$ INLINEALWAYS transpose2
9147 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9150 double precision a(2,2),at(2,2)
9157 c--------------------------------------------------------------------------
9158 subroutine transpose(n,a,at)
9161 double precision a(n,n),at(n,n)
9169 C---------------------------------------------------------------------------
9170 subroutine prodmat3(a1,a2,kk,transp,prod)
9171 !DIR$ INLINEALWAYS prodmat3
9173 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9177 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9179 crc double precision auxmat(2,2),prod_(2,2)
9182 crc call transpose2(kk(1,1),auxmat(1,1))
9183 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9184 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9186 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9187 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9188 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9189 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9190 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9191 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9192 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9193 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9196 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9197 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9199 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9200 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9201 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9202 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9203 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9204 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9205 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9206 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9209 c call transpose2(a2(1,1),a2t(1,1))
9212 crc print *,((prod_(i,j),i=1,2),j=1,2)
9213 crc print *,((prod(i,j),i=1,2),j=1,2)