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.
135 cmc Sep-06: egb takes care of dynamic ss bonds too
137 c if (dyn_ss) call dyn_set_nss
139 c print *,"Processor",myrank," computed USCSC"
150 time_vec=time_vec+MPI_Wtime()-time01
152 time_vec=time_vec+tcpu()-time01
155 c print *,"Processor",myrank," left VEC_AND_DERIV"
158 if (welec.gt.0d0.or.wvdwpp.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 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
164 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
165 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
166 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
168 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
177 c write (iout,*) "Soft-spheer ELEC potential"
178 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
181 c print *,"Processor",myrank," computed UELEC"
183 C Calculate excluded-volume interaction energy between peptide groups
188 call escp(evdw2,evdw2_14)
194 c write (iout,*) "Soft-sphere SCP potential"
195 call escp_soft_sphere(evdw2,evdw2_14)
198 c Calculate the bond-stretching energy
202 C Calculate the disulfide-bridge and other energy and the contributions
203 C from other distance constraints.
204 cd print *,'Calling EHPB'
206 cd print *,'EHPB exitted succesfully.'
208 C Calculate the virtual-bond-angle energy.
210 if (wang.gt.0d0) then
215 c print *,"Processor",myrank," computed UB"
217 C Calculate the SC local energy.
220 c print *,"Processor",myrank," computed USC"
222 C Calculate the virtual-bond torsional energy.
224 cd print *,'nterm=',nterm
226 call etor(etors,edihcnstr)
231 c print *,"Processor",myrank," computed Utor"
233 C 6/23/01 Calculate double-torsional energy
235 if (wtor_d.gt.0) then
240 c print *,"Processor",myrank," computed Utord"
242 C 21/5/07 Calculate local sicdechain correlation energy
244 if (wsccor.gt.0.0d0) then
245 call eback_sc_corr(esccor)
249 c print *,"Processor",myrank," computed Usccorr"
251 C 12/1/95 Multi-body terms
255 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
256 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
257 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
258 cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
259 cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
266 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
267 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
268 cd write (iout,*) "multibody_hb ecorr",ecorr
270 c print *,"Processor",myrank," computed Ucorr"
272 C If performing constraint dynamics, call the constraint energy
273 C after the equilibration time
274 if(usampl.and.totT.gt.eq_time) then
283 time_enecalc=time_enecalc+MPI_Wtime()-time00
285 time_enecalc=time_enecalc+tcpu()-time00
288 c print *,"Processor",myrank," computed Uconstr"
301 energia(2)=evdw2-evdw2_14
318 energia(8)=eello_turn3
319 energia(9)=eello_turn4
326 energia(19)=edihcnstr
328 energia(20)=Uconst+Uconst_back
332 c print *," Processor",myrank," calls SUM_ENERGY"
333 call sum_energy(energia,.true.)
334 if (dyn_ss) call dyn_set_nss
335 c print *," Processor",myrank," left SUM_ENERGY"
338 time_sumene=time_sumene+MPI_Wtime()-time00
340 time_sumene=time_sumene+tcpu()-time00
345 c-------------------------------------------------------------------------------
346 subroutine sum_energy(energia,reduce)
347 implicit real*8 (a-h,o-z)
352 cMS$ATTRIBUTES C :: proc_proc
358 include 'COMMON.SETUP'
359 include 'COMMON.IOUNITS'
360 double precision energia(0:n_ene),enebuff(0:n_ene+1)
361 include 'COMMON.FFIELD'
362 include 'COMMON.DERIV'
363 include 'COMMON.INTERACT'
364 include 'COMMON.SBRIDGE'
365 include 'COMMON.CHAIN'
367 include 'COMMON.CONTROL'
368 include 'COMMON.TIME1'
371 if (nfgtasks.gt.1 .and. reduce) then
373 write (iout,*) "energies before REDUCE"
374 call enerprint(energia)
378 enebuff(i)=energia(i)
381 call MPI_Barrier(FG_COMM,IERR)
382 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
384 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
385 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
387 write (iout,*) "energies after REDUCE"
388 call enerprint(energia)
391 time_Reduce=time_Reduce+MPI_Wtime()-time00
393 if (fg_rank.eq.0) then
396 evdw=energia(22)+wsct*energia(23)
401 evdw2=energia(2)+energia(18)
417 eello_turn3=energia(8)
418 eello_turn4=energia(9)
425 edihcnstr=energia(19)
430 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
431 & +wang*ebe+wtor*etors+wscloc*escloc
432 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
433 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
434 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
435 & +wbond*estr+Uconst+wsccor*esccor
437 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
438 & +wang*ebe+wtor*etors+wscloc*escloc
439 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
440 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
441 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
442 & +wbond*estr+Uconst+wsccor*esccor
448 if (isnan(etot).ne.0) energia(0)=1.0d+99
450 if (isnan(etot)) energia(0)=1.0d+99
455 idumm=proc_proc(etot,i)
457 call proc_proc(etot,i)
459 if(i.eq.1)energia(0)=1.0d+99
466 c-------------------------------------------------------------------------------
467 subroutine sum_gradient
468 implicit real*8 (a-h,o-z)
473 cMS$ATTRIBUTES C :: proc_proc
479 double precision gradbufc(3,maxres),gradbufx(3,maxres),
480 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
481 include 'COMMON.SETUP'
482 include 'COMMON.IOUNITS'
483 include 'COMMON.FFIELD'
484 include 'COMMON.DERIV'
485 include 'COMMON.INTERACT'
486 include 'COMMON.SBRIDGE'
487 include 'COMMON.CHAIN'
489 include 'COMMON.CONTROL'
490 include 'COMMON.TIME1'
491 include 'COMMON.MAXGRAD'
492 include 'COMMON.SCCOR'
501 write (iout,*) "sum_gradient gvdwc, gvdwx"
503 write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
504 & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
505 & (gvdwcT(j,i),j=1,3)
510 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
511 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
512 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
515 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
516 C in virtual-bond-vector coordinates
519 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
521 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
522 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
524 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
526 c write (iout,'(i5,3f10.5,2x,f10.5)')
527 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
529 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
531 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
532 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
541 gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
542 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
543 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
544 & wel_loc*gel_loc_long(j,i)+
545 & wcorr*gradcorr_long(j,i)+
546 & wcorr5*gradcorr5_long(j,i)+
547 & wcorr6*gradcorr6_long(j,i)+
548 & wturn6*gcorr6_turn_long(j,i)+
555 gradbufc(j,i)=wsc*gvdwc(j,i)+
556 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
557 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
558 & wel_loc*gel_loc_long(j,i)+
559 & wcorr*gradcorr_long(j,i)+
560 & wcorr5*gradcorr5_long(j,i)+
561 & wcorr6*gradcorr6_long(j,i)+
562 & wturn6*gcorr6_turn_long(j,i)+
570 gradbufc(j,i)=wsc*gvdwc(j,i)+
571 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
572 & welec*gelc_long(j,i)+
574 & wel_loc*gel_loc_long(j,i)+
575 & wcorr*gradcorr_long(j,i)+
576 & wcorr5*gradcorr5_long(j,i)+
577 & wcorr6*gradcorr6_long(j,i)+
578 & wturn6*gcorr6_turn_long(j,i)+
584 if (nfgtasks.gt.1) then
587 write (iout,*) "gradbufc before allreduce"
589 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
595 gradbufc_sum(j,i)=gradbufc(j,i)
598 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
599 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
600 c time_reduce=time_reduce+MPI_Wtime()-time00
602 c write (iout,*) "gradbufc_sum after allreduce"
604 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
609 c time_allreduce=time_allreduce+MPI_Wtime()-time00
617 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
618 write (iout,*) (i," jgrad_start",jgrad_start(i),
619 & " jgrad_end ",jgrad_end(i),
620 & i=igrad_start,igrad_end)
623 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
624 c do not parallelize this part.
626 c do i=igrad_start,igrad_end
627 c do j=jgrad_start(i),jgrad_end(i)
629 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
634 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
638 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
642 write (iout,*) "gradbufc after summing"
644 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
651 write (iout,*) "gradbufc"
653 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
659 gradbufc_sum(j,i)=gradbufc(j,i)
664 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
668 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
673 c gradbufc(k,i)=0.0d0
677 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
682 write (iout,*) "gradbufc after summing"
684 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
692 gradbufc(k,nres)=0.0d0
697 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
698 & wel_loc*gel_loc(j,i)+
699 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
700 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
701 & wel_loc*gel_loc_long(j,i)+
702 & wcorr*gradcorr_long(j,i)+
703 & wcorr5*gradcorr5_long(j,i)+
704 & wcorr6*gradcorr6_long(j,i)+
705 & wturn6*gcorr6_turn_long(j,i))+
707 & wcorr*gradcorr(j,i)+
708 & wturn3*gcorr3_turn(j,i)+
709 & wturn4*gcorr4_turn(j,i)+
710 & wcorr5*gradcorr5(j,i)+
711 & wcorr6*gradcorr6(j,i)+
712 & wturn6*gcorr6_turn(j,i)+
713 & wsccor*gsccorc(j,i)
714 & +wscloc*gscloc(j,i)
716 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
717 & wel_loc*gel_loc(j,i)+
718 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
719 & welec*gelc_long(j,i)+
720 & wel_loc*gel_loc_long(j,i)+
721 & wcorr*gcorr_long(j,i)+
722 & wcorr5*gradcorr5_long(j,i)+
723 & wcorr6*gradcorr6_long(j,i)+
724 & wturn6*gcorr6_turn_long(j,i))+
726 & wcorr*gradcorr(j,i)+
727 & wturn3*gcorr3_turn(j,i)+
728 & wturn4*gcorr4_turn(j,i)+
729 & wcorr5*gradcorr5(j,i)+
730 & wcorr6*gradcorr6(j,i)+
731 & wturn6*gcorr6_turn(j,i)+
732 & wsccor*gsccorc(j,i)
733 & +wscloc*gscloc(j,i)
736 gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
737 & wscp*gradx_scp(j,i)+
739 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
740 & wsccor*gsccorx(j,i)
741 & +wscloc*gsclocx(j,i)
743 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
745 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
746 & wsccor*gsccorx(j,i)
747 & +wscloc*gsclocx(j,i)
752 write (iout,*) "gloc before adding corr"
754 write (iout,*) i,gloc(i,icg)
758 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
759 & +wcorr5*g_corr5_loc(i)
760 & +wcorr6*g_corr6_loc(i)
761 & +wturn4*gel_loc_turn4(i)
762 & +wturn3*gel_loc_turn3(i)
763 & +wturn6*gel_loc_turn6(i)
764 & +wel_loc*gel_loc_loc(i)
767 write (iout,*) "gloc after adding corr"
769 write (iout,*) i,gloc(i,icg)
773 if (nfgtasks.gt.1) then
776 gradbufc(j,i)=gradc(j,i,icg)
777 gradbufx(j,i)=gradx(j,i,icg)
781 glocbuf(i)=gloc(i,icg)
784 write (iout,*) "gloc_sc before reduce"
787 write (iout,*) i,j,gloc_sc(j,i,icg)
793 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
797 call MPI_Barrier(FG_COMM,IERR)
798 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
800 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
801 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
802 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
803 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
804 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
805 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
806 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
807 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
808 time_reduce=time_reduce+MPI_Wtime()-time00
810 write (iout,*) "gloc_sc after reduce"
813 write (iout,*) i,j,gloc_sc(j,i,icg)
818 write (iout,*) "gloc after reduce"
820 write (iout,*) i,gloc(i,icg)
825 if (gnorm_check) then
827 c Compute the maximum elements of the gradient
837 gcorr3_turn_max=0.0d0
838 gcorr4_turn_max=0.0d0
841 gcorr6_turn_max=0.0d0
851 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
852 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
854 gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
855 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
857 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
858 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
859 & gvdwc_scp_max=gvdwc_scp_norm
860 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
861 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
862 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
863 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
864 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
865 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
866 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
867 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
868 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
869 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
870 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
871 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
872 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
874 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
875 & gcorr3_turn_max=gcorr3_turn_norm
876 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
878 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
879 & gcorr4_turn_max=gcorr4_turn_norm
880 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
881 if (gradcorr5_norm.gt.gradcorr5_max)
882 & gradcorr5_max=gradcorr5_norm
883 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
884 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
885 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
887 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
888 & gcorr6_turn_max=gcorr6_turn_norm
889 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
890 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
891 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
892 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
893 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
894 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
896 gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
897 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
899 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
900 if (gradx_scp_norm.gt.gradx_scp_max)
901 & gradx_scp_max=gradx_scp_norm
902 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
903 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
904 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
905 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
906 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
907 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
908 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
909 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
913 open(istat,file=statname,position="append")
915 open(istat,file=statname,access="append")
917 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
918 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
919 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
920 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
921 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
922 & gsccorx_max,gsclocx_max
924 if (gvdwc_max.gt.1.0d4) then
925 write (iout,*) "gvdwc gvdwx gradb gradbx"
927 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
928 & gradb(j,i),gradbx(j,i),j=1,3)
930 call pdbout(0.0d0,'cipiszcze',iout)
936 write (iout,*) "gradc gradx gloc"
938 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
939 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
944 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
946 time_sumgradient=time_sumgradient+tcpu()-time01
951 c-------------------------------------------------------------------------------
952 subroutine rescale_weights(t_bath)
953 implicit real*8 (a-h,o-z)
955 include 'COMMON.IOUNITS'
956 include 'COMMON.FFIELD'
957 include 'COMMON.SBRIDGE'
958 double precision kfac /2.4d0/
959 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
961 c facT=2*temp0/(t_bath+temp0)
962 if (rescale_mode.eq.0) then
968 else if (rescale_mode.eq.1) then
969 facT=kfac/(kfac-1.0d0+t_bath/temp0)
970 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
971 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
972 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
973 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
974 else if (rescale_mode.eq.2) then
980 facT=licznik/dlog(dexp(x)+dexp(-x))
981 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
982 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
983 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
984 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
986 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
987 write (*,*) "Wrong RESCALE_MODE",rescale_mode
989 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
993 welec=weights(3)*fact
994 wcorr=weights(4)*fact3
995 wcorr5=weights(5)*fact4
996 wcorr6=weights(6)*fact5
997 wel_loc=weights(7)*fact2
998 wturn3=weights(8)*fact2
999 wturn4=weights(9)*fact3
1000 wturn6=weights(10)*fact5
1001 wtor=weights(13)*fact
1002 wtor_d=weights(14)*fact2
1003 wsccor=weights(21)*fact
1006 wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1010 C------------------------------------------------------------------------
1011 subroutine enerprint(energia)
1012 implicit real*8 (a-h,o-z)
1013 include 'DIMENSIONS'
1014 include 'COMMON.IOUNITS'
1015 include 'COMMON.FFIELD'
1016 include 'COMMON.SBRIDGE'
1018 double precision energia(0:n_ene)
1021 evdw=energia(22)+wsct*energia(23)
1027 evdw2=energia(2)+energia(18)
1039 eello_turn3=energia(8)
1040 eello_turn4=energia(9)
1041 eello_turn6=energia(10)
1047 edihcnstr=energia(19)
1052 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1053 & estr,wbond,ebe,wang,
1054 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1056 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1057 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1058 & edihcnstr,ebr*nss,
1060 10 format (/'Virtual-chain energies:'//
1061 & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
1062 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
1063 & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
1064 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
1065 & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
1066 & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
1067 & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
1068 & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
1069 & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
1070 & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
1071 & ' (SS bridges & dist. cnstr.)'/
1072 & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1073 & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1074 & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1075 & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
1076 & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
1077 & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
1078 & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
1079 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
1080 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1081 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1082 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1083 & 'ETOT= ',1pE16.6,' (total)')
1085 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1086 & estr,wbond,ebe,wang,
1087 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1089 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1090 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1091 & ebr*nss,Uconst,etot
1092 10 format (/'Virtual-chain energies:'//
1093 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1094 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1095 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1096 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1097 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1098 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1099 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1100 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1101 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1102 & ' (SS bridges & dist. cnstr.)'/
1103 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1104 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1105 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1106 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1107 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1108 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1109 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1110 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1111 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1112 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1113 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1114 & 'ETOT= ',1pE16.6,' (total)')
1118 C-----------------------------------------------------------------------
1119 subroutine elj(evdw,evdw_p,evdw_m)
1121 C This subroutine calculates the interaction energy of nonbonded side chains
1122 C assuming the LJ potential of interaction.
1124 implicit real*8 (a-h,o-z)
1125 include 'DIMENSIONS'
1126 parameter (accur=1.0d-10)
1127 include 'COMMON.GEO'
1128 include 'COMMON.VAR'
1129 include 'COMMON.LOCAL'
1130 include 'COMMON.CHAIN'
1131 include 'COMMON.DERIV'
1132 include 'COMMON.INTERACT'
1133 include 'COMMON.TORSION'
1134 include 'COMMON.SBRIDGE'
1135 include 'COMMON.NAMES'
1136 include 'COMMON.IOUNITS'
1137 include 'COMMON.CONTACTS'
1139 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1141 do i=iatsc_s,iatsc_e
1150 C Calculate SC interaction energy.
1152 do iint=1,nint_gr(i)
1153 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1154 cd & 'iend=',iend(i,iint)
1155 do j=istart(i,iint),iend(i,iint)
1160 C Change 12/1/95 to calculate four-body interactions
1161 rij=xj*xj+yj*yj+zj*zj
1163 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1164 eps0ij=eps(itypi,itypj)
1166 e1=fac*fac*aa(itypi,itypj)
1167 e2=fac*bb(itypi,itypj)
1169 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1170 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1171 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1172 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1173 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1174 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1176 if (bb(itypi,itypj).gt.0) then
1177 evdw_p=evdw_p+evdwij
1179 evdw_m=evdw_m+evdwij
1185 C Calculate the components of the gradient in DC and X
1187 fac=-rrij*(e1+evdwij)
1192 if (bb(itypi,itypj).gt.0.0d0) then
1194 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1195 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1196 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1197 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1201 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1202 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1203 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1204 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1209 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1210 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1211 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1212 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1217 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1221 C 12/1/95, revised on 5/20/97
1223 C Calculate the contact function. The ith column of the array JCONT will
1224 C contain the numbers of atoms that make contacts with the atom I (of numbers
1225 C greater than I). The arrays FACONT and GACONT will contain the values of
1226 C the contact function and its derivative.
1228 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1229 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1230 C Uncomment next line, if the correlation interactions are contact function only
1231 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1233 sigij=sigma(itypi,itypj)
1234 r0ij=rs0(itypi,itypj)
1236 C Check whether the SC's are not too far to make a contact.
1239 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1240 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1242 if (fcont.gt.0.0D0) then
1243 C If the SC-SC distance if close to sigma, apply spline.
1244 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1245 cAdam & fcont1,fprimcont1)
1246 cAdam fcont1=1.0d0-fcont1
1247 cAdam if (fcont1.gt.0.0d0) then
1248 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1249 cAdam fcont=fcont*fcont1
1251 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1252 cga eps0ij=1.0d0/dsqrt(eps0ij)
1254 cga gg(k)=gg(k)*eps0ij
1256 cga eps0ij=-evdwij*eps0ij
1257 C Uncomment for AL's type of SC correlation interactions.
1258 cadam eps0ij=-evdwij
1259 num_conti=num_conti+1
1260 jcont(num_conti,i)=j
1261 facont(num_conti,i)=fcont*eps0ij
1262 fprimcont=eps0ij*fprimcont/rij
1264 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1265 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1266 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1267 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1268 gacont(1,num_conti,i)=-fprimcont*xj
1269 gacont(2,num_conti,i)=-fprimcont*yj
1270 gacont(3,num_conti,i)=-fprimcont*zj
1271 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1272 cd write (iout,'(2i3,3f10.5)')
1273 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1279 num_cont(i)=num_conti
1283 gvdwc(j,i)=expon*gvdwc(j,i)
1284 gvdwx(j,i)=expon*gvdwx(j,i)
1287 C******************************************************************************
1291 C To save time, the factor of EXPON has been extracted from ALL components
1292 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1295 C******************************************************************************
1298 C-----------------------------------------------------------------------------
1299 subroutine eljk(evdw,evdw_p,evdw_m)
1301 C This subroutine calculates the interaction energy of nonbonded side chains
1302 C assuming the LJK potential of interaction.
1304 implicit real*8 (a-h,o-z)
1305 include 'DIMENSIONS'
1306 include 'COMMON.GEO'
1307 include 'COMMON.VAR'
1308 include 'COMMON.LOCAL'
1309 include 'COMMON.CHAIN'
1310 include 'COMMON.DERIV'
1311 include 'COMMON.INTERACT'
1312 include 'COMMON.IOUNITS'
1313 include 'COMMON.NAMES'
1316 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1318 do i=iatsc_s,iatsc_e
1325 C Calculate SC interaction energy.
1327 do iint=1,nint_gr(i)
1328 do j=istart(i,iint),iend(i,iint)
1333 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1334 fac_augm=rrij**expon
1335 e_augm=augm(itypi,itypj)*fac_augm
1336 r_inv_ij=dsqrt(rrij)
1338 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1339 fac=r_shift_inv**expon
1340 e1=fac*fac*aa(itypi,itypj)
1341 e2=fac*bb(itypi,itypj)
1343 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1344 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1345 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1346 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1347 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1348 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1349 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1351 if (bb(itypi,itypj).gt.0) then
1352 evdw_p=evdw_p+evdwij
1354 evdw_m=evdw_m+evdwij
1360 C Calculate the components of the gradient in DC and X
1362 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1367 if (bb(itypi,itypj).gt.0.0d0) then
1369 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1370 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1371 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1372 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1376 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1377 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1378 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1379 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1384 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1385 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1386 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1387 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1392 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1400 gvdwc(j,i)=expon*gvdwc(j,i)
1401 gvdwx(j,i)=expon*gvdwx(j,i)
1406 C-----------------------------------------------------------------------------
1407 subroutine ebp(evdw,evdw_p,evdw_m)
1409 C This subroutine calculates the interaction energy of nonbonded side chains
1410 C assuming the Berne-Pechukas potential of interaction.
1412 implicit real*8 (a-h,o-z)
1413 include 'DIMENSIONS'
1414 include 'COMMON.GEO'
1415 include 'COMMON.VAR'
1416 include 'COMMON.LOCAL'
1417 include 'COMMON.CHAIN'
1418 include 'COMMON.DERIV'
1419 include 'COMMON.NAMES'
1420 include 'COMMON.INTERACT'
1421 include 'COMMON.IOUNITS'
1422 include 'COMMON.CALC'
1423 common /srutu/ icall
1424 c double precision rrsave(maxdim)
1427 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1429 c if (icall.eq.0) then
1435 do i=iatsc_s,iatsc_e
1441 dxi=dc_norm(1,nres+i)
1442 dyi=dc_norm(2,nres+i)
1443 dzi=dc_norm(3,nres+i)
1444 c dsci_inv=dsc_inv(itypi)
1445 dsci_inv=vbld_inv(i+nres)
1447 C Calculate SC interaction energy.
1449 do iint=1,nint_gr(i)
1450 do j=istart(i,iint),iend(i,iint)
1453 c dscj_inv=dsc_inv(itypj)
1454 dscj_inv=vbld_inv(j+nres)
1455 chi1=chi(itypi,itypj)
1456 chi2=chi(itypj,itypi)
1463 alf12=0.5D0*(alf1+alf2)
1464 C For diagnostics only!!!
1477 dxj=dc_norm(1,nres+j)
1478 dyj=dc_norm(2,nres+j)
1479 dzj=dc_norm(3,nres+j)
1480 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1481 cd if (icall.eq.0) then
1487 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1489 C Calculate whole angle-dependent part of epsilon and contributions
1490 C to its derivatives
1491 fac=(rrij*sigsq)**expon2
1492 e1=fac*fac*aa(itypi,itypj)
1493 e2=fac*bb(itypi,itypj)
1494 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1495 eps2der=evdwij*eps3rt
1496 eps3der=evdwij*eps2rt
1497 evdwij=evdwij*eps2rt*eps3rt
1499 if (bb(itypi,itypj).gt.0) then
1500 evdw_p=evdw_p+evdwij
1502 evdw_m=evdw_m+evdwij
1508 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1509 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1510 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1511 cd & restyp(itypi),i,restyp(itypj),j,
1512 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1513 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1514 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1517 C Calculate gradient components.
1518 e1=e1*eps1*eps2rt**2*eps3rt**2
1519 fac=-expon*(e1+evdwij)
1522 C Calculate radial part of the gradient
1526 C Calculate the angular part of the gradient and sum add the contributions
1527 C to the appropriate components of the Cartesian gradient.
1529 if (bb(itypi,itypj).gt.0) then
1543 C-----------------------------------------------------------------------------
1544 subroutine egb(evdw,evdw_p,evdw_m)
1546 C This subroutine calculates the interaction energy of nonbonded side chains
1547 C assuming the Gay-Berne potential of interaction.
1549 implicit real*8 (a-h,o-z)
1550 include 'DIMENSIONS'
1551 include 'COMMON.GEO'
1552 include 'COMMON.VAR'
1553 include 'COMMON.LOCAL'
1554 include 'COMMON.CHAIN'
1555 include 'COMMON.DERIV'
1556 include 'COMMON.NAMES'
1557 include 'COMMON.INTERACT'
1558 include 'COMMON.IOUNITS'
1559 include 'COMMON.CALC'
1560 include 'COMMON.CONTROL'
1561 include 'COMMON.SBRIDGE'
1564 ccccc energy_dec=.false.
1565 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1570 c if (icall.eq.0) lprn=.false.
1572 do i=iatsc_s,iatsc_e
1578 dxi=dc_norm(1,nres+i)
1579 dyi=dc_norm(2,nres+i)
1580 dzi=dc_norm(3,nres+i)
1581 c dsci_inv=dsc_inv(itypi)
1582 dsci_inv=vbld_inv(i+nres)
1583 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1584 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1586 C Calculate SC interaction energy.
1588 do iint=1,nint_gr(i)
1589 do j=istart(i,iint),iend(i,iint)
1590 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1591 call dyn_ssbond_ene(i,j,evdwij)
1593 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
1594 & 'evdw',i,j,evdwij,' ss'
1598 c dscj_inv=dsc_inv(itypj)
1599 dscj_inv=vbld_inv(j+nres)
1600 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1601 c & 1.0d0/vbld(j+nres)
1602 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1603 sig0ij=sigma(itypi,itypj)
1604 chi1=chi(itypi,itypj)
1605 chi2=chi(itypj,itypi)
1612 alf12=0.5D0*(alf1+alf2)
1613 C For diagnostics only!!!
1626 dxj=dc_norm(1,nres+j)
1627 dyj=dc_norm(2,nres+j)
1628 dzj=dc_norm(3,nres+j)
1629 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1630 c write (iout,*) "j",j," dc_norm",
1631 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1632 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1634 C Calculate angle-dependent terms of energy and contributions to their
1638 sig=sig0ij*dsqrt(sigsq)
1639 rij_shift=1.0D0/rij-sig+sig0ij
1640 c for diagnostics; uncomment
1641 c rij_shift=1.2*sig0ij
1642 C I hate to put IF's in the loops, but here don't have another choice!!!!
1643 if (rij_shift.le.0.0D0) then
1645 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1646 cd & restyp(itypi),i,restyp(itypj),j,
1647 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1651 c---------------------------------------------------------------
1652 rij_shift=1.0D0/rij_shift
1653 fac=rij_shift**expon
1654 e1=fac*fac*aa(itypi,itypj)
1655 e2=fac*bb(itypi,itypj)
1656 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1657 eps2der=evdwij*eps3rt
1658 eps3der=evdwij*eps2rt
1659 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1660 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1661 evdwij=evdwij*eps2rt*eps3rt
1663 if (bb(itypi,itypj).gt.0) then
1664 evdw_p=evdw_p+evdwij
1666 evdw_m=evdw_m+evdwij
1672 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1673 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1674 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1675 & restyp(itypi),i,restyp(itypj),j,
1676 & epsi,sigm,chi1,chi2,chip1,chip2,
1677 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1678 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1682 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1685 C Calculate gradient components.
1686 e1=e1*eps1*eps2rt**2*eps3rt**2
1687 fac=-expon*(e1+evdwij)*rij_shift
1691 C Calculate the radial part of the gradient
1695 C Calculate angular part of the gradient.
1697 if (bb(itypi,itypj).gt.0) then
1709 c write (iout,*) "Number of loop steps in EGB:",ind
1710 cccc energy_dec=.false.
1713 C-----------------------------------------------------------------------------
1714 subroutine egbv(evdw,evdw_p,evdw_m)
1716 C This subroutine calculates the interaction energy of nonbonded side chains
1717 C assuming the Gay-Berne-Vorobjev potential of interaction.
1719 implicit real*8 (a-h,o-z)
1720 include 'DIMENSIONS'
1721 include 'COMMON.GEO'
1722 include 'COMMON.VAR'
1723 include 'COMMON.LOCAL'
1724 include 'COMMON.CHAIN'
1725 include 'COMMON.DERIV'
1726 include 'COMMON.NAMES'
1727 include 'COMMON.INTERACT'
1728 include 'COMMON.IOUNITS'
1729 include 'COMMON.CALC'
1730 common /srutu/ icall
1733 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1736 c if (icall.eq.0) lprn=.true.
1738 do i=iatsc_s,iatsc_e
1744 dxi=dc_norm(1,nres+i)
1745 dyi=dc_norm(2,nres+i)
1746 dzi=dc_norm(3,nres+i)
1747 c dsci_inv=dsc_inv(itypi)
1748 dsci_inv=vbld_inv(i+nres)
1750 C Calculate SC interaction energy.
1752 do iint=1,nint_gr(i)
1753 do j=istart(i,iint),iend(i,iint)
1756 c dscj_inv=dsc_inv(itypj)
1757 dscj_inv=vbld_inv(j+nres)
1758 sig0ij=sigma(itypi,itypj)
1759 r0ij=r0(itypi,itypj)
1760 chi1=chi(itypi,itypj)
1761 chi2=chi(itypj,itypi)
1768 alf12=0.5D0*(alf1+alf2)
1769 C For diagnostics only!!!
1782 dxj=dc_norm(1,nres+j)
1783 dyj=dc_norm(2,nres+j)
1784 dzj=dc_norm(3,nres+j)
1785 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1787 C Calculate angle-dependent terms of energy and contributions to their
1791 sig=sig0ij*dsqrt(sigsq)
1792 rij_shift=1.0D0/rij-sig+r0ij
1793 C I hate to put IF's in the loops, but here don't have another choice!!!!
1794 if (rij_shift.le.0.0D0) then
1799 c---------------------------------------------------------------
1800 rij_shift=1.0D0/rij_shift
1801 fac=rij_shift**expon
1802 e1=fac*fac*aa(itypi,itypj)
1803 e2=fac*bb(itypi,itypj)
1804 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1805 eps2der=evdwij*eps3rt
1806 eps3der=evdwij*eps2rt
1807 fac_augm=rrij**expon
1808 e_augm=augm(itypi,itypj)*fac_augm
1809 evdwij=evdwij*eps2rt*eps3rt
1811 if (bb(itypi,itypj).gt.0) then
1812 evdw_p=evdw_p+evdwij+e_augm
1814 evdw_m=evdw_m+evdwij+e_augm
1817 evdw=evdw+evdwij+e_augm
1820 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1821 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1822 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1823 & restyp(itypi),i,restyp(itypj),j,
1824 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1825 & chi1,chi2,chip1,chip2,
1826 & eps1,eps2rt**2,eps3rt**2,
1827 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1830 C Calculate gradient components.
1831 e1=e1*eps1*eps2rt**2*eps3rt**2
1832 fac=-expon*(e1+evdwij)*rij_shift
1834 fac=rij*fac-2*expon*rrij*e_augm
1835 C Calculate the radial part of the gradient
1839 C Calculate angular part of the gradient.
1841 if (bb(itypi,itypj).gt.0) then
1853 C-----------------------------------------------------------------------------
1854 subroutine sc_angular
1855 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1856 C om12. Called by ebp, egb, and egbv.
1858 include 'COMMON.CALC'
1859 include 'COMMON.IOUNITS'
1863 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1864 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1865 om12=dxi*dxj+dyi*dyj+dzi*dzj
1867 C Calculate eps1(om12) and its derivative in om12
1868 faceps1=1.0D0-om12*chiom12
1869 faceps1_inv=1.0D0/faceps1
1870 eps1=dsqrt(faceps1_inv)
1871 C Following variable is eps1*deps1/dom12
1872 eps1_om12=faceps1_inv*chiom12
1877 c write (iout,*) "om12",om12," eps1",eps1
1878 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1883 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1884 sigsq=1.0D0-facsig*faceps1_inv
1885 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1886 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1887 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1893 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1894 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1896 C Calculate eps2 and its derivatives in om1, om2, and om12.
1899 chipom12=chip12*om12
1900 facp=1.0D0-om12*chipom12
1902 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1903 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1904 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1905 C Following variable is the square root of eps2
1906 eps2rt=1.0D0-facp1*facp_inv
1907 C Following three variables are the derivatives of the square root of eps
1908 C in om1, om2, and om12.
1909 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1910 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1911 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1912 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1913 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1914 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1915 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1916 c & " eps2rt_om12",eps2rt_om12
1917 C Calculate whole angle-dependent part of epsilon and contributions
1918 C to its derivatives
1922 C----------------------------------------------------------------------------
1923 subroutine sc_grad_T
1924 implicit real*8 (a-h,o-z)
1925 include 'DIMENSIONS'
1926 include 'COMMON.CHAIN'
1927 include 'COMMON.DERIV'
1928 include 'COMMON.CALC'
1929 include 'COMMON.IOUNITS'
1930 double precision dcosom1(3),dcosom2(3)
1931 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1932 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1933 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1934 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1938 c eom12=evdwij*eps1_om12
1940 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1941 c & " sigder",sigder
1942 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1943 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1945 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1946 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1949 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1951 c write (iout,*) "gg",(gg(k),k=1,3)
1953 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1954 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1955 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1956 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1957 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1958 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1959 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1960 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1961 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1962 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1965 C Calculate the components of the gradient in DC and X
1969 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1973 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
1974 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
1979 C----------------------------------------------------------------------------
1981 implicit real*8 (a-h,o-z)
1982 include 'DIMENSIONS'
1983 include 'COMMON.CHAIN'
1984 include 'COMMON.DERIV'
1985 include 'COMMON.CALC'
1986 include 'COMMON.IOUNITS'
1987 double precision dcosom1(3),dcosom2(3)
1988 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1989 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1990 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1991 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1995 c eom12=evdwij*eps1_om12
1997 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1998 c & " sigder",sigder
1999 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2000 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2002 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2003 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2006 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2008 c write (iout,*) "gg",(gg(k),k=1,3)
2010 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2011 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2012 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2013 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2014 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2015 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2016 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2017 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2018 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2019 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2022 C Calculate the components of the gradient in DC and X
2026 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2030 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2031 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2035 C-----------------------------------------------------------------------
2036 subroutine e_softsphere(evdw)
2038 C This subroutine calculates the interaction energy of nonbonded side chains
2039 C assuming the LJ potential of interaction.
2041 implicit real*8 (a-h,o-z)
2042 include 'DIMENSIONS'
2043 parameter (accur=1.0d-10)
2044 include 'COMMON.GEO'
2045 include 'COMMON.VAR'
2046 include 'COMMON.LOCAL'
2047 include 'COMMON.CHAIN'
2048 include 'COMMON.DERIV'
2049 include 'COMMON.INTERACT'
2050 include 'COMMON.TORSION'
2051 include 'COMMON.SBRIDGE'
2052 include 'COMMON.NAMES'
2053 include 'COMMON.IOUNITS'
2054 include 'COMMON.CONTACTS'
2056 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2058 do i=iatsc_s,iatsc_e
2065 C Calculate SC interaction energy.
2067 do iint=1,nint_gr(i)
2068 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2069 cd & 'iend=',iend(i,iint)
2070 do j=istart(i,iint),iend(i,iint)
2075 rij=xj*xj+yj*yj+zj*zj
2076 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2077 r0ij=r0(itypi,itypj)
2079 c print *,i,j,r0ij,dsqrt(rij)
2080 if (rij.lt.r0ijsq) then
2081 evdwij=0.25d0*(rij-r0ijsq)**2
2089 C Calculate the components of the gradient in DC and X
2095 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2096 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2097 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2098 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2102 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2110 C--------------------------------------------------------------------------
2111 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2114 C Soft-sphere potential of p-p interaction
2116 implicit real*8 (a-h,o-z)
2117 include 'DIMENSIONS'
2118 include 'COMMON.CONTROL'
2119 include 'COMMON.IOUNITS'
2120 include 'COMMON.GEO'
2121 include 'COMMON.VAR'
2122 include 'COMMON.LOCAL'
2123 include 'COMMON.CHAIN'
2124 include 'COMMON.DERIV'
2125 include 'COMMON.INTERACT'
2126 include 'COMMON.CONTACTS'
2127 include 'COMMON.TORSION'
2128 include 'COMMON.VECTORS'
2129 include 'COMMON.FFIELD'
2131 cd write(iout,*) 'In EELEC_soft_sphere'
2138 do i=iatel_s,iatel_e
2142 xmedi=c(1,i)+0.5d0*dxi
2143 ymedi=c(2,i)+0.5d0*dyi
2144 zmedi=c(3,i)+0.5d0*dzi
2146 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2147 do j=ielstart(i),ielend(i)
2151 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2152 r0ij=rpp(iteli,itelj)
2157 xj=c(1,j)+0.5D0*dxj-xmedi
2158 yj=c(2,j)+0.5D0*dyj-ymedi
2159 zj=c(3,j)+0.5D0*dzj-zmedi
2160 rij=xj*xj+yj*yj+zj*zj
2161 if (rij.lt.r0ijsq) then
2162 evdw1ij=0.25d0*(rij-r0ijsq)**2
2170 C Calculate contributions to the Cartesian gradient.
2176 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2177 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2180 * Loop over residues i+1 thru j-1.
2184 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2189 cgrad do i=nnt,nct-1
2191 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2193 cgrad do j=i+1,nct-1
2195 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2201 c------------------------------------------------------------------------------
2202 subroutine vec_and_deriv
2203 implicit real*8 (a-h,o-z)
2204 include 'DIMENSIONS'
2208 include 'COMMON.IOUNITS'
2209 include 'COMMON.GEO'
2210 include 'COMMON.VAR'
2211 include 'COMMON.LOCAL'
2212 include 'COMMON.CHAIN'
2213 include 'COMMON.VECTORS'
2214 include 'COMMON.SETUP'
2215 include 'COMMON.TIME1'
2216 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2217 C Compute the local reference systems. For reference system (i), the
2218 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2219 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2221 do i=ivec_start,ivec_end
2225 if (i.eq.nres-1) then
2226 C Case of the last full residue
2227 C Compute the Z-axis
2228 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2229 costh=dcos(pi-theta(nres))
2230 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2234 C Compute the derivatives of uz
2236 uzder(2,1,1)=-dc_norm(3,i-1)
2237 uzder(3,1,1)= dc_norm(2,i-1)
2238 uzder(1,2,1)= dc_norm(3,i-1)
2240 uzder(3,2,1)=-dc_norm(1,i-1)
2241 uzder(1,3,1)=-dc_norm(2,i-1)
2242 uzder(2,3,1)= dc_norm(1,i-1)
2245 uzder(2,1,2)= dc_norm(3,i)
2246 uzder(3,1,2)=-dc_norm(2,i)
2247 uzder(1,2,2)=-dc_norm(3,i)
2249 uzder(3,2,2)= dc_norm(1,i)
2250 uzder(1,3,2)= dc_norm(2,i)
2251 uzder(2,3,2)=-dc_norm(1,i)
2253 C Compute the Y-axis
2256 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2258 C Compute the derivatives of uy
2261 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2262 & -dc_norm(k,i)*dc_norm(j,i-1)
2263 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2265 uyder(j,j,1)=uyder(j,j,1)-costh
2266 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2271 uygrad(l,k,j,i)=uyder(l,k,j)
2272 uzgrad(l,k,j,i)=uzder(l,k,j)
2276 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2277 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2278 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2279 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2282 C Compute the Z-axis
2283 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2284 costh=dcos(pi-theta(i+2))
2285 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2289 C Compute the derivatives of uz
2291 uzder(2,1,1)=-dc_norm(3,i+1)
2292 uzder(3,1,1)= dc_norm(2,i+1)
2293 uzder(1,2,1)= dc_norm(3,i+1)
2295 uzder(3,2,1)=-dc_norm(1,i+1)
2296 uzder(1,3,1)=-dc_norm(2,i+1)
2297 uzder(2,3,1)= dc_norm(1,i+1)
2300 uzder(2,1,2)= dc_norm(3,i)
2301 uzder(3,1,2)=-dc_norm(2,i)
2302 uzder(1,2,2)=-dc_norm(3,i)
2304 uzder(3,2,2)= dc_norm(1,i)
2305 uzder(1,3,2)= dc_norm(2,i)
2306 uzder(2,3,2)=-dc_norm(1,i)
2308 C Compute the Y-axis
2311 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2313 C Compute the derivatives of uy
2316 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2317 & -dc_norm(k,i)*dc_norm(j,i+1)
2318 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2320 uyder(j,j,1)=uyder(j,j,1)-costh
2321 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2326 uygrad(l,k,j,i)=uyder(l,k,j)
2327 uzgrad(l,k,j,i)=uzder(l,k,j)
2331 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2332 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2333 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2334 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2338 vbld_inv_temp(1)=vbld_inv(i+1)
2339 if (i.lt.nres-1) then
2340 vbld_inv_temp(2)=vbld_inv(i+2)
2342 vbld_inv_temp(2)=vbld_inv(i)
2347 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2348 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2353 #if defined(PARVEC) && defined(MPI)
2354 if (nfgtasks1.gt.1) then
2356 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2357 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2358 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2359 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2360 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2362 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2363 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2365 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2366 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2367 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2368 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2369 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2370 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2371 time_gather=time_gather+MPI_Wtime()-time00
2373 c if (fg_rank.eq.0) then
2374 c write (iout,*) "Arrays UY and UZ"
2376 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2383 C-----------------------------------------------------------------------------
2384 subroutine check_vecgrad
2385 implicit real*8 (a-h,o-z)
2386 include 'DIMENSIONS'
2387 include 'COMMON.IOUNITS'
2388 include 'COMMON.GEO'
2389 include 'COMMON.VAR'
2390 include 'COMMON.LOCAL'
2391 include 'COMMON.CHAIN'
2392 include 'COMMON.VECTORS'
2393 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2394 dimension uyt(3,maxres),uzt(3,maxres)
2395 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2396 double precision delta /1.0d-7/
2399 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2400 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2401 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2402 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2403 cd & (dc_norm(if90,i),if90=1,3)
2404 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2405 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2406 cd write(iout,'(a)')
2412 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2413 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2426 cd write (iout,*) 'i=',i
2428 erij(k)=dc_norm(k,i)
2432 dc_norm(k,i)=erij(k)
2434 dc_norm(j,i)=dc_norm(j,i)+delta
2435 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2437 c dc_norm(k,i)=dc_norm(k,i)/fac
2439 c write (iout,*) (dc_norm(k,i),k=1,3)
2440 c write (iout,*) (erij(k),k=1,3)
2443 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2444 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2445 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2446 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2448 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2449 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2450 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2453 dc_norm(k,i)=erij(k)
2456 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2457 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2458 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2459 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2460 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2461 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2462 cd write (iout,'(a)')
2467 C--------------------------------------------------------------------------
2468 subroutine set_matrices
2469 implicit real*8 (a-h,o-z)
2470 include 'DIMENSIONS'
2473 include "COMMON.SETUP"
2475 integer status(MPI_STATUS_SIZE)
2477 include 'COMMON.IOUNITS'
2478 include 'COMMON.GEO'
2479 include 'COMMON.VAR'
2480 include 'COMMON.LOCAL'
2481 include 'COMMON.CHAIN'
2482 include 'COMMON.DERIV'
2483 include 'COMMON.INTERACT'
2484 include 'COMMON.CONTACTS'
2485 include 'COMMON.TORSION'
2486 include 'COMMON.VECTORS'
2487 include 'COMMON.FFIELD'
2488 double precision auxvec(2),auxmat(2,2)
2490 C Compute the virtual-bond-torsional-angle dependent quantities needed
2491 C to calculate the el-loc multibody terms of various order.
2494 do i=ivec_start+2,ivec_end+2
2498 if (i .lt. nres+1) then
2535 if (i .gt. 3 .and. i .lt. nres+1) then
2536 obrot_der(1,i-2)=-sin1
2537 obrot_der(2,i-2)= cos1
2538 Ugder(1,1,i-2)= sin1
2539 Ugder(1,2,i-2)=-cos1
2540 Ugder(2,1,i-2)=-cos1
2541 Ugder(2,2,i-2)=-sin1
2544 obrot2_der(1,i-2)=-dwasin2
2545 obrot2_der(2,i-2)= dwacos2
2546 Ug2der(1,1,i-2)= dwasin2
2547 Ug2der(1,2,i-2)=-dwacos2
2548 Ug2der(2,1,i-2)=-dwacos2
2549 Ug2der(2,2,i-2)=-dwasin2
2551 obrot_der(1,i-2)=0.0d0
2552 obrot_der(2,i-2)=0.0d0
2553 Ugder(1,1,i-2)=0.0d0
2554 Ugder(1,2,i-2)=0.0d0
2555 Ugder(2,1,i-2)=0.0d0
2556 Ugder(2,2,i-2)=0.0d0
2557 obrot2_der(1,i-2)=0.0d0
2558 obrot2_der(2,i-2)=0.0d0
2559 Ug2der(1,1,i-2)=0.0d0
2560 Ug2der(1,2,i-2)=0.0d0
2561 Ug2der(2,1,i-2)=0.0d0
2562 Ug2der(2,2,i-2)=0.0d0
2564 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2565 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2566 iti = itortyp(itype(i-2))
2570 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2571 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2572 iti1 = itortyp(itype(i-1))
2576 cd write (iout,*) '*******i',i,' iti1',iti
2577 cd write (iout,*) 'b1',b1(:,iti)
2578 cd write (iout,*) 'b2',b2(:,iti)
2579 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2580 c if (i .gt. iatel_s+2) then
2581 if (i .gt. nnt+2) then
2582 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2583 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2584 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2586 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2587 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2588 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2589 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2590 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2601 DtUg2(l,k,i-2)=0.0d0
2605 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2606 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2608 muder(k,i-2)=Ub2der(k,i-2)
2610 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2611 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2612 iti1 = itortyp(itype(i-1))
2617 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2619 cd write (iout,*) 'mu ',mu(:,i-2)
2620 cd write (iout,*) 'mu1',mu1(:,i-2)
2621 cd write (iout,*) 'mu2',mu2(:,i-2)
2622 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2624 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2625 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2626 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2627 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2628 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2629 C Vectors and matrices dependent on a single virtual-bond dihedral.
2630 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2631 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2632 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2633 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2634 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2635 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2636 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2637 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2638 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2641 C Matrices dependent on two consecutive virtual-bond dihedrals.
2642 C The order of matrices is from left to right.
2643 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2645 c do i=max0(ivec_start,2),ivec_end
2647 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2648 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2649 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2650 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2651 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2652 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2653 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2654 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2657 #if defined(MPI) && defined(PARMAT)
2659 c if (fg_rank.eq.0) then
2660 write (iout,*) "Arrays UG and UGDER before GATHER"
2662 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2663 & ((ug(l,k,i),l=1,2),k=1,2),
2664 & ((ugder(l,k,i),l=1,2),k=1,2)
2666 write (iout,*) "Arrays UG2 and UG2DER"
2668 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2669 & ((ug2(l,k,i),l=1,2),k=1,2),
2670 & ((ug2der(l,k,i),l=1,2),k=1,2)
2672 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2674 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2675 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2676 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2678 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2680 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2681 & costab(i),sintab(i),costab2(i),sintab2(i)
2683 write (iout,*) "Array MUDER"
2685 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2689 if (nfgtasks.gt.1) then
2691 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2692 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2693 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2695 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2696 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2698 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2699 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2701 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2702 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2704 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2705 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2707 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2708 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2710 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2711 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2713 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2714 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2715 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2716 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2717 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2718 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2719 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2720 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2721 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2722 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2723 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2724 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2725 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2727 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2728 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2730 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2731 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2733 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2734 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2736 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2737 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2739 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2740 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2742 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2743 & ivec_count(fg_rank1),
2744 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2746 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2747 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2749 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2750 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2752 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2753 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2755 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2756 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2758 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2759 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2761 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2762 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2764 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2765 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2767 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2768 & ivec_count(fg_rank1),
2769 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2771 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2772 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2774 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2775 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2777 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2778 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2780 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2781 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2783 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2784 & ivec_count(fg_rank1),
2785 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2787 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2788 & ivec_count(fg_rank1),
2789 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2791 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2792 & ivec_count(fg_rank1),
2793 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2794 & MPI_MAT2,FG_COMM1,IERR)
2795 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2796 & ivec_count(fg_rank1),
2797 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2798 & MPI_MAT2,FG_COMM1,IERR)
2801 c Passes matrix info through the ring
2804 if (irecv.lt.0) irecv=nfgtasks1-1
2807 if (inext.ge.nfgtasks1) inext=0
2809 c write (iout,*) "isend",isend," irecv",irecv
2811 lensend=lentyp(isend)
2812 lenrecv=lentyp(irecv)
2813 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2814 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2815 c & MPI_ROTAT1(lensend),inext,2200+isend,
2816 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2817 c & iprev,2200+irecv,FG_COMM,status,IERR)
2818 c write (iout,*) "Gather ROTAT1"
2820 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2821 c & MPI_ROTAT2(lensend),inext,3300+isend,
2822 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2823 c & iprev,3300+irecv,FG_COMM,status,IERR)
2824 c write (iout,*) "Gather ROTAT2"
2826 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2827 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2828 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2829 & iprev,4400+irecv,FG_COMM,status,IERR)
2830 c write (iout,*) "Gather ROTAT_OLD"
2832 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2833 & MPI_PRECOMP11(lensend),inext,5500+isend,
2834 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2835 & iprev,5500+irecv,FG_COMM,status,IERR)
2836 c write (iout,*) "Gather PRECOMP11"
2838 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2839 & MPI_PRECOMP12(lensend),inext,6600+isend,
2840 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2841 & iprev,6600+irecv,FG_COMM,status,IERR)
2842 c write (iout,*) "Gather PRECOMP12"
2844 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2846 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2847 & MPI_ROTAT2(lensend),inext,7700+isend,
2848 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2849 & iprev,7700+irecv,FG_COMM,status,IERR)
2850 c write (iout,*) "Gather PRECOMP21"
2852 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2853 & MPI_PRECOMP22(lensend),inext,8800+isend,
2854 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2855 & iprev,8800+irecv,FG_COMM,status,IERR)
2856 c write (iout,*) "Gather PRECOMP22"
2858 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2859 & MPI_PRECOMP23(lensend),inext,9900+isend,
2860 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2861 & MPI_PRECOMP23(lenrecv),
2862 & iprev,9900+irecv,FG_COMM,status,IERR)
2863 c write (iout,*) "Gather PRECOMP23"
2868 if (irecv.lt.0) irecv=nfgtasks1-1
2871 time_gather=time_gather+MPI_Wtime()-time00
2874 c if (fg_rank.eq.0) then
2875 write (iout,*) "Arrays UG and UGDER"
2877 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2878 & ((ug(l,k,i),l=1,2),k=1,2),
2879 & ((ugder(l,k,i),l=1,2),k=1,2)
2881 write (iout,*) "Arrays UG2 and UG2DER"
2883 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2884 & ((ug2(l,k,i),l=1,2),k=1,2),
2885 & ((ug2der(l,k,i),l=1,2),k=1,2)
2887 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2889 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2890 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2891 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2893 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2895 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2896 & costab(i),sintab(i),costab2(i),sintab2(i)
2898 write (iout,*) "Array MUDER"
2900 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2906 cd iti = itortyp(itype(i))
2909 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
2910 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
2915 C--------------------------------------------------------------------------
2916 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
2918 C This subroutine calculates the average interaction energy and its gradient
2919 C in the virtual-bond vectors between non-adjacent peptide groups, based on
2920 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
2921 C The potential depends both on the distance of peptide-group centers and on
2922 C the orientation of the CA-CA virtual bonds.
2924 implicit real*8 (a-h,o-z)
2928 include 'DIMENSIONS'
2929 include 'COMMON.CONTROL'
2930 include 'COMMON.SETUP'
2931 include 'COMMON.IOUNITS'
2932 include 'COMMON.GEO'
2933 include 'COMMON.VAR'
2934 include 'COMMON.LOCAL'
2935 include 'COMMON.CHAIN'
2936 include 'COMMON.DERIV'
2937 include 'COMMON.INTERACT'
2938 include 'COMMON.CONTACTS'
2939 include 'COMMON.TORSION'
2940 include 'COMMON.VECTORS'
2941 include 'COMMON.FFIELD'
2942 include 'COMMON.TIME1'
2943 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2944 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2945 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2946 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
2947 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2948 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2950 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2952 double precision scal_el /1.0d0/
2954 double precision scal_el /0.5d0/
2957 C 13-go grudnia roku pamietnego...
2958 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2959 & 0.0d0,1.0d0,0.0d0,
2960 & 0.0d0,0.0d0,1.0d0/
2961 cd write(iout,*) 'In EELEC'
2963 cd write(iout,*) 'Type',i
2964 cd write(iout,*) 'B1',B1(:,i)
2965 cd write(iout,*) 'B2',B2(:,i)
2966 cd write(iout,*) 'CC',CC(:,:,i)
2967 cd write(iout,*) 'DD',DD(:,:,i)
2968 cd write(iout,*) 'EE',EE(:,:,i)
2970 cd call check_vecgrad
2972 if (icheckgrad.eq.1) then
2974 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
2976 dc_norm(k,i)=dc(k,i)*fac
2978 c write (iout,*) 'i',i,' fac',fac
2981 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2982 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
2983 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
2984 c call vec_and_deriv
2990 time_mat=time_mat+MPI_Wtime()-time01
2994 cd write (iout,*) 'i=',i
2996 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
2999 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
3000 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3013 cd print '(a)','Enter EELEC'
3014 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3016 gel_loc_loc(i)=0.0d0
3021 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3023 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3025 do i=iturn3_start,iturn3_end
3026 C if (itype(i).eq.21 .or. itype(i+1).eq.21
3027 C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21)
3032 dx_normi=dc_norm(1,i)
3033 dy_normi=dc_norm(2,i)
3034 dz_normi=dc_norm(3,i)
3035 xmedi=c(1,i)+0.5d0*dxi
3036 ymedi=c(2,i)+0.5d0*dyi
3037 zmedi=c(3,i)+0.5d0*dzi
3039 call eelecij(i,i+2,ees,evdw1,eel_loc)
3040 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3041 num_cont_hb(i)=num_conti
3043 do i=iturn4_start,iturn4_end
3044 C if (itype(i).eq.21 .or. itype(i+1).eq.21
3045 C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21
3046 C & .or. itype(i+5).eq.21)
3051 dx_normi=dc_norm(1,i)
3052 dy_normi=dc_norm(2,i)
3053 dz_normi=dc_norm(3,i)
3054 xmedi=c(1,i)+0.5d0*dxi
3055 ymedi=c(2,i)+0.5d0*dyi
3056 zmedi=c(3,i)+0.5d0*dzi
3057 num_conti=num_cont_hb(i)
3058 call eelecij(i,i+3,ees,evdw1,eel_loc)
3059 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3060 num_cont_hb(i)=num_conti
3063 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3065 do i=iatel_s,iatel_e
3066 C if (itype(i).eq.21 .or. itype(i+1).eq.21
3067 C &.or.itype(i+2)) cycle
3071 dx_normi=dc_norm(1,i)
3072 dy_normi=dc_norm(2,i)
3073 dz_normi=dc_norm(3,i)
3074 xmedi=c(1,i)+0.5d0*dxi
3075 ymedi=c(2,i)+0.5d0*dyi
3076 zmedi=c(3,i)+0.5d0*dzi
3077 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3078 num_conti=num_cont_hb(i)
3079 do j=ielstart(i),ielend(i)
3080 C if (itype(j).eq.21 .or. itype(j+1).eq.21
3081 C &.or.itype(j+2)) cycle
3082 call eelecij(i,j,ees,evdw1,eel_loc)
3084 num_cont_hb(i)=num_conti
3086 c write (iout,*) "Number of loop steps in EELEC:",ind
3088 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3089 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3091 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3092 ccc eel_loc=eel_loc+eello_turn3
3093 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3096 C-------------------------------------------------------------------------------
3097 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3098 implicit real*8 (a-h,o-z)
3099 include 'DIMENSIONS'
3103 include 'COMMON.CONTROL'
3104 include 'COMMON.IOUNITS'
3105 include 'COMMON.GEO'
3106 include 'COMMON.VAR'
3107 include 'COMMON.LOCAL'
3108 include 'COMMON.CHAIN'
3109 include 'COMMON.DERIV'
3110 include 'COMMON.INTERACT'
3111 include 'COMMON.CONTACTS'
3112 include 'COMMON.TORSION'
3113 include 'COMMON.VECTORS'
3114 include 'COMMON.FFIELD'
3115 include 'COMMON.TIME1'
3116 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3117 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3118 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3119 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3120 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3121 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3123 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3125 double precision scal_el /1.0d0/
3127 double precision scal_el /0.5d0/
3130 C 13-go grudnia roku pamietnego...
3131 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3132 & 0.0d0,1.0d0,0.0d0,
3133 & 0.0d0,0.0d0,1.0d0/
3134 c time00=MPI_Wtime()
3135 cd write (iout,*) "eelecij",i,j
3139 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3140 aaa=app(iteli,itelj)
3141 bbb=bpp(iteli,itelj)
3142 ael6i=ael6(iteli,itelj)
3143 ael3i=ael3(iteli,itelj)
3147 dx_normj=dc_norm(1,j)
3148 dy_normj=dc_norm(2,j)
3149 dz_normj=dc_norm(3,j)
3150 xj=c(1,j)+0.5D0*dxj-xmedi
3151 yj=c(2,j)+0.5D0*dyj-ymedi
3152 zj=c(3,j)+0.5D0*dzj-zmedi
3153 rij=xj*xj+yj*yj+zj*zj
3159 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3160 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3161 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3162 fac=cosa-3.0D0*cosb*cosg
3164 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3165 if (j.eq.i+2) ev1=scal_el*ev1
3170 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3173 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3174 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3177 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3178 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3179 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3180 cd & xmedi,ymedi,zmedi,xj,yj,zj
3182 if (energy_dec) then
3183 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3184 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3188 C Calculate contributions to the Cartesian gradient.
3191 facvdw=-6*rrmij*(ev1+evdwij)
3192 facel=-3*rrmij*(el1+eesij)
3198 * Radial derivatives. First process both termini of the fragment (i,j)
3204 c ghalf=0.5D0*ggg(k)
3205 c gelc(k,i)=gelc(k,i)+ghalf
3206 c gelc(k,j)=gelc(k,j)+ghalf
3208 c 9/28/08 AL Gradient compotents will be summed only at the end
3210 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3211 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3214 * Loop over residues i+1 thru j-1.
3218 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3225 c ghalf=0.5D0*ggg(k)
3226 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3227 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3229 c 9/28/08 AL Gradient compotents will be summed only at the end
3231 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3232 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3235 * Loop over residues i+1 thru j-1.
3239 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3246 fac=-3*rrmij*(facvdw+facvdw+facel)
3251 * Radial derivatives. First process both termini of the fragment (i,j)
3257 c ghalf=0.5D0*ggg(k)
3258 c gelc(k,i)=gelc(k,i)+ghalf
3259 c gelc(k,j)=gelc(k,j)+ghalf
3261 c 9/28/08 AL Gradient compotents will be summed only at the end
3263 gelc_long(k,j)=gelc(k,j)+ggg(k)
3264 gelc_long(k,i)=gelc(k,i)-ggg(k)
3267 * Loop over residues i+1 thru j-1.
3271 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3274 c 9/28/08 AL Gradient compotents will be summed only at the end
3279 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3280 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3286 ecosa=2.0D0*fac3*fac1+fac4
3289 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3290 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3292 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3293 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3295 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3296 cd & (dcosg(k),k=1,3)
3298 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3301 c ghalf=0.5D0*ggg(k)
3302 c gelc(k,i)=gelc(k,i)+ghalf
3303 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3304 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3305 c gelc(k,j)=gelc(k,j)+ghalf
3306 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3307 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3311 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3316 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3317 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3319 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3320 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3321 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3322 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3324 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3325 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3326 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3328 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3329 C energy of a peptide unit is assumed in the form of a second-order
3330 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3331 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3332 C are computed for EVERY pair of non-contiguous peptide groups.
3334 if (j.lt.nres-1) then
3345 muij(kkk)=mu(k,i)*mu(l,j)
3348 cd write (iout,*) 'EELEC: i',i,' j',j
3349 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3350 cd write(iout,*) 'muij',muij
3351 ury=scalar(uy(1,i),erij)
3352 urz=scalar(uz(1,i),erij)
3353 vry=scalar(uy(1,j),erij)
3354 vrz=scalar(uz(1,j),erij)
3355 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3356 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3357 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3358 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3359 fac=dsqrt(-ael6i)*r3ij
3364 cd write (iout,'(4i5,4f10.5)')
3365 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3366 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3367 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3368 cd & uy(:,j),uz(:,j)
3369 cd write (iout,'(4f10.5)')
3370 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3371 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3372 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3373 cd write (iout,'(9f10.5/)')
3374 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3375 C Derivatives of the elements of A in virtual-bond vectors
3376 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3378 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3379 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3380 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3381 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3382 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3383 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3384 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3385 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3386 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3387 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3388 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3389 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3391 C Compute radial contributions to the gradient
3409 C Add the contributions coming from er
3412 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3413 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3414 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3415 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3418 C Derivatives in DC(i)
3419 cgrad ghalf1=0.5d0*agg(k,1)
3420 cgrad ghalf2=0.5d0*agg(k,2)
3421 cgrad ghalf3=0.5d0*agg(k,3)
3422 cgrad ghalf4=0.5d0*agg(k,4)
3423 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3424 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3425 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3426 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3427 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3428 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3429 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3430 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3431 C Derivatives in DC(i+1)
3432 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3433 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3434 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3435 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3436 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3437 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3438 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3439 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3440 C Derivatives in DC(j)
3441 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3442 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3443 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3444 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3445 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3446 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3447 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3448 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3449 C Derivatives in DC(j+1) or DC(nres-1)
3450 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3451 & -3.0d0*vryg(k,3)*ury)
3452 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3453 & -3.0d0*vrzg(k,3)*ury)
3454 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3455 & -3.0d0*vryg(k,3)*urz)
3456 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3457 & -3.0d0*vrzg(k,3)*urz)
3458 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3460 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3473 aggi(k,l)=-aggi(k,l)
3474 aggi1(k,l)=-aggi1(k,l)
3475 aggj(k,l)=-aggj(k,l)
3476 aggj1(k,l)=-aggj1(k,l)
3479 if (j.lt.nres-1) then
3485 aggi(k,l)=-aggi(k,l)
3486 aggi1(k,l)=-aggi1(k,l)
3487 aggj(k,l)=-aggj(k,l)
3488 aggj1(k,l)=-aggj1(k,l)
3499 aggi(k,l)=-aggi(k,l)
3500 aggi1(k,l)=-aggi1(k,l)
3501 aggj(k,l)=-aggj(k,l)
3502 aggj1(k,l)=-aggj1(k,l)
3507 IF (wel_loc.gt.0.0d0) THEN
3508 C Contribution to the local-electrostatic energy coming from the i-j pair
3509 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3511 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3513 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3514 & 'eelloc',i,j,eel_loc_ij
3516 eel_loc=eel_loc+eel_loc_ij
3517 C Partial derivatives in virtual-bond dihedral angles gamma
3519 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3520 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3521 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3522 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3523 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3524 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3525 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3527 ggg(l)=agg(l,1)*muij(1)+
3528 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3529 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3530 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3531 cgrad ghalf=0.5d0*ggg(l)
3532 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3533 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3537 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3540 C Remaining derivatives of eello
3542 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3543 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3544 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3545 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3546 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3547 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3548 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3549 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3552 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3553 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3554 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3555 & .and. num_conti.le.maxconts) then
3556 c write (iout,*) i,j," entered corr"
3558 C Calculate the contact function. The ith column of the array JCONT will
3559 C contain the numbers of atoms that make contacts with the atom I (of numbers
3560 C greater than I). The arrays FACONT and GACONT will contain the values of
3561 C the contact function and its derivative.
3562 c r0ij=1.02D0*rpp(iteli,itelj)
3563 c r0ij=1.11D0*rpp(iteli,itelj)
3564 r0ij=2.20D0*rpp(iteli,itelj)
3565 c r0ij=1.55D0*rpp(iteli,itelj)
3566 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3567 if (fcont.gt.0.0D0) then
3568 num_conti=num_conti+1
3569 if (num_conti.gt.maxconts) then
3570 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3571 & ' will skip next contacts for this conf.'
3573 jcont_hb(num_conti,i)=j
3574 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3575 cd & " jcont_hb",jcont_hb(num_conti,i)
3576 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3577 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3578 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3580 d_cont(num_conti,i)=rij
3581 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3582 C --- Electrostatic-interaction matrix ---
3583 a_chuj(1,1,num_conti,i)=a22
3584 a_chuj(1,2,num_conti,i)=a23
3585 a_chuj(2,1,num_conti,i)=a32
3586 a_chuj(2,2,num_conti,i)=a33
3587 C --- Gradient of rij
3589 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3596 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3597 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3598 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3599 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3600 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3605 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3606 C Calculate contact energies
3608 wij=cosa-3.0D0*cosb*cosg
3611 c fac3=dsqrt(-ael6i)/r0ij**3
3612 fac3=dsqrt(-ael6i)*r3ij
3613 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3614 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3615 if (ees0tmp.gt.0) then
3616 ees0pij=dsqrt(ees0tmp)
3620 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3621 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3622 if (ees0tmp.gt.0) then
3623 ees0mij=dsqrt(ees0tmp)
3628 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3629 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3630 C Diagnostics. Comment out or remove after debugging!
3631 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3632 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3633 c ees0m(num_conti,i)=0.0D0
3635 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3636 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3637 C Angular derivatives of the contact function
3638 ees0pij1=fac3/ees0pij
3639 ees0mij1=fac3/ees0mij
3640 fac3p=-3.0D0*fac3*rrmij
3641 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3642 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3644 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3645 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3646 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3647 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3648 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3649 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3650 ecosap=ecosa1+ecosa2
3651 ecosbp=ecosb1+ecosb2
3652 ecosgp=ecosg1+ecosg2
3653 ecosam=ecosa1-ecosa2
3654 ecosbm=ecosb1-ecosb2
3655 ecosgm=ecosg1-ecosg2
3664 facont_hb(num_conti,i)=fcont
3665 fprimcont=fprimcont/rij
3666 cd facont_hb(num_conti,i)=1.0D0
3667 C Following line is for diagnostics.
3670 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3671 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3674 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3675 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3677 gggp(1)=gggp(1)+ees0pijp*xj
3678 gggp(2)=gggp(2)+ees0pijp*yj
3679 gggp(3)=gggp(3)+ees0pijp*zj
3680 gggm(1)=gggm(1)+ees0mijp*xj
3681 gggm(2)=gggm(2)+ees0mijp*yj
3682 gggm(3)=gggm(3)+ees0mijp*zj
3683 C Derivatives due to the contact function
3684 gacont_hbr(1,num_conti,i)=fprimcont*xj
3685 gacont_hbr(2,num_conti,i)=fprimcont*yj
3686 gacont_hbr(3,num_conti,i)=fprimcont*zj
3689 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3690 c following the change of gradient-summation algorithm.
3692 cgrad ghalfp=0.5D0*gggp(k)
3693 cgrad ghalfm=0.5D0*gggm(k)
3694 gacontp_hb1(k,num_conti,i)=!ghalfp
3695 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3696 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3697 gacontp_hb2(k,num_conti,i)=!ghalfp
3698 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3699 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3700 gacontp_hb3(k,num_conti,i)=gggp(k)
3701 gacontm_hb1(k,num_conti,i)=!ghalfm
3702 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3703 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3704 gacontm_hb2(k,num_conti,i)=!ghalfm
3705 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3706 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3707 gacontm_hb3(k,num_conti,i)=gggm(k)
3709 C Diagnostics. Comment out or remove after debugging!
3711 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3712 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3713 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3714 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3715 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3716 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3719 endif ! num_conti.le.maxconts
3722 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3725 ghalf=0.5d0*agg(l,k)
3726 aggi(l,k)=aggi(l,k)+ghalf
3727 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3728 aggj(l,k)=aggj(l,k)+ghalf
3731 if (j.eq.nres-1 .and. i.lt.j-2) then
3734 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3739 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3742 C-----------------------------------------------------------------------------
3743 subroutine eturn3(i,eello_turn3)
3744 C Third- and fourth-order contributions from turns
3745 implicit real*8 (a-h,o-z)
3746 include 'DIMENSIONS'
3747 include 'COMMON.IOUNITS'
3748 include 'COMMON.GEO'
3749 include 'COMMON.VAR'
3750 include 'COMMON.LOCAL'
3751 include 'COMMON.CHAIN'
3752 include 'COMMON.DERIV'
3753 include 'COMMON.INTERACT'
3754 include 'COMMON.CONTACTS'
3755 include 'COMMON.TORSION'
3756 include 'COMMON.VECTORS'
3757 include 'COMMON.FFIELD'
3758 include 'COMMON.CONTROL'
3760 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3761 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3762 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3763 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3764 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3765 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3766 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3769 c write (iout,*) "eturn3",i,j,j1,j2
3774 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3776 C Third-order contributions
3783 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3784 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3785 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3786 call transpose2(auxmat(1,1),auxmat1(1,1))
3787 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3788 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3789 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3790 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3791 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3792 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3793 cd & ' eello_turn3_num',4*eello_turn3_num
3794 C Derivatives in gamma(i)
3795 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3796 call transpose2(auxmat2(1,1),auxmat3(1,1))
3797 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3798 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3799 C Derivatives in gamma(i+1)
3800 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3801 call transpose2(auxmat2(1,1),auxmat3(1,1))
3802 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3803 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3804 & +0.5d0*(pizda(1,1)+pizda(2,2))
3805 C Cartesian derivatives
3807 c ghalf1=0.5d0*agg(l,1)
3808 c ghalf2=0.5d0*agg(l,2)
3809 c ghalf3=0.5d0*agg(l,3)
3810 c ghalf4=0.5d0*agg(l,4)
3811 a_temp(1,1)=aggi(l,1)!+ghalf1
3812 a_temp(1,2)=aggi(l,2)!+ghalf2
3813 a_temp(2,1)=aggi(l,3)!+ghalf3
3814 a_temp(2,2)=aggi(l,4)!+ghalf4
3815 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3816 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3817 & +0.5d0*(pizda(1,1)+pizda(2,2))
3818 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3819 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3820 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3821 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3822 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3823 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3824 & +0.5d0*(pizda(1,1)+pizda(2,2))
3825 a_temp(1,1)=aggj(l,1)!+ghalf1
3826 a_temp(1,2)=aggj(l,2)!+ghalf2
3827 a_temp(2,1)=aggj(l,3)!+ghalf3
3828 a_temp(2,2)=aggj(l,4)!+ghalf4
3829 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3830 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3831 & +0.5d0*(pizda(1,1)+pizda(2,2))
3832 a_temp(1,1)=aggj1(l,1)
3833 a_temp(1,2)=aggj1(l,2)
3834 a_temp(2,1)=aggj1(l,3)
3835 a_temp(2,2)=aggj1(l,4)
3836 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3837 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3838 & +0.5d0*(pizda(1,1)+pizda(2,2))
3842 C-------------------------------------------------------------------------------
3843 subroutine eturn4(i,eello_turn4)
3844 C Third- and fourth-order contributions from turns
3845 implicit real*8 (a-h,o-z)
3846 include 'DIMENSIONS'
3847 include 'COMMON.IOUNITS'
3848 include 'COMMON.GEO'
3849 include 'COMMON.VAR'
3850 include 'COMMON.LOCAL'
3851 include 'COMMON.CHAIN'
3852 include 'COMMON.DERIV'
3853 include 'COMMON.INTERACT'
3854 include 'COMMON.CONTACTS'
3855 include 'COMMON.TORSION'
3856 include 'COMMON.VECTORS'
3857 include 'COMMON.FFIELD'
3858 include 'COMMON.CONTROL'
3860 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3861 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3862 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3863 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3864 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3865 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3866 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3869 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3871 C Fourth-order contributions
3879 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3880 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3881 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3886 iti1=itortyp(itype(i+1))
3887 iti2=itortyp(itype(i+2))
3888 iti3=itortyp(itype(i+3))
3889 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3890 call transpose2(EUg(1,1,i+1),e1t(1,1))
3891 call transpose2(Eug(1,1,i+2),e2t(1,1))
3892 call transpose2(Eug(1,1,i+3),e3t(1,1))
3893 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3894 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3895 s1=scalar2(b1(1,iti2),auxvec(1))
3896 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3897 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3898 s2=scalar2(b1(1,iti1),auxvec(1))
3899 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3900 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3901 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3902 eello_turn4=eello_turn4-(s1+s2+s3)
3903 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3904 & 'eturn4',i,j,-(s1+s2+s3)
3905 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3906 cd & ' eello_turn4_num',8*eello_turn4_num
3907 C Derivatives in gamma(i)
3908 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
3909 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
3910 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
3911 s1=scalar2(b1(1,iti2),auxvec(1))
3912 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
3913 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3914 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
3915 C Derivatives in gamma(i+1)
3916 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
3917 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
3918 s2=scalar2(b1(1,iti1),auxvec(1))
3919 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
3920 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
3921 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3922 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
3923 C Derivatives in gamma(i+2)
3924 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
3925 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
3926 s1=scalar2(b1(1,iti2),auxvec(1))
3927 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
3928 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
3929 s2=scalar2(b1(1,iti1),auxvec(1))
3930 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
3931 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
3932 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3933 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
3934 C Cartesian derivatives
3935 C Derivatives of this turn contributions in DC(i+2)
3936 if (j.lt.nres-1) then
3938 a_temp(1,1)=agg(l,1)
3939 a_temp(1,2)=agg(l,2)
3940 a_temp(2,1)=agg(l,3)
3941 a_temp(2,2)=agg(l,4)
3942 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3943 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3944 s1=scalar2(b1(1,iti2),auxvec(1))
3945 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3946 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3947 s2=scalar2(b1(1,iti1),auxvec(1))
3948 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3949 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3950 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3952 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
3955 C Remaining derivatives of this turn contribution
3957 a_temp(1,1)=aggi(l,1)
3958 a_temp(1,2)=aggi(l,2)
3959 a_temp(2,1)=aggi(l,3)
3960 a_temp(2,2)=aggi(l,4)
3961 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3962 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3963 s1=scalar2(b1(1,iti2),auxvec(1))
3964 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3965 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3966 s2=scalar2(b1(1,iti1),auxvec(1))
3967 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3968 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3969 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3970 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
3971 a_temp(1,1)=aggi1(l,1)
3972 a_temp(1,2)=aggi1(l,2)
3973 a_temp(2,1)=aggi1(l,3)
3974 a_temp(2,2)=aggi1(l,4)
3975 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3976 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3977 s1=scalar2(b1(1,iti2),auxvec(1))
3978 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3979 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3980 s2=scalar2(b1(1,iti1),auxvec(1))
3981 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3982 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3983 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3984 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
3985 a_temp(1,1)=aggj(l,1)
3986 a_temp(1,2)=aggj(l,2)
3987 a_temp(2,1)=aggj(l,3)
3988 a_temp(2,2)=aggj(l,4)
3989 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3990 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3991 s1=scalar2(b1(1,iti2),auxvec(1))
3992 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3993 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3994 s2=scalar2(b1(1,iti1),auxvec(1))
3995 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3996 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3997 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3998 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
3999 a_temp(1,1)=aggj1(l,1)
4000 a_temp(1,2)=aggj1(l,2)
4001 a_temp(2,1)=aggj1(l,3)
4002 a_temp(2,2)=aggj1(l,4)
4003 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4004 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4005 s1=scalar2(b1(1,iti2),auxvec(1))
4006 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4007 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4008 s2=scalar2(b1(1,iti1),auxvec(1))
4009 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4010 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4011 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4012 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4013 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4017 C-----------------------------------------------------------------------------
4018 subroutine vecpr(u,v,w)
4019 implicit real*8(a-h,o-z)
4020 dimension u(3),v(3),w(3)
4021 w(1)=u(2)*v(3)-u(3)*v(2)
4022 w(2)=-u(1)*v(3)+u(3)*v(1)
4023 w(3)=u(1)*v(2)-u(2)*v(1)
4026 C-----------------------------------------------------------------------------
4027 subroutine unormderiv(u,ugrad,unorm,ungrad)
4028 C This subroutine computes the derivatives of a normalized vector u, given
4029 C the derivatives computed without normalization conditions, ugrad. Returns
4032 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4033 double precision vec(3)
4034 double precision scalar
4036 c write (2,*) 'ugrad',ugrad
4039 vec(i)=scalar(ugrad(1,i),u(1))
4041 c write (2,*) 'vec',vec
4044 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4047 c write (2,*) 'ungrad',ungrad
4050 C-----------------------------------------------------------------------------
4051 subroutine escp_soft_sphere(evdw2,evdw2_14)
4053 C This subroutine calculates the excluded-volume interaction energy between
4054 C peptide-group centers and side chains and its gradient in virtual-bond and
4055 C side-chain vectors.
4057 implicit real*8 (a-h,o-z)
4058 include 'DIMENSIONS'
4059 include 'COMMON.GEO'
4060 include 'COMMON.VAR'
4061 include 'COMMON.LOCAL'
4062 include 'COMMON.CHAIN'
4063 include 'COMMON.DERIV'
4064 include 'COMMON.INTERACT'
4065 include 'COMMON.FFIELD'
4066 include 'COMMON.IOUNITS'
4067 include 'COMMON.CONTROL'
4072 cd print '(a)','Enter ESCP'
4073 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4074 do i=iatscp_s,iatscp_e
4076 xi=0.5D0*(c(1,i)+c(1,i+1))
4077 yi=0.5D0*(c(2,i)+c(2,i+1))
4078 zi=0.5D0*(c(3,i)+c(3,i+1))
4080 do iint=1,nscp_gr(i)
4082 do j=iscpstart(i,iint),iscpend(i,iint)
4084 C Uncomment following three lines for SC-p interactions
4088 C Uncomment following three lines for Ca-p interactions
4092 rij=xj*xj+yj*yj+zj*zj
4095 if (rij.lt.r0ijsq) then
4096 evdwij=0.25d0*(rij-r0ijsq)**2
4104 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4109 cgrad if (j.lt.i) then
4110 cd write (iout,*) 'j<i'
4111 C Uncomment following three lines for SC-p interactions
4113 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4116 cd write (iout,*) 'j>i'
4118 cgrad ggg(k)=-ggg(k)
4119 C Uncomment following line for SC-p interactions
4120 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4124 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4126 cgrad kstart=min0(i+1,j)
4127 cgrad kend=max0(i-1,j-1)
4128 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4129 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4130 cgrad do k=kstart,kend
4132 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4136 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4137 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4145 C-----------------------------------------------------------------------------
4146 subroutine escp(evdw2,evdw2_14)
4148 C This subroutine calculates the excluded-volume interaction energy between
4149 C peptide-group centers and side chains and its gradient in virtual-bond and
4150 C side-chain vectors.
4152 implicit real*8 (a-h,o-z)
4153 include 'DIMENSIONS'
4154 include 'COMMON.GEO'
4155 include 'COMMON.VAR'
4156 include 'COMMON.LOCAL'
4157 include 'COMMON.CHAIN'
4158 include 'COMMON.DERIV'
4159 include 'COMMON.INTERACT'
4160 include 'COMMON.FFIELD'
4161 include 'COMMON.IOUNITS'
4162 include 'COMMON.CONTROL'
4166 cd print '(a)','Enter ESCP'
4167 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4168 do i=iatscp_s,iatscp_e
4170 xi=0.5D0*(c(1,i)+c(1,i+1))
4171 yi=0.5D0*(c(2,i)+c(2,i+1))
4172 zi=0.5D0*(c(3,i)+c(3,i+1))
4174 do iint=1,nscp_gr(i)
4176 do j=iscpstart(i,iint),iscpend(i,iint)
4178 C Uncomment following three lines for SC-p interactions
4182 C Uncomment following three lines for Ca-p interactions
4186 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4188 e1=fac*fac*aad(itypj,iteli)
4189 e2=fac*bad(itypj,iteli)
4190 if (iabs(j-i) .le. 2) then
4193 evdw2_14=evdw2_14+e1+e2
4197 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4198 & 'evdw2',i,j,evdwij
4200 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4202 fac=-(evdwij+e1)*rrij
4206 cgrad if (j.lt.i) then
4207 cd write (iout,*) 'j<i'
4208 C Uncomment following three lines for SC-p interactions
4210 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4213 cd write (iout,*) 'j>i'
4215 cgrad ggg(k)=-ggg(k)
4216 C Uncomment following line for SC-p interactions
4217 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4218 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4222 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4224 cgrad kstart=min0(i+1,j)
4225 cgrad kend=max0(i-1,j-1)
4226 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4227 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4228 cgrad do k=kstart,kend
4230 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4234 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4235 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4243 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4244 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4245 gradx_scp(j,i)=expon*gradx_scp(j,i)
4248 C******************************************************************************
4252 C To save time the factor EXPON has been extracted from ALL components
4253 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4256 C******************************************************************************
4259 C--------------------------------------------------------------------------
4260 subroutine edis(ehpb)
4262 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4264 implicit real*8 (a-h,o-z)
4265 include 'DIMENSIONS'
4266 include 'COMMON.SBRIDGE'
4267 include 'COMMON.CHAIN'
4268 include 'COMMON.DERIV'
4269 include 'COMMON.VAR'
4270 include 'COMMON.INTERACT'
4271 include 'COMMON.IOUNITS'
4274 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4275 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4276 if (link_end.eq.0) return
4277 do i=link_start,link_end
4278 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4279 C CA-CA distance used in regularization of structure.
4282 C iii and jjj point to the residues for which the distance is assigned.
4283 if (ii.gt.nres) then
4290 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4291 c & dhpb(i),dhpb1(i),forcon(i)
4292 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4293 C distance and angle dependent SS bond potential.
4294 cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4295 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4296 if (.not.dyn_ss .and. i.le.nss) then
4297 C 15/02/13 CC dynamic SSbond - additional check
4299 & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4300 call ssbond_ene(iii,jjj,eij)
4303 cd write (iout,*) "eij",eij
4304 else if (ii.gt.nres .and. jj.gt.nres) then
4305 c Restraints from contact prediction
4307 if (dhpb1(i).gt.0.0d0) then
4308 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4309 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4310 c write (iout,*) "beta nmr",
4311 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4315 C Get the force constant corresponding to this distance.
4317 C Calculate the contribution to energy.
4318 ehpb=ehpb+waga*rdis*rdis
4319 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4321 C Evaluate gradient.
4326 ggg(j)=fac*(c(j,jj)-c(j,ii))
4329 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4330 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4333 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4334 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4337 C Calculate the distance between the two points and its difference from the
4340 if (dhpb1(i).gt.0.0d0) then
4341 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4342 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4343 c write (iout,*) "alph nmr",
4344 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4347 C Get the force constant corresponding to this distance.
4349 C Calculate the contribution to energy.
4350 ehpb=ehpb+waga*rdis*rdis
4351 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4353 C Evaluate gradient.
4357 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4358 cd & ' waga=',waga,' fac=',fac
4360 ggg(j)=fac*(c(j,jj)-c(j,ii))
4362 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4363 C If this is a SC-SC distance, we need to calculate the contributions to the
4364 C Cartesian gradient in the SC vectors (ghpbx).
4367 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4368 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4371 cgrad do j=iii,jjj-1
4373 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4377 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4378 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4385 C--------------------------------------------------------------------------
4386 subroutine ssbond_ene(i,j,eij)
4388 C Calculate the distance and angle dependent SS-bond potential energy
4389 C using a free-energy function derived based on RHF/6-31G** ab initio
4390 C calculations of diethyl disulfide.
4392 C A. Liwo and U. Kozlowska, 11/24/03
4394 implicit real*8 (a-h,o-z)
4395 include 'DIMENSIONS'
4396 include 'COMMON.SBRIDGE'
4397 include 'COMMON.CHAIN'
4398 include 'COMMON.DERIV'
4399 include 'COMMON.LOCAL'
4400 include 'COMMON.INTERACT'
4401 include 'COMMON.VAR'
4402 include 'COMMON.IOUNITS'
4403 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4408 dxi=dc_norm(1,nres+i)
4409 dyi=dc_norm(2,nres+i)
4410 dzi=dc_norm(3,nres+i)
4411 c dsci_inv=dsc_inv(itypi)
4412 dsci_inv=vbld_inv(nres+i)
4414 c dscj_inv=dsc_inv(itypj)
4415 dscj_inv=vbld_inv(nres+j)
4419 dxj=dc_norm(1,nres+j)
4420 dyj=dc_norm(2,nres+j)
4421 dzj=dc_norm(3,nres+j)
4422 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4427 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4428 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4429 om12=dxi*dxj+dyi*dyj+dzi*dzj
4431 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4432 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4438 deltat12=om2-om1+2.0d0
4440 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4441 & +akct*deltad*deltat12+ebr
4442 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4443 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4444 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4445 c & " deltat12",deltat12," eij",eij
4446 ed=2*akcm*deltad+akct*deltat12
4448 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4449 eom1=-2*akth*deltat1-pom1-om2*pom2
4450 eom2= 2*akth*deltat2+pom1-om1*pom2
4453 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4454 ghpbx(k,i)=ghpbx(k,i)-ggk
4455 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4456 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4457 ghpbx(k,j)=ghpbx(k,j)+ggk
4458 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4459 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4460 ghpbc(k,i)=ghpbc(k,i)-ggk
4461 ghpbc(k,j)=ghpbc(k,j)+ggk
4464 C Calculate the components of the gradient in DC and X
4468 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4473 C--------------------------------------------------------------------------
4474 subroutine ebond(estr)
4476 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4478 implicit real*8 (a-h,o-z)
4479 include 'DIMENSIONS'
4480 include 'COMMON.LOCAL'
4481 include 'COMMON.GEO'
4482 include 'COMMON.INTERACT'
4483 include 'COMMON.DERIV'
4484 include 'COMMON.VAR'
4485 include 'COMMON.CHAIN'
4486 include 'COMMON.IOUNITS'
4487 include 'COMMON.NAMES'
4488 include 'COMMON.FFIELD'
4489 include 'COMMON.CONTROL'
4490 include 'COMMON.SETUP'
4491 double precision u(3),ud(3)
4493 do i=ibondp_start,ibondp_end
4494 diff = vbld(i)-vbldp0
4495 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4498 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4500 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4504 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4506 do i=ibond_start,ibond_end
4511 diff=vbld(i+nres)-vbldsc0(1,iti)
4512 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4513 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4514 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4516 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4520 diff=vbld(i+nres)-vbldsc0(j,iti)
4521 ud(j)=aksc(j,iti)*diff
4522 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4536 uprod2=uprod2*u(k)*u(k)
4540 usumsqder=usumsqder+ud(j)*uprod2
4542 estr=estr+uprod/usum
4544 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4552 C--------------------------------------------------------------------------
4553 subroutine ebend(etheta)
4555 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4556 C angles gamma and its derivatives in consecutive thetas and gammas.
4558 implicit real*8 (a-h,o-z)
4559 include 'DIMENSIONS'
4560 include 'COMMON.LOCAL'
4561 include 'COMMON.GEO'
4562 include 'COMMON.INTERACT'
4563 include 'COMMON.DERIV'
4564 include 'COMMON.VAR'
4565 include 'COMMON.CHAIN'
4566 include 'COMMON.IOUNITS'
4567 include 'COMMON.NAMES'
4568 include 'COMMON.FFIELD'
4569 include 'COMMON.CONTROL'
4570 common /calcthet/ term1,term2,termm,diffak,ratak,
4571 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4572 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4573 double precision y(2),z(2)
4575 c time11=dexp(-2*time)
4578 c write (*,'(a,i2)') 'EBEND ICG=',icg
4579 do i=ithet_start,ithet_end
4580 C Zero the energy function and its derivative at 0 or pi.
4581 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4586 if (phii.ne.phii) phii=150.0
4599 if (phii1.ne.phii1) phii1=150.0
4611 C Calculate the "mean" value of theta from the part of the distribution
4612 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4613 C In following comments this theta will be referred to as t_c.
4614 thet_pred_mean=0.0d0
4618 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4620 dthett=thet_pred_mean*ssd
4621 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4622 C Derivatives of the "mean" values in gamma1 and gamma2.
4623 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4624 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4625 if (theta(i).gt.pi-delta) then
4626 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4628 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4629 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4630 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4632 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4634 else if (theta(i).lt.delta) then
4635 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4636 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4637 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4639 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4640 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4643 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4646 etheta=etheta+ethetai
4647 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4649 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4650 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4651 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
4653 C Ufff.... We've done all this!!!
4656 C---------------------------------------------------------------------------
4657 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4659 implicit real*8 (a-h,o-z)
4660 include 'DIMENSIONS'
4661 include 'COMMON.LOCAL'
4662 include 'COMMON.IOUNITS'
4663 common /calcthet/ term1,term2,termm,diffak,ratak,
4664 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4665 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4666 C Calculate the contributions to both Gaussian lobes.
4667 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4668 C The "polynomial part" of the "standard deviation" of this part of
4672 sig=sig*thet_pred_mean+polthet(j,it)
4674 C Derivative of the "interior part" of the "standard deviation of the"
4675 C gamma-dependent Gaussian lobe in t_c.
4676 sigtc=3*polthet(3,it)
4678 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4681 C Set the parameters of both Gaussian lobes of the distribution.
4682 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4683 fac=sig*sig+sigc0(it)
4686 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4687 sigsqtc=-4.0D0*sigcsq*sigtc
4688 c print *,i,sig,sigtc,sigsqtc
4689 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4690 sigtc=-sigtc/(fac*fac)
4691 C Following variable is sigma(t_c)**(-2)
4692 sigcsq=sigcsq*sigcsq
4694 sig0inv=1.0D0/sig0i**2
4695 delthec=thetai-thet_pred_mean
4696 delthe0=thetai-theta0i
4697 term1=-0.5D0*sigcsq*delthec*delthec
4698 term2=-0.5D0*sig0inv*delthe0*delthe0
4699 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4700 C NaNs in taking the logarithm. We extract the largest exponent which is added
4701 C to the energy (this being the log of the distribution) at the end of energy
4702 C term evaluation for this virtual-bond angle.
4703 if (term1.gt.term2) then
4705 term2=dexp(term2-termm)
4709 term1=dexp(term1-termm)
4712 C The ratio between the gamma-independent and gamma-dependent lobes of
4713 C the distribution is a Gaussian function of thet_pred_mean too.
4714 diffak=gthet(2,it)-thet_pred_mean
4715 ratak=diffak/gthet(3,it)**2
4716 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4717 C Let's differentiate it in thet_pred_mean NOW.
4719 C Now put together the distribution terms to make complete distribution.
4720 termexp=term1+ak*term2
4721 termpre=sigc+ak*sig0i
4722 C Contribution of the bending energy from this theta is just the -log of
4723 C the sum of the contributions from the two lobes and the pre-exponential
4724 C factor. Simple enough, isn't it?
4725 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4726 C NOW the derivatives!!!
4727 C 6/6/97 Take into account the deformation.
4728 E_theta=(delthec*sigcsq*term1
4729 & +ak*delthe0*sig0inv*term2)/termexp
4730 E_tc=((sigtc+aktc*sig0i)/termpre
4731 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4732 & aktc*term2)/termexp)
4735 c-----------------------------------------------------------------------------
4736 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4737 implicit real*8 (a-h,o-z)
4738 include 'DIMENSIONS'
4739 include 'COMMON.LOCAL'
4740 include 'COMMON.IOUNITS'
4741 common /calcthet/ term1,term2,termm,diffak,ratak,
4742 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4743 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4744 delthec=thetai-thet_pred_mean
4745 delthe0=thetai-theta0i
4746 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4747 t3 = thetai-thet_pred_mean
4751 t14 = t12+t6*sigsqtc
4753 t21 = thetai-theta0i
4759 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4760 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4761 & *(-t12*t9-ak*sig0inv*t27)
4765 C--------------------------------------------------------------------------
4766 subroutine ebend(etheta)
4768 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4769 C angles gamma and its derivatives in consecutive thetas and gammas.
4770 C ab initio-derived potentials from
4771 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4773 implicit real*8 (a-h,o-z)
4774 include 'DIMENSIONS'
4775 include 'COMMON.LOCAL'
4776 include 'COMMON.GEO'
4777 include 'COMMON.INTERACT'
4778 include 'COMMON.DERIV'
4779 include 'COMMON.VAR'
4780 include 'COMMON.CHAIN'
4781 include 'COMMON.IOUNITS'
4782 include 'COMMON.NAMES'
4783 include 'COMMON.FFIELD'
4784 include 'COMMON.CONTROL'
4785 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4786 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4787 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4788 & sinph1ph2(maxdouble,maxdouble)
4789 logical lprn /.false./, lprn1 /.false./
4791 do i=ithet_start,ithet_end
4792 if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4793 &(itype(i).eq.ntyp1)) cycle
4797 theti2=0.5d0*theta(i)
4798 ityp2=ithetyp(itype(i-1))
4800 coskt(k)=dcos(k*theti2)
4801 sinkt(k)=dsin(k*theti2)
4804 if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
4807 if (phii.ne.phii) phii=150.0
4811 ityp1=ithetyp(itype(i-2))
4813 cosph1(k)=dcos(k*phii)
4814 sinph1(k)=dsin(k*phii)
4818 ityp1=ithetyp(itype(i-2))
4824 if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
4827 if (phii1.ne.phii1) phii1=150.0
4832 ityp3=ithetyp(itype(i))
4834 cosph2(k)=dcos(k*phii1)
4835 sinph2(k)=dsin(k*phii1)
4839 ityp3=ithetyp(itype(i))
4845 ethetai=aa0thet(ityp1,ityp2,ityp3)
4848 ccl=cosph1(l)*cosph2(k-l)
4849 ssl=sinph1(l)*sinph2(k-l)
4850 scl=sinph1(l)*cosph2(k-l)
4851 csl=cosph1(l)*sinph2(k-l)
4852 cosph1ph2(l,k)=ccl-ssl
4853 cosph1ph2(k,l)=ccl+ssl
4854 sinph1ph2(l,k)=scl+csl
4855 sinph1ph2(k,l)=scl-csl
4859 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4860 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4861 write (iout,*) "coskt and sinkt"
4863 write (iout,*) k,coskt(k),sinkt(k)
4867 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4868 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4871 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4872 & " ethetai",ethetai
4875 write (iout,*) "cosph and sinph"
4877 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4879 write (iout,*) "cosph1ph2 and sinph2ph2"
4882 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4883 & sinph1ph2(l,k),sinph1ph2(k,l)
4886 write(iout,*) "ethetai",ethetai
4890 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4891 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4892 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4893 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4894 ethetai=ethetai+sinkt(m)*aux
4895 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4896 dephii=dephii+k*sinkt(m)*(
4897 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4898 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4899 dephii1=dephii1+k*sinkt(m)*(
4900 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4901 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4903 & write (iout,*) "m",m," k",k," bbthet",
4904 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4905 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4906 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4907 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4911 & write(iout,*) "ethetai",ethetai
4915 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4916 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4917 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4918 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4919 ethetai=ethetai+sinkt(m)*aux
4920 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4921 dephii=dephii+l*sinkt(m)*(
4922 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4923 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4924 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4925 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4926 dephii1=dephii1+(k-l)*sinkt(m)*(
4927 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4928 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4929 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
4930 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4932 write (iout,*) "m",m," k",k," l",l," ffthet",
4933 & ffthet(l,k,m,ityp1,ityp2,ityp3),
4934 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4935 & ggthet(l,k,m,ityp1,ityp2,ityp3),
4936 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4937 write (iout,*) cosph1ph2(l,k)*sinkt(m),
4938 & cosph1ph2(k,l)*sinkt(m),
4939 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4946 if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
4947 & 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
4948 & phii1*rad2deg,ethetai
4950 etheta=etheta+ethetai
4951 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4952 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4953 gloc(nphi+i-2,icg)=wang*dethetai
4959 c-----------------------------------------------------------------------------
4960 subroutine esc(escloc)
4961 C Calculate the local energy of a side chain and its derivatives in the
4962 C corresponding virtual-bond valence angles THETA and the spherical angles
4964 implicit real*8 (a-h,o-z)
4965 include 'DIMENSIONS'
4966 include 'COMMON.GEO'
4967 include 'COMMON.LOCAL'
4968 include 'COMMON.VAR'
4969 include 'COMMON.INTERACT'
4970 include 'COMMON.DERIV'
4971 include 'COMMON.CHAIN'
4972 include 'COMMON.IOUNITS'
4973 include 'COMMON.NAMES'
4974 include 'COMMON.FFIELD'
4975 include 'COMMON.CONTROL'
4976 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4977 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4978 common /sccalc/ time11,time12,time112,theti,it,nlobit
4981 c write (iout,'(a)') 'ESC'
4982 do i=loc_start,loc_end
4984 if (it.eq.10) goto 1
4986 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4987 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4988 theti=theta(i+1)-pipol
4993 if (x(2).gt.pi-delta) then
4997 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4999 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5000 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
5002 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5003 & ddersc0(1),dersc(1))
5004 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
5005 & ddersc0(3),dersc(3))
5007 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5009 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5010 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5011 & dersc0(2),esclocbi,dersc02)
5012 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5014 call splinthet(x(2),0.5d0*delta,ss,ssd)
5019 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5021 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5022 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5024 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5026 c write (iout,*) escloci
5027 else if (x(2).lt.delta) then
5031 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5033 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5034 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5036 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5037 & ddersc0(1),dersc(1))
5038 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5039 & ddersc0(3),dersc(3))
5041 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5043 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5044 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5045 & dersc0(2),esclocbi,dersc02)
5046 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5051 call splinthet(x(2),0.5d0*delta,ss,ssd)
5053 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5055 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5056 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5058 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5059 c write (iout,*) escloci
5061 call enesc(x,escloci,dersc,ddummy,.false.)
5064 escloc=escloc+escloci
5065 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5066 & 'escloc',i,escloci
5067 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5069 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5071 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5072 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5077 C---------------------------------------------------------------------------
5078 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5079 implicit real*8 (a-h,o-z)
5080 include 'DIMENSIONS'
5081 include 'COMMON.GEO'
5082 include 'COMMON.LOCAL'
5083 include 'COMMON.IOUNITS'
5084 common /sccalc/ time11,time12,time112,theti,it,nlobit
5085 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5086 double precision contr(maxlob,-1:1)
5088 c write (iout,*) 'it=',it,' nlobit=',nlobit
5092 if (mixed) ddersc(j)=0.0d0
5096 C Because of periodicity of the dependence of the SC energy in omega we have
5097 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5098 C To avoid underflows, first compute & store the exponents.
5106 z(k)=x(k)-censc(k,j,it)
5111 Axk=Axk+gaussc(l,k,j,it)*z(l)
5117 expfac=expfac+Ax(k,j,iii)*z(k)
5125 C As in the case of ebend, we want to avoid underflows in exponentiation and
5126 C subsequent NaNs and INFs in energy calculation.
5127 C Find the largest exponent
5131 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5135 cd print *,'it=',it,' emin=',emin
5137 C Compute the contribution to SC energy and derivatives
5142 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5143 if(adexp.ne.adexp) adexp=1.0
5146 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5148 cd print *,'j=',j,' expfac=',expfac
5149 escloc_i=escloc_i+expfac
5151 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5155 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5156 & +gaussc(k,2,j,it))*expfac
5163 dersc(1)=dersc(1)/cos(theti)**2
5164 ddersc(1)=ddersc(1)/cos(theti)**2
5167 escloci=-(dlog(escloc_i)-emin)
5169 dersc(j)=dersc(j)/escloc_i
5173 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5178 C------------------------------------------------------------------------------
5179 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5180 implicit real*8 (a-h,o-z)
5181 include 'DIMENSIONS'
5182 include 'COMMON.GEO'
5183 include 'COMMON.LOCAL'
5184 include 'COMMON.IOUNITS'
5185 common /sccalc/ time11,time12,time112,theti,it,nlobit
5186 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5187 double precision contr(maxlob)
5198 z(k)=x(k)-censc(k,j,it)
5204 Axk=Axk+gaussc(l,k,j,it)*z(l)
5210 expfac=expfac+Ax(k,j)*z(k)
5215 C As in the case of ebend, we want to avoid underflows in exponentiation and
5216 C subsequent NaNs and INFs in energy calculation.
5217 C Find the largest exponent
5220 if (emin.gt.contr(j)) emin=contr(j)
5224 C Compute the contribution to SC energy and derivatives
5228 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5229 escloc_i=escloc_i+expfac
5231 dersc(k)=dersc(k)+Ax(k,j)*expfac
5233 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5234 & +gaussc(1,2,j,it))*expfac
5238 dersc(1)=dersc(1)/cos(theti)**2
5239 dersc12=dersc12/cos(theti)**2
5240 escloci=-(dlog(escloc_i)-emin)
5242 dersc(j)=dersc(j)/escloc_i
5244 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5248 c----------------------------------------------------------------------------------
5249 subroutine esc(escloc)
5250 C Calculate the local energy of a side chain and its derivatives in the
5251 C corresponding virtual-bond valence angles THETA and the spherical angles
5252 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5253 C added by Urszula Kozlowska. 07/11/2007
5255 implicit real*8 (a-h,o-z)
5256 include 'DIMENSIONS'
5257 include 'COMMON.GEO'
5258 include 'COMMON.LOCAL'
5259 include 'COMMON.VAR'
5260 include 'COMMON.SCROT'
5261 include 'COMMON.INTERACT'
5262 include 'COMMON.DERIV'
5263 include 'COMMON.CHAIN'
5264 include 'COMMON.IOUNITS'
5265 include 'COMMON.NAMES'
5266 include 'COMMON.FFIELD'
5267 include 'COMMON.CONTROL'
5268 include 'COMMON.VECTORS'
5269 double precision x_prime(3),y_prime(3),z_prime(3)
5270 & , sumene,dsc_i,dp2_i,x(65),
5271 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5272 & de_dxx,de_dyy,de_dzz,de_dt
5273 double precision s1_t,s1_6_t,s2_t,s2_6_t
5275 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5276 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5277 & dt_dCi(3),dt_dCi1(3)
5278 common /sccalc/ time11,time12,time112,theti,it,nlobit
5281 do i=loc_start,loc_end
5282 costtab(i+1) =dcos(theta(i+1))
5283 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5284 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5285 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5286 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5287 cosfac=dsqrt(cosfac2)
5288 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5289 sinfac=dsqrt(sinfac2)
5291 if (it.eq.10) goto 1
5293 C Compute the axes of tghe local cartesian coordinates system; store in
5294 c x_prime, y_prime and z_prime
5301 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5302 C & dc_norm(3,i+nres)
5304 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5305 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5308 z_prime(j) = -uz(j,i-1)
5311 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5312 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5313 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5314 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5315 c & " xy",scalar(x_prime(1),y_prime(1)),
5316 c & " xz",scalar(x_prime(1),z_prime(1)),
5317 c & " yy",scalar(y_prime(1),y_prime(1)),
5318 c & " yz",scalar(y_prime(1),z_prime(1)),
5319 c & " zz",scalar(z_prime(1),z_prime(1))
5321 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5322 C to local coordinate system. Store in xx, yy, zz.
5328 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5329 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5330 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5337 C Compute the energy of the ith side cbain
5339 c write (2,*) "xx",xx," yy",yy," zz",zz
5342 x(j) = sc_parmin(j,it)
5345 Cc diagnostics - remove later
5347 yy1 = dsin(alph(2))*dcos(omeg(2))
5348 zz1 = -dsin(alph(2))*dsin(omeg(2))
5349 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5350 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5352 C," --- ", xx_w,yy_w,zz_w
5355 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5356 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5358 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5359 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5361 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5362 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5363 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5364 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5365 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5367 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5368 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5369 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5370 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5371 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5373 dsc_i = 0.743d0+x(61)
5375 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5376 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5377 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5378 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5379 s1=(1+x(63))/(0.1d0 + dscp1)
5380 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5381 s2=(1+x(65))/(0.1d0 + dscp2)
5382 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5383 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5384 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5385 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5387 c & dscp1,dscp2,sumene
5388 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5389 escloc = escloc + sumene
5390 c write (2,*) "i",i," escloc",sumene,escloc
5393 C This section to check the numerical derivatives of the energy of ith side
5394 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5395 C #define DEBUG in the code to turn it on.
5397 write (2,*) "sumene =",sumene
5401 write (2,*) xx,yy,zz
5402 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5403 de_dxx_num=(sumenep-sumene)/aincr
5405 write (2,*) "xx+ sumene from enesc=",sumenep
5408 write (2,*) xx,yy,zz
5409 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5410 de_dyy_num=(sumenep-sumene)/aincr
5412 write (2,*) "yy+ sumene from enesc=",sumenep
5415 write (2,*) xx,yy,zz
5416 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5417 de_dzz_num=(sumenep-sumene)/aincr
5419 write (2,*) "zz+ sumene from enesc=",sumenep
5420 costsave=cost2tab(i+1)
5421 sintsave=sint2tab(i+1)
5422 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5423 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5424 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5425 de_dt_num=(sumenep-sumene)/aincr
5426 write (2,*) " t+ sumene from enesc=",sumenep
5427 cost2tab(i+1)=costsave
5428 sint2tab(i+1)=sintsave
5429 C End of diagnostics section.
5432 C Compute the gradient of esc
5434 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5435 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5436 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5437 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5438 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5439 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5440 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5441 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5442 pom1=(sumene3*sint2tab(i+1)+sumene1)
5443 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5444 pom2=(sumene4*cost2tab(i+1)+sumene2)
5445 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5446 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5447 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5448 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5450 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5451 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5452 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5454 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5455 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5456 & +(pom1+pom2)*pom_dx
5458 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5461 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5462 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5463 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5465 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5466 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5467 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5468 & +x(59)*zz**2 +x(60)*xx*zz
5469 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5470 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5471 & +(pom1-pom2)*pom_dy
5473 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5476 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5477 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5478 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5479 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5480 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5481 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5482 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5483 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5485 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5488 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5489 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5490 & +pom1*pom_dt1+pom2*pom_dt2
5492 write(2,*), "de_dt = ", de_dt,de_dt_num
5496 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5497 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5498 cosfac2xx=cosfac2*xx
5499 sinfac2yy=sinfac2*yy
5501 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5503 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5505 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5506 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5507 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5508 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5509 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5510 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5511 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5512 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5513 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5514 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5518 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5519 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5522 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5523 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5524 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5526 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5527 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5531 dXX_Ctab(k,i)=dXX_Ci(k)
5532 dXX_C1tab(k,i)=dXX_Ci1(k)
5533 dYY_Ctab(k,i)=dYY_Ci(k)
5534 dYY_C1tab(k,i)=dYY_Ci1(k)
5535 dZZ_Ctab(k,i)=dZZ_Ci(k)
5536 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5537 dXX_XYZtab(k,i)=dXX_XYZ(k)
5538 dYY_XYZtab(k,i)=dYY_XYZ(k)
5539 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5543 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5544 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5545 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5546 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5547 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5549 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5550 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5551 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5552 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5553 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5554 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5555 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5556 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5558 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5559 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5561 C to check gradient call subroutine check_grad
5567 c------------------------------------------------------------------------------
5568 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5570 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5571 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5572 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5573 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5575 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5576 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5578 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5579 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5580 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5581 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5582 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5584 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5585 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5586 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5587 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5588 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5590 dsc_i = 0.743d0+x(61)
5592 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5593 & *(xx*cost2+yy*sint2))
5594 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5595 & *(xx*cost2-yy*sint2))
5596 s1=(1+x(63))/(0.1d0 + dscp1)
5597 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5598 s2=(1+x(65))/(0.1d0 + dscp2)
5599 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5600 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5601 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5606 c------------------------------------------------------------------------------
5607 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5609 C This procedure calculates two-body contact function g(rij) and its derivative:
5612 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5615 C where x=(rij-r0ij)/delta
5617 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5620 double precision rij,r0ij,eps0ij,fcont,fprimcont
5621 double precision x,x2,x4,delta
5625 if (x.lt.-1.0D0) then
5628 else if (x.le.1.0D0) then
5631 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5632 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5639 c------------------------------------------------------------------------------
5640 subroutine splinthet(theti,delta,ss,ssder)
5641 implicit real*8 (a-h,o-z)
5642 include 'DIMENSIONS'
5643 include 'COMMON.VAR'
5644 include 'COMMON.GEO'
5647 if (theti.gt.pipol) then
5648 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5650 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5655 c------------------------------------------------------------------------------
5656 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5658 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5659 double precision ksi,ksi2,ksi3,a1,a2,a3
5660 a1=fprim0*delta/(f1-f0)
5666 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5667 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5670 c------------------------------------------------------------------------------
5671 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5673 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5674 double precision ksi,ksi2,ksi3,a1,a2,a3
5679 a2=3*(f1x-f0x)-2*fprim0x*delta
5680 a3=fprim0x*delta-2*(f1x-f0x)
5681 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5684 C-----------------------------------------------------------------------------
5686 C-----------------------------------------------------------------------------
5687 subroutine etor(etors,edihcnstr)
5688 implicit real*8 (a-h,o-z)
5689 include 'DIMENSIONS'
5690 include 'COMMON.VAR'
5691 include 'COMMON.GEO'
5692 include 'COMMON.LOCAL'
5693 include 'COMMON.TORSION'
5694 include 'COMMON.INTERACT'
5695 include 'COMMON.DERIV'
5696 include 'COMMON.CHAIN'
5697 include 'COMMON.NAMES'
5698 include 'COMMON.IOUNITS'
5699 include 'COMMON.FFIELD'
5700 include 'COMMON.TORCNSTR'
5701 include 'COMMON.CONTROL'
5703 C Set lprn=.true. for debugging
5707 do i=iphi_start,iphi_end
5709 itori=itortyp(itype(i-2))
5710 itori1=itortyp(itype(i-1))
5713 C Proline-Proline pair is a special case...
5714 if (itori.eq.3 .and. itori1.eq.3) then
5715 if (phii.gt.-dwapi3) then
5717 fac=1.0D0/(1.0D0-cosphi)
5718 etorsi=v1(1,3,3)*fac
5719 etorsi=etorsi+etorsi
5720 etors=etors+etorsi-v1(1,3,3)
5721 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5722 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5725 v1ij=v1(j+1,itori,itori1)
5726 v2ij=v2(j+1,itori,itori1)
5729 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5730 if (energy_dec) etors_ii=etors_ii+
5731 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5732 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5736 v1ij=v1(j,itori,itori1)
5737 v2ij=v2(j,itori,itori1)
5740 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5741 if (energy_dec) etors_ii=etors_ii+
5742 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5743 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5746 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5749 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5750 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5751 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5752 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5753 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5755 ! 6/20/98 - dihedral angle constraints
5758 itori=idih_constr(i)
5761 if (difi.gt.drange(i)) then
5763 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5764 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5765 else if (difi.lt.-drange(i)) then
5767 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5768 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5770 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5771 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5773 ! write (iout,*) 'edihcnstr',edihcnstr
5776 c------------------------------------------------------------------------------
5777 subroutine etor_d(etors_d)
5781 c----------------------------------------------------------------------------
5783 subroutine etor(etors,edihcnstr)
5784 implicit real*8 (a-h,o-z)
5785 include 'DIMENSIONS'
5786 include 'COMMON.VAR'
5787 include 'COMMON.GEO'
5788 include 'COMMON.LOCAL'
5789 include 'COMMON.TORSION'
5790 include 'COMMON.INTERACT'
5791 include 'COMMON.DERIV'
5792 include 'COMMON.CHAIN'
5793 include 'COMMON.NAMES'
5794 include 'COMMON.IOUNITS'
5795 include 'COMMON.FFIELD'
5796 include 'COMMON.TORCNSTR'
5797 include 'COMMON.CONTROL'
5799 C Set lprn=.true. for debugging
5803 do i=iphi_start,iphi_end
5805 itori=itortyp(itype(i-2))
5806 itori1=itortyp(itype(i-1))
5809 C Regular cosine and sine terms
5810 do j=1,nterm(itori,itori1)
5811 v1ij=v1(j,itori,itori1)
5812 v2ij=v2(j,itori,itori1)
5815 etors=etors+v1ij*cosphi+v2ij*sinphi
5816 if (energy_dec) etors_ii=etors_ii+
5817 & v1ij*cosphi+v2ij*sinphi
5818 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5822 C E = SUM ----------------------------------- - v1
5823 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5825 cosphi=dcos(0.5d0*phii)
5826 sinphi=dsin(0.5d0*phii)
5827 do j=1,nlor(itori,itori1)
5828 vl1ij=vlor1(j,itori,itori1)
5829 vl2ij=vlor2(j,itori,itori1)
5830 vl3ij=vlor3(j,itori,itori1)
5831 pom=vl2ij*cosphi+vl3ij*sinphi
5832 pom1=1.0d0/(pom*pom+1.0d0)
5833 etors=etors+vl1ij*pom1
5834 if (energy_dec) etors_ii=etors_ii+
5837 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5839 C Subtract the constant term
5840 etors=etors-v0(itori,itori1)
5841 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5842 & 'etor',i,etors_ii-v0(itori,itori1)
5844 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5845 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5846 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5847 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5848 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5850 ! 6/20/98 - dihedral angle constraints
5852 c do i=1,ndih_constr
5853 do i=idihconstr_start,idihconstr_end
5854 itori=idih_constr(i)
5856 difi=pinorm(phii-phi0(i))
5857 if (difi.gt.drange(i)) then
5859 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5860 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5861 else if (difi.lt.-drange(i)) then
5863 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5864 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5868 c write (iout,*) "gloci", gloc(i-3,icg)
5869 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5870 cd & rad2deg*phi0(i), rad2deg*drange(i),
5871 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5873 cd write (iout,*) 'edihcnstr',edihcnstr
5876 c----------------------------------------------------------------------------
5877 subroutine etor_d(etors_d)
5878 C 6/23/01 Compute double torsional energy
5879 implicit real*8 (a-h,o-z)
5880 include 'DIMENSIONS'
5881 include 'COMMON.VAR'
5882 include 'COMMON.GEO'
5883 include 'COMMON.LOCAL'
5884 include 'COMMON.TORSION'
5885 include 'COMMON.INTERACT'
5886 include 'COMMON.DERIV'
5887 include 'COMMON.CHAIN'
5888 include 'COMMON.NAMES'
5889 include 'COMMON.IOUNITS'
5890 include 'COMMON.FFIELD'
5891 include 'COMMON.TORCNSTR'
5893 C Set lprn=.true. for debugging
5897 do i=iphid_start,iphid_end
5898 itori=itortyp(itype(i-2))
5899 itori1=itortyp(itype(i-1))
5900 itori2=itortyp(itype(i))
5905 do j=1,ntermd_1(itori,itori1,itori2)
5906 v1cij=v1c(1,j,itori,itori1,itori2)
5907 v1sij=v1s(1,j,itori,itori1,itori2)
5908 v2cij=v1c(2,j,itori,itori1,itori2)
5909 v2sij=v1s(2,j,itori,itori1,itori2)
5910 cosphi1=dcos(j*phii)
5911 sinphi1=dsin(j*phii)
5912 cosphi2=dcos(j*phii1)
5913 sinphi2=dsin(j*phii1)
5914 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5915 & v2cij*cosphi2+v2sij*sinphi2
5916 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5917 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5919 do k=2,ntermd_2(itori,itori1,itori2)
5921 v1cdij = v2c(k,l,itori,itori1,itori2)
5922 v2cdij = v2c(l,k,itori,itori1,itori2)
5923 v1sdij = v2s(k,l,itori,itori1,itori2)
5924 v2sdij = v2s(l,k,itori,itori1,itori2)
5925 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5926 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5927 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5928 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5929 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5930 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5931 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5932 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5933 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5934 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5937 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5938 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5939 c write (iout,*) "gloci", gloc(i-3,icg)
5944 c------------------------------------------------------------------------------
5945 subroutine eback_sc_corr(esccor)
5946 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5947 c conformational states; temporarily implemented as differences
5948 c between UNRES torsional potentials (dependent on three types of
5949 c residues) and the torsional potentials dependent on all 20 types
5950 c of residues computed from AM1 energy surfaces of terminally-blocked
5951 c amino-acid residues.
5952 implicit real*8 (a-h,o-z)
5953 include 'DIMENSIONS'
5954 include 'COMMON.VAR'
5955 include 'COMMON.GEO'
5956 include 'COMMON.LOCAL'
5957 include 'COMMON.TORSION'
5958 include 'COMMON.SCCOR'
5959 include 'COMMON.INTERACT'
5960 include 'COMMON.DERIV'
5961 include 'COMMON.CHAIN'
5962 include 'COMMON.NAMES'
5963 include 'COMMON.IOUNITS'
5964 include 'COMMON.FFIELD'
5965 include 'COMMON.CONTROL'
5967 C Set lprn=.true. for debugging
5970 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5972 do i=itau_start,itau_end
5975 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
5976 isccori=isccortyp(itype(i-2))
5977 isccori1=isccortyp(itype(i-1))
5980 cccc Added 9 May 2012
5981 cc Tauangle is torsional engle depending on the value of first digit
5982 c(see comment below)
5983 cc Omicron is flat angle depending on the value of first digit
5984 c(see comment below)
5985 C print *,i,tauangle(1,i)
5987 do intertyp=1,3 !intertyp
5988 cc Added 09 May 2012 (Adasko)
5989 cc Intertyp means interaction type of backbone mainchain correlation:
5990 c 1 = SC...Ca...Ca...Ca
5991 c 2 = Ca...Ca...Ca...SC
5992 c 3 = SC...Ca...Ca...SCi
5994 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5995 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
5996 & (itype(i-1).eq.21)))
5997 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5998 & .or.(itype(i-2).eq.21)))
5999 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6000 & (itype(i-1).eq.21)))) cycle
6001 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
6002 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
6004 do j=1,nterm_sccor(isccori,isccori1)
6005 v1ij=v1sccor(j,intertyp,isccori,isccori1)
6006 v2ij=v2sccor(j,intertyp,isccori,isccori1)
6007 cosphi=dcos(j*tauangle(intertyp,i))
6008 sinphi=dsin(j*tauangle(intertyp,i))
6009 esccor=esccor+v1ij*cosphi+v2ij*sinphi
6010 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6012 C print *,i,tauangle(1,i),gloci
6013 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6014 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6015 c &gloc_sc(intertyp,i-3,icg)
6017 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6018 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6019 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
6020 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6021 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6025 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6029 c----------------------------------------------------------------------------
6030 subroutine multibody(ecorr)
6031 C This subroutine calculates multi-body contributions to energy following
6032 C the idea of Skolnick et al. If side chains I and J make a contact and
6033 C at the same time side chains I+1 and J+1 make a contact, an extra
6034 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6035 implicit real*8 (a-h,o-z)
6036 include 'DIMENSIONS'
6037 include 'COMMON.IOUNITS'
6038 include 'COMMON.DERIV'
6039 include 'COMMON.INTERACT'
6040 include 'COMMON.CONTACTS'
6041 double precision gx(3),gx1(3)
6044 C Set lprn=.true. for debugging
6048 write (iout,'(a)') 'Contact function values:'
6050 write (iout,'(i2,20(1x,i2,f10.5))')
6051 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6066 num_conti=num_cont(i)
6067 num_conti1=num_cont(i1)
6072 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6073 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6074 cd & ' ishift=',ishift
6075 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6076 C The system gains extra energy.
6077 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6078 endif ! j1==j+-ishift
6087 c------------------------------------------------------------------------------
6088 double precision function esccorr(i,j,k,l,jj,kk)
6089 implicit real*8 (a-h,o-z)
6090 include 'DIMENSIONS'
6091 include 'COMMON.IOUNITS'
6092 include 'COMMON.DERIV'
6093 include 'COMMON.INTERACT'
6094 include 'COMMON.CONTACTS'
6095 double precision gx(3),gx1(3)
6100 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6101 C Calculate the multi-body contribution to energy.
6102 C Calculate multi-body contributions to the gradient.
6103 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6104 cd & k,l,(gacont(m,kk,k),m=1,3)
6106 gx(m) =ekl*gacont(m,jj,i)
6107 gx1(m)=eij*gacont(m,kk,k)
6108 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6109 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6110 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6111 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6115 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6120 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6126 c------------------------------------------------------------------------------
6127 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6128 C This subroutine calculates multi-body contributions to hydrogen-bonding
6129 implicit real*8 (a-h,o-z)
6130 include 'DIMENSIONS'
6131 include 'COMMON.IOUNITS'
6134 parameter (max_cont=maxconts)
6135 parameter (max_dim=26)
6136 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6137 double precision zapas(max_dim,maxconts,max_fg_procs),
6138 & zapas_recv(max_dim,maxconts,max_fg_procs)
6139 common /przechowalnia/ zapas
6140 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6141 & status_array(MPI_STATUS_SIZE,maxconts*2)
6143 include 'COMMON.SETUP'
6144 include 'COMMON.FFIELD'
6145 include 'COMMON.DERIV'
6146 include 'COMMON.INTERACT'
6147 include 'COMMON.CONTACTS'
6148 include 'COMMON.CONTROL'
6149 include 'COMMON.LOCAL'
6150 double precision gx(3),gx1(3),time00
6153 C Set lprn=.true. for debugging
6158 if (nfgtasks.le.1) goto 30
6160 write (iout,'(a)') 'Contact function values before RECEIVE:'
6162 write (iout,'(2i3,50(1x,i2,f5.2))')
6163 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6164 & j=1,num_cont_hb(i))
6168 do i=1,ntask_cont_from
6171 do i=1,ntask_cont_to
6174 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6176 C Make the list of contacts to send to send to other procesors
6177 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6179 do i=iturn3_start,iturn3_end
6180 c write (iout,*) "make contact list turn3",i," num_cont",
6182 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6184 do i=iturn4_start,iturn4_end
6185 c write (iout,*) "make contact list turn4",i," num_cont",
6187 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6191 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6193 do j=1,num_cont_hb(i)
6196 iproc=iint_sent_local(k,jjc,ii)
6197 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6198 if (iproc.gt.0) then
6199 ncont_sent(iproc)=ncont_sent(iproc)+1
6200 nn=ncont_sent(iproc)
6202 zapas(2,nn,iproc)=jjc
6203 zapas(3,nn,iproc)=facont_hb(j,i)
6204 zapas(4,nn,iproc)=ees0p(j,i)
6205 zapas(5,nn,iproc)=ees0m(j,i)
6206 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6207 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6208 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6209 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6210 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6211 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6212 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6213 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6214 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6215 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6216 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6217 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6218 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6219 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6220 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6221 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6222 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6223 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6224 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6225 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6226 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6233 & "Numbers of contacts to be sent to other processors",
6234 & (ncont_sent(i),i=1,ntask_cont_to)
6235 write (iout,*) "Contacts sent"
6236 do ii=1,ntask_cont_to
6238 iproc=itask_cont_to(ii)
6239 write (iout,*) nn," contacts to processor",iproc,
6240 & " of CONT_TO_COMM group"
6242 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6250 CorrelID1=nfgtasks+fg_rank+1
6252 C Receive the numbers of needed contacts from other processors
6253 do ii=1,ntask_cont_from
6254 iproc=itask_cont_from(ii)
6256 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6257 & FG_COMM,req(ireq),IERR)
6259 c write (iout,*) "IRECV ended"
6261 C Send the number of contacts needed by other processors
6262 do ii=1,ntask_cont_to
6263 iproc=itask_cont_to(ii)
6265 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6266 & FG_COMM,req(ireq),IERR)
6268 c write (iout,*) "ISEND ended"
6269 c write (iout,*) "number of requests (nn)",ireq
6272 & call MPI_Waitall(ireq,req,status_array,ierr)
6274 c & "Numbers of contacts to be received from other processors",
6275 c & (ncont_recv(i),i=1,ntask_cont_from)
6279 do ii=1,ntask_cont_from
6280 iproc=itask_cont_from(ii)
6282 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6283 c & " of CONT_TO_COMM group"
6287 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6288 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6289 c write (iout,*) "ireq,req",ireq,req(ireq)
6292 C Send the contacts to processors that need them
6293 do ii=1,ntask_cont_to
6294 iproc=itask_cont_to(ii)
6296 c write (iout,*) nn," contacts to processor",iproc,
6297 c & " of CONT_TO_COMM group"
6300 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6301 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6302 c write (iout,*) "ireq,req",ireq,req(ireq)
6304 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6308 c write (iout,*) "number of requests (contacts)",ireq
6309 c write (iout,*) "req",(req(i),i=1,4)
6312 & call MPI_Waitall(ireq,req,status_array,ierr)
6313 do iii=1,ntask_cont_from
6314 iproc=itask_cont_from(iii)
6317 write (iout,*) "Received",nn," contacts from processor",iproc,
6318 & " of CONT_FROM_COMM group"
6321 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6326 ii=zapas_recv(1,i,iii)
6327 c Flag the received contacts to prevent double-counting
6328 jj=-zapas_recv(2,i,iii)
6329 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6331 nnn=num_cont_hb(ii)+1
6334 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6335 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6336 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6337 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6338 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6339 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6340 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6341 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6342 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6343 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6344 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6345 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6346 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6347 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6348 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6349 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6350 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6351 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6352 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6353 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6354 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6355 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6356 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6357 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6362 write (iout,'(a)') 'Contact function values after receive:'
6364 write (iout,'(2i3,50(1x,i3,f5.2))')
6365 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6366 & j=1,num_cont_hb(i))
6373 write (iout,'(a)') 'Contact function values:'
6375 write (iout,'(2i3,50(1x,i3,f5.2))')
6376 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6377 & j=1,num_cont_hb(i))
6381 C Remove the loop below after debugging !!!
6388 C Calculate the local-electrostatic correlation terms
6389 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6391 num_conti=num_cont_hb(i)
6392 num_conti1=num_cont_hb(i+1)
6399 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6400 c & ' jj=',jj,' kk=',kk
6401 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6402 & .or. j.lt.0 .and. j1.gt.0) .and.
6403 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6404 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6405 C The system gains extra energy.
6406 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6407 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6408 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6410 else if (j1.eq.j) then
6411 C Contacts I-J and I-(J+1) occur simultaneously.
6412 C The system loses extra energy.
6413 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6418 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6419 c & ' jj=',jj,' kk=',kk
6421 C Contacts I-J and (I+1)-J occur simultaneously.
6422 C The system loses extra energy.
6423 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6430 c------------------------------------------------------------------------------
6431 subroutine add_hb_contact(ii,jj,itask)
6432 implicit real*8 (a-h,o-z)
6433 include "DIMENSIONS"
6434 include "COMMON.IOUNITS"
6437 parameter (max_cont=maxconts)
6438 parameter (max_dim=26)
6439 include "COMMON.CONTACTS"
6440 double precision zapas(max_dim,maxconts,max_fg_procs),
6441 & zapas_recv(max_dim,maxconts,max_fg_procs)
6442 common /przechowalnia/ zapas
6443 integer i,j,ii,jj,iproc,itask(4),nn
6444 c write (iout,*) "itask",itask
6447 if (iproc.gt.0) then
6448 do j=1,num_cont_hb(ii)
6450 c write (iout,*) "i",ii," j",jj," jjc",jjc
6452 ncont_sent(iproc)=ncont_sent(iproc)+1
6453 nn=ncont_sent(iproc)
6454 zapas(1,nn,iproc)=ii
6455 zapas(2,nn,iproc)=jjc
6456 zapas(3,nn,iproc)=facont_hb(j,ii)
6457 zapas(4,nn,iproc)=ees0p(j,ii)
6458 zapas(5,nn,iproc)=ees0m(j,ii)
6459 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6460 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6461 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6462 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6463 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6464 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6465 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6466 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6467 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6468 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6469 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6470 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6471 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6472 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6473 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6474 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6475 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6476 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6477 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6478 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6479 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6487 c------------------------------------------------------------------------------
6488 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6490 C This subroutine calculates multi-body contributions to hydrogen-bonding
6491 implicit real*8 (a-h,o-z)
6492 include 'DIMENSIONS'
6493 include 'COMMON.IOUNITS'
6496 parameter (max_cont=maxconts)
6497 parameter (max_dim=70)
6498 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6499 double precision zapas(max_dim,maxconts,max_fg_procs),
6500 & zapas_recv(max_dim,maxconts,max_fg_procs)
6501 common /przechowalnia/ zapas
6502 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6503 & status_array(MPI_STATUS_SIZE,maxconts*2)
6505 include 'COMMON.SETUP'
6506 include 'COMMON.FFIELD'
6507 include 'COMMON.DERIV'
6508 include 'COMMON.LOCAL'
6509 include 'COMMON.INTERACT'
6510 include 'COMMON.CONTACTS'
6511 include 'COMMON.CHAIN'
6512 include 'COMMON.CONTROL'
6513 double precision gx(3),gx1(3)
6514 integer num_cont_hb_old(maxres)
6516 double precision eello4,eello5,eelo6,eello_turn6
6517 external eello4,eello5,eello6,eello_turn6
6518 C Set lprn=.true. for debugging
6523 num_cont_hb_old(i)=num_cont_hb(i)
6527 if (nfgtasks.le.1) goto 30
6529 write (iout,'(a)') 'Contact function values before RECEIVE:'
6531 write (iout,'(2i3,50(1x,i2,f5.2))')
6532 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6533 & j=1,num_cont_hb(i))
6537 do i=1,ntask_cont_from
6540 do i=1,ntask_cont_to
6543 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6545 C Make the list of contacts to send to send to other procesors
6546 do i=iturn3_start,iturn3_end
6547 c write (iout,*) "make contact list turn3",i," num_cont",
6549 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6551 do i=iturn4_start,iturn4_end
6552 c write (iout,*) "make contact list turn4",i," num_cont",
6554 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6558 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6560 do j=1,num_cont_hb(i)
6563 iproc=iint_sent_local(k,jjc,ii)
6564 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6565 if (iproc.ne.0) then
6566 ncont_sent(iproc)=ncont_sent(iproc)+1
6567 nn=ncont_sent(iproc)
6569 zapas(2,nn,iproc)=jjc
6570 zapas(3,nn,iproc)=d_cont(j,i)
6574 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6579 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6587 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6598 & "Numbers of contacts to be sent to other processors",
6599 & (ncont_sent(i),i=1,ntask_cont_to)
6600 write (iout,*) "Contacts sent"
6601 do ii=1,ntask_cont_to
6603 iproc=itask_cont_to(ii)
6604 write (iout,*) nn," contacts to processor",iproc,
6605 & " of CONT_TO_COMM group"
6607 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6615 CorrelID1=nfgtasks+fg_rank+1
6617 C Receive the numbers of needed contacts from other processors
6618 do ii=1,ntask_cont_from
6619 iproc=itask_cont_from(ii)
6621 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6622 & FG_COMM,req(ireq),IERR)
6624 c write (iout,*) "IRECV ended"
6626 C Send the number of contacts needed by other processors
6627 do ii=1,ntask_cont_to
6628 iproc=itask_cont_to(ii)
6630 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6631 & FG_COMM,req(ireq),IERR)
6633 c write (iout,*) "ISEND ended"
6634 c write (iout,*) "number of requests (nn)",ireq
6637 & call MPI_Waitall(ireq,req,status_array,ierr)
6639 c & "Numbers of contacts to be received from other processors",
6640 c & (ncont_recv(i),i=1,ntask_cont_from)
6644 do ii=1,ntask_cont_from
6645 iproc=itask_cont_from(ii)
6647 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6648 c & " of CONT_TO_COMM group"
6652 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6653 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6654 c write (iout,*) "ireq,req",ireq,req(ireq)
6657 C Send the contacts to processors that need them
6658 do ii=1,ntask_cont_to
6659 iproc=itask_cont_to(ii)
6661 c write (iout,*) nn," contacts to processor",iproc,
6662 c & " of CONT_TO_COMM group"
6665 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6666 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6667 c write (iout,*) "ireq,req",ireq,req(ireq)
6669 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6673 c write (iout,*) "number of requests (contacts)",ireq
6674 c write (iout,*) "req",(req(i),i=1,4)
6677 & call MPI_Waitall(ireq,req,status_array,ierr)
6678 do iii=1,ntask_cont_from
6679 iproc=itask_cont_from(iii)
6682 write (iout,*) "Received",nn," contacts from processor",iproc,
6683 & " of CONT_FROM_COMM group"
6686 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6691 ii=zapas_recv(1,i,iii)
6692 c Flag the received contacts to prevent double-counting
6693 jj=-zapas_recv(2,i,iii)
6694 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6696 nnn=num_cont_hb(ii)+1
6699 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6703 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6708 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6716 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6725 write (iout,'(a)') 'Contact function values after receive:'
6727 write (iout,'(2i3,50(1x,i3,5f6.3))')
6728 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6729 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6736 write (iout,'(a)') 'Contact function values:'
6738 write (iout,'(2i3,50(1x,i2,5f6.3))')
6739 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6740 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6746 C Remove the loop below after debugging !!!
6753 C Calculate the dipole-dipole interaction energies
6754 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6755 do i=iatel_s,iatel_e+1
6756 num_conti=num_cont_hb(i)
6765 C Calculate the local-electrostatic correlation terms
6766 c write (iout,*) "gradcorr5 in eello5 before loop"
6768 c write (iout,'(i5,3f10.5)')
6769 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6771 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6772 c write (iout,*) "corr loop i",i
6774 num_conti=num_cont_hb(i)
6775 num_conti1=num_cont_hb(i+1)
6782 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6783 c & ' jj=',jj,' kk=',kk
6784 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6785 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6786 & .or. j.lt.0 .and. j1.gt.0) .and.
6787 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6788 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6789 C The system gains extra energy.
6791 sqd1=dsqrt(d_cont(jj,i))
6792 sqd2=dsqrt(d_cont(kk,i1))
6793 sred_geom = sqd1*sqd2
6794 IF (sred_geom.lt.cutoff_corr) THEN
6795 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6797 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6798 cd & ' jj=',jj,' kk=',kk
6799 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6800 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6802 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6803 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6806 cd write (iout,*) 'sred_geom=',sred_geom,
6807 cd & ' ekont=',ekont,' fprim=',fprimcont,
6808 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6809 cd write (iout,*) "g_contij",g_contij
6810 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6811 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6812 call calc_eello(i,jp,i+1,jp1,jj,kk)
6813 if (wcorr4.gt.0.0d0)
6814 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6815 if (energy_dec.and.wcorr4.gt.0.0d0)
6816 1 write (iout,'(a6,4i5,0pf7.3)')
6817 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6818 c write (iout,*) "gradcorr5 before eello5"
6820 c write (iout,'(i5,3f10.5)')
6821 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6823 if (wcorr5.gt.0.0d0)
6824 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6825 c write (iout,*) "gradcorr5 after eello5"
6827 c write (iout,'(i5,3f10.5)')
6828 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6830 if (energy_dec.and.wcorr5.gt.0.0d0)
6831 1 write (iout,'(a6,4i5,0pf7.3)')
6832 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6833 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6834 cd write(2,*)'ijkl',i,jp,i+1,jp1
6835 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6836 & .or. wturn6.eq.0.0d0))then
6837 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6838 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6839 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6840 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6841 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6842 cd & 'ecorr6=',ecorr6
6843 cd write (iout,'(4e15.5)') sred_geom,
6844 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6845 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6846 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6847 else if (wturn6.gt.0.0d0
6848 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6849 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6850 eturn6=eturn6+eello_turn6(i,jj,kk)
6851 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6852 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6853 cd write (2,*) 'multibody_eello:eturn6',eturn6
6862 num_cont_hb(i)=num_cont_hb_old(i)
6864 c write (iout,*) "gradcorr5 in eello5"
6866 c write (iout,'(i5,3f10.5)')
6867 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6871 c------------------------------------------------------------------------------
6872 subroutine add_hb_contact_eello(ii,jj,itask)
6873 implicit real*8 (a-h,o-z)
6874 include "DIMENSIONS"
6875 include "COMMON.IOUNITS"
6878 parameter (max_cont=maxconts)
6879 parameter (max_dim=70)
6880 include "COMMON.CONTACTS"
6881 double precision zapas(max_dim,maxconts,max_fg_procs),
6882 & zapas_recv(max_dim,maxconts,max_fg_procs)
6883 common /przechowalnia/ zapas
6884 integer i,j,ii,jj,iproc,itask(4),nn
6885 c write (iout,*) "itask",itask
6888 if (iproc.gt.0) then
6889 do j=1,num_cont_hb(ii)
6891 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6893 ncont_sent(iproc)=ncont_sent(iproc)+1
6894 nn=ncont_sent(iproc)
6895 zapas(1,nn,iproc)=ii
6896 zapas(2,nn,iproc)=jjc
6897 zapas(3,nn,iproc)=d_cont(j,ii)
6901 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6906 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6914 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6926 c------------------------------------------------------------------------------
6927 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6928 implicit real*8 (a-h,o-z)
6929 include 'DIMENSIONS'
6930 include 'COMMON.IOUNITS'
6931 include 'COMMON.DERIV'
6932 include 'COMMON.INTERACT'
6933 include 'COMMON.CONTACTS'
6934 double precision gx(3),gx1(3)
6944 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6945 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6946 C Following 4 lines for diagnostics.
6951 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6952 c & 'Contacts ',i,j,
6953 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6954 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6956 C Calculate the multi-body contribution to energy.
6957 c ecorr=ecorr+ekont*ees
6958 C Calculate multi-body contributions to the gradient.
6959 coeffpees0pij=coeffp*ees0pij
6960 coeffmees0mij=coeffm*ees0mij
6961 coeffpees0pkl=coeffp*ees0pkl
6962 coeffmees0mkl=coeffm*ees0mkl
6964 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6965 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6966 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6967 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6968 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6969 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6970 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6971 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6972 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6973 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6974 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6975 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6976 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6977 & coeffmees0mij*gacontm_hb2(ll,kk,k))
6978 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6979 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6980 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
6981 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6982 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6983 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6984 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6985 & coeffmees0mij*gacontm_hb3(ll,kk,k))
6986 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6987 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6988 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6993 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6994 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
6995 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6996 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7001 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7002 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
7003 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7004 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7007 c write (iout,*) "ehbcorr",ekont*ees
7012 C---------------------------------------------------------------------------
7013 subroutine dipole(i,j,jj)
7014 implicit real*8 (a-h,o-z)
7015 include 'DIMENSIONS'
7016 include 'COMMON.IOUNITS'
7017 include 'COMMON.CHAIN'
7018 include 'COMMON.FFIELD'
7019 include 'COMMON.DERIV'
7020 include 'COMMON.INTERACT'
7021 include 'COMMON.CONTACTS'
7022 include 'COMMON.TORSION'
7023 include 'COMMON.VAR'
7024 include 'COMMON.GEO'
7025 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7027 iti1 = itortyp(itype(i+1))
7028 if (j.lt.nres-1) then
7029 itj1 = itortyp(itype(j+1))
7034 dipi(iii,1)=Ub2(iii,i)
7035 dipderi(iii)=Ub2der(iii,i)
7036 dipi(iii,2)=b1(iii,iti1)
7037 dipj(iii,1)=Ub2(iii,j)
7038 dipderj(iii)=Ub2der(iii,j)
7039 dipj(iii,2)=b1(iii,itj1)
7043 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7046 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7053 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7057 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7062 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7063 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7065 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7067 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7069 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7074 C---------------------------------------------------------------------------
7075 subroutine calc_eello(i,j,k,l,jj,kk)
7077 C This subroutine computes matrices and vectors needed to calculate
7078 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7080 implicit real*8 (a-h,o-z)
7081 include 'DIMENSIONS'
7082 include 'COMMON.IOUNITS'
7083 include 'COMMON.CHAIN'
7084 include 'COMMON.DERIV'
7085 include 'COMMON.INTERACT'
7086 include 'COMMON.CONTACTS'
7087 include 'COMMON.TORSION'
7088 include 'COMMON.VAR'
7089 include 'COMMON.GEO'
7090 include 'COMMON.FFIELD'
7091 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7092 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7095 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7096 cd & ' jj=',jj,' kk=',kk
7097 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7098 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7099 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7102 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7103 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7106 call transpose2(aa1(1,1),aa1t(1,1))
7107 call transpose2(aa2(1,1),aa2t(1,1))
7110 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7111 & aa1tder(1,1,lll,kkk))
7112 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7113 & aa2tder(1,1,lll,kkk))
7117 C parallel orientation of the two CA-CA-CA frames.
7119 iti=itortyp(itype(i))
7123 itk1=itortyp(itype(k+1))
7124 itj=itortyp(itype(j))
7125 if (l.lt.nres-1) then
7126 itl1=itortyp(itype(l+1))
7130 C A1 kernel(j+1) A2T
7132 cd write (iout,'(3f10.5,5x,3f10.5)')
7133 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7135 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7136 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7137 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7138 C Following matrices are needed only for 6-th order cumulants
7139 IF (wcorr6.gt.0.0d0) THEN
7140 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7141 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7142 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7143 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7144 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7145 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7146 & ADtEAderx(1,1,1,1,1,1))
7148 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7149 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7150 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7151 & ADtEA1derx(1,1,1,1,1,1))
7153 C End 6-th order cumulants
7156 cd write (2,*) 'In calc_eello6'
7158 cd write (2,*) 'iii=',iii
7160 cd write (2,*) 'kkk=',kkk
7162 cd write (2,'(3(2f10.5),5x)')
7163 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7168 call transpose2(EUgder(1,1,k),auxmat(1,1))
7169 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7170 call transpose2(EUg(1,1,k),auxmat(1,1))
7171 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7172 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7176 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7177 & EAEAderx(1,1,lll,kkk,iii,1))
7181 C A1T kernel(i+1) A2
7182 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7183 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7184 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7185 C Following matrices are needed only for 6-th order cumulants
7186 IF (wcorr6.gt.0.0d0) THEN
7187 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7188 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7189 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7190 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7191 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7192 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7193 & ADtEAderx(1,1,1,1,1,2))
7194 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7195 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7196 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7197 & ADtEA1derx(1,1,1,1,1,2))
7199 C End 6-th order cumulants
7200 call transpose2(EUgder(1,1,l),auxmat(1,1))
7201 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7202 call transpose2(EUg(1,1,l),auxmat(1,1))
7203 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7204 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7208 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7209 & EAEAderx(1,1,lll,kkk,iii,2))
7214 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7215 C They are needed only when the fifth- or the sixth-order cumulants are
7217 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7218 call transpose2(AEA(1,1,1),auxmat(1,1))
7219 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7220 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7221 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7222 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7223 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7224 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7225 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7226 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7227 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7228 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7229 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7230 call transpose2(AEA(1,1,2),auxmat(1,1))
7231 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7232 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7233 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7234 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7235 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7236 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7237 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7238 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7239 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7240 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7241 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7242 C Calculate the Cartesian derivatives of the vectors.
7246 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7247 call matvec2(auxmat(1,1),b1(1,iti),
7248 & AEAb1derx(1,lll,kkk,iii,1,1))
7249 call matvec2(auxmat(1,1),Ub2(1,i),
7250 & AEAb2derx(1,lll,kkk,iii,1,1))
7251 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7252 & AEAb1derx(1,lll,kkk,iii,2,1))
7253 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7254 & AEAb2derx(1,lll,kkk,iii,2,1))
7255 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7256 call matvec2(auxmat(1,1),b1(1,itj),
7257 & AEAb1derx(1,lll,kkk,iii,1,2))
7258 call matvec2(auxmat(1,1),Ub2(1,j),
7259 & AEAb2derx(1,lll,kkk,iii,1,2))
7260 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7261 & AEAb1derx(1,lll,kkk,iii,2,2))
7262 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7263 & AEAb2derx(1,lll,kkk,iii,2,2))
7270 C Antiparallel orientation of the two CA-CA-CA frames.
7272 iti=itortyp(itype(i))
7276 itk1=itortyp(itype(k+1))
7277 itl=itortyp(itype(l))
7278 itj=itortyp(itype(j))
7279 if (j.lt.nres-1) then
7280 itj1=itortyp(itype(j+1))
7284 C A2 kernel(j-1)T A1T
7285 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7286 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7287 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7288 C Following matrices are needed only for 6-th order cumulants
7289 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7290 & j.eq.i+4 .and. l.eq.i+3)) THEN
7291 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7292 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7293 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7294 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7295 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7296 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7297 & ADtEAderx(1,1,1,1,1,1))
7298 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7299 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7300 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7301 & ADtEA1derx(1,1,1,1,1,1))
7303 C End 6-th order cumulants
7304 call transpose2(EUgder(1,1,k),auxmat(1,1))
7305 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7306 call transpose2(EUg(1,1,k),auxmat(1,1))
7307 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7308 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7312 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7313 & EAEAderx(1,1,lll,kkk,iii,1))
7317 C A2T kernel(i+1)T A1
7318 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7319 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7320 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7321 C Following matrices are needed only for 6-th order cumulants
7322 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7323 & j.eq.i+4 .and. l.eq.i+3)) THEN
7324 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7325 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7326 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7327 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7328 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7329 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7330 & ADtEAderx(1,1,1,1,1,2))
7331 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7332 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7333 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7334 & ADtEA1derx(1,1,1,1,1,2))
7336 C End 6-th order cumulants
7337 call transpose2(EUgder(1,1,j),auxmat(1,1))
7338 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7339 call transpose2(EUg(1,1,j),auxmat(1,1))
7340 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7341 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7345 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7346 & EAEAderx(1,1,lll,kkk,iii,2))
7351 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7352 C They are needed only when the fifth- or the sixth-order cumulants are
7354 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7355 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7356 call transpose2(AEA(1,1,1),auxmat(1,1))
7357 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7358 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7359 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7360 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7361 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7362 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7363 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7364 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7365 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7366 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7367 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7368 call transpose2(AEA(1,1,2),auxmat(1,1))
7369 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7370 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7371 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7372 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7373 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7374 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7375 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7376 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7377 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7378 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7379 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7380 C Calculate the Cartesian derivatives of the vectors.
7384 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7385 call matvec2(auxmat(1,1),b1(1,iti),
7386 & AEAb1derx(1,lll,kkk,iii,1,1))
7387 call matvec2(auxmat(1,1),Ub2(1,i),
7388 & AEAb2derx(1,lll,kkk,iii,1,1))
7389 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7390 & AEAb1derx(1,lll,kkk,iii,2,1))
7391 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7392 & AEAb2derx(1,lll,kkk,iii,2,1))
7393 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7394 call matvec2(auxmat(1,1),b1(1,itl),
7395 & AEAb1derx(1,lll,kkk,iii,1,2))
7396 call matvec2(auxmat(1,1),Ub2(1,l),
7397 & AEAb2derx(1,lll,kkk,iii,1,2))
7398 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7399 & AEAb1derx(1,lll,kkk,iii,2,2))
7400 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7401 & AEAb2derx(1,lll,kkk,iii,2,2))
7410 C---------------------------------------------------------------------------
7411 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7412 & KK,KKderg,AKA,AKAderg,AKAderx)
7416 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7417 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7418 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7423 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7425 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7428 cd if (lprn) write (2,*) 'In kernel'
7430 cd if (lprn) write (2,*) 'kkk=',kkk
7432 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7433 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7435 cd write (2,*) 'lll=',lll
7436 cd write (2,*) 'iii=1'
7438 cd write (2,'(3(2f10.5),5x)')
7439 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7442 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7443 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7445 cd write (2,*) 'lll=',lll
7446 cd write (2,*) 'iii=2'
7448 cd write (2,'(3(2f10.5),5x)')
7449 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7456 C---------------------------------------------------------------------------
7457 double precision function eello4(i,j,k,l,jj,kk)
7458 implicit real*8 (a-h,o-z)
7459 include 'DIMENSIONS'
7460 include 'COMMON.IOUNITS'
7461 include 'COMMON.CHAIN'
7462 include 'COMMON.DERIV'
7463 include 'COMMON.INTERACT'
7464 include 'COMMON.CONTACTS'
7465 include 'COMMON.TORSION'
7466 include 'COMMON.VAR'
7467 include 'COMMON.GEO'
7468 double precision pizda(2,2),ggg1(3),ggg2(3)
7469 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7473 cd print *,'eello4:',i,j,k,l,jj,kk
7474 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7475 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7476 cold eij=facont_hb(jj,i)
7477 cold ekl=facont_hb(kk,k)
7479 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7480 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7481 gcorr_loc(k-1)=gcorr_loc(k-1)
7482 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7484 gcorr_loc(l-1)=gcorr_loc(l-1)
7485 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7487 gcorr_loc(j-1)=gcorr_loc(j-1)
7488 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7493 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7494 & -EAEAderx(2,2,lll,kkk,iii,1)
7495 cd derx(lll,kkk,iii)=0.0d0
7499 cd gcorr_loc(l-1)=0.0d0
7500 cd gcorr_loc(j-1)=0.0d0
7501 cd gcorr_loc(k-1)=0.0d0
7503 cd write (iout,*)'Contacts have occurred for peptide groups',
7504 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7505 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7506 if (j.lt.nres-1) then
7513 if (l.lt.nres-1) then
7521 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7522 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7523 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7524 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7525 cgrad ghalf=0.5d0*ggg1(ll)
7526 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7527 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7528 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7529 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7530 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7531 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7532 cgrad ghalf=0.5d0*ggg2(ll)
7533 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7534 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7535 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7536 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7537 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7538 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7542 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7547 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7552 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7557 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7561 cd write (2,*) iii,gcorr_loc(iii)
7564 cd write (2,*) 'ekont',ekont
7565 cd write (iout,*) 'eello4',ekont*eel4
7568 C---------------------------------------------------------------------------
7569 double precision function eello5(i,j,k,l,jj,kk)
7570 implicit real*8 (a-h,o-z)
7571 include 'DIMENSIONS'
7572 include 'COMMON.IOUNITS'
7573 include 'COMMON.CHAIN'
7574 include 'COMMON.DERIV'
7575 include 'COMMON.INTERACT'
7576 include 'COMMON.CONTACTS'
7577 include 'COMMON.TORSION'
7578 include 'COMMON.VAR'
7579 include 'COMMON.GEO'
7580 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7581 double precision ggg1(3),ggg2(3)
7582 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7587 C /l\ / \ \ / \ / \ / C
7588 C / \ / \ \ / \ / \ / C
7589 C j| o |l1 | o | o| o | | o |o C
7590 C \ |/k\| |/ \| / |/ \| |/ \| C
7591 C \i/ \ / \ / / \ / \ C
7593 C (I) (II) (III) (IV) C
7595 C eello5_1 eello5_2 eello5_3 eello5_4 C
7597 C Antiparallel chains C
7600 C /j\ / \ \ / \ / \ / C
7601 C / \ / \ \ / \ / \ / C
7602 C j1| o |l | o | o| o | | o |o C
7603 C \ |/k\| |/ \| / |/ \| |/ \| C
7604 C \i/ \ / \ / / \ / \ C
7606 C (I) (II) (III) (IV) C
7608 C eello5_1 eello5_2 eello5_3 eello5_4 C
7610 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7612 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7613 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7618 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7620 itk=itortyp(itype(k))
7621 itl=itortyp(itype(l))
7622 itj=itortyp(itype(j))
7627 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7628 cd & eel5_3_num,eel5_4_num)
7632 derx(lll,kkk,iii)=0.0d0
7636 cd eij=facont_hb(jj,i)
7637 cd ekl=facont_hb(kk,k)
7639 cd write (iout,*)'Contacts have occurred for peptide groups',
7640 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7642 C Contribution from the graph I.
7643 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7644 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7645 call transpose2(EUg(1,1,k),auxmat(1,1))
7646 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7647 vv(1)=pizda(1,1)-pizda(2,2)
7648 vv(2)=pizda(1,2)+pizda(2,1)
7649 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7650 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7651 C Explicit gradient in virtual-dihedral angles.
7652 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7653 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7654 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7655 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7656 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7657 vv(1)=pizda(1,1)-pizda(2,2)
7658 vv(2)=pizda(1,2)+pizda(2,1)
7659 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7660 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7661 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7662 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7663 vv(1)=pizda(1,1)-pizda(2,2)
7664 vv(2)=pizda(1,2)+pizda(2,1)
7666 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7667 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7668 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7670 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7671 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7672 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7674 C Cartesian gradient
7678 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7680 vv(1)=pizda(1,1)-pizda(2,2)
7681 vv(2)=pizda(1,2)+pizda(2,1)
7682 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7683 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7684 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7690 C Contribution from graph II
7691 call transpose2(EE(1,1,itk),auxmat(1,1))
7692 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7693 vv(1)=pizda(1,1)+pizda(2,2)
7694 vv(2)=pizda(2,1)-pizda(1,2)
7695 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7696 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7697 C Explicit gradient in virtual-dihedral angles.
7698 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7699 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7700 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7701 vv(1)=pizda(1,1)+pizda(2,2)
7702 vv(2)=pizda(2,1)-pizda(1,2)
7704 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7705 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7706 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7708 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7709 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7710 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7712 C Cartesian gradient
7716 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7718 vv(1)=pizda(1,1)+pizda(2,2)
7719 vv(2)=pizda(2,1)-pizda(1,2)
7720 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7721 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7722 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7730 C Parallel orientation
7731 C Contribution from graph III
7732 call transpose2(EUg(1,1,l),auxmat(1,1))
7733 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7734 vv(1)=pizda(1,1)-pizda(2,2)
7735 vv(2)=pizda(1,2)+pizda(2,1)
7736 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7737 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7738 C Explicit gradient in virtual-dihedral angles.
7739 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7740 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7741 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7742 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7743 vv(1)=pizda(1,1)-pizda(2,2)
7744 vv(2)=pizda(1,2)+pizda(2,1)
7745 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7746 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7747 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7748 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7749 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7750 vv(1)=pizda(1,1)-pizda(2,2)
7751 vv(2)=pizda(1,2)+pizda(2,1)
7752 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7753 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7754 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7755 C Cartesian gradient
7759 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7761 vv(1)=pizda(1,1)-pizda(2,2)
7762 vv(2)=pizda(1,2)+pizda(2,1)
7763 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7764 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7765 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7770 C Contribution from graph IV
7772 call transpose2(EE(1,1,itl),auxmat(1,1))
7773 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7774 vv(1)=pizda(1,1)+pizda(2,2)
7775 vv(2)=pizda(2,1)-pizda(1,2)
7776 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7777 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7778 C Explicit gradient in virtual-dihedral angles.
7779 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7780 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7781 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7782 vv(1)=pizda(1,1)+pizda(2,2)
7783 vv(2)=pizda(2,1)-pizda(1,2)
7784 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7785 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7786 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7787 C Cartesian gradient
7791 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7793 vv(1)=pizda(1,1)+pizda(2,2)
7794 vv(2)=pizda(2,1)-pizda(1,2)
7795 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7796 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7797 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7802 C Antiparallel orientation
7803 C Contribution from graph III
7805 call transpose2(EUg(1,1,j),auxmat(1,1))
7806 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7807 vv(1)=pizda(1,1)-pizda(2,2)
7808 vv(2)=pizda(1,2)+pizda(2,1)
7809 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7810 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7811 C Explicit gradient in virtual-dihedral angles.
7812 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7813 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7814 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7815 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7816 vv(1)=pizda(1,1)-pizda(2,2)
7817 vv(2)=pizda(1,2)+pizda(2,1)
7818 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7819 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7820 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7821 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7822 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7823 vv(1)=pizda(1,1)-pizda(2,2)
7824 vv(2)=pizda(1,2)+pizda(2,1)
7825 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7826 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7827 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7828 C Cartesian gradient
7832 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7834 vv(1)=pizda(1,1)-pizda(2,2)
7835 vv(2)=pizda(1,2)+pizda(2,1)
7836 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7837 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7838 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7843 C Contribution from graph IV
7845 call transpose2(EE(1,1,itj),auxmat(1,1))
7846 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7847 vv(1)=pizda(1,1)+pizda(2,2)
7848 vv(2)=pizda(2,1)-pizda(1,2)
7849 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7850 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7851 C Explicit gradient in virtual-dihedral angles.
7852 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7853 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7854 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7855 vv(1)=pizda(1,1)+pizda(2,2)
7856 vv(2)=pizda(2,1)-pizda(1,2)
7857 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7858 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7859 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7860 C Cartesian gradient
7864 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7866 vv(1)=pizda(1,1)+pizda(2,2)
7867 vv(2)=pizda(2,1)-pizda(1,2)
7868 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7869 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7870 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7876 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7877 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7878 cd write (2,*) 'ijkl',i,j,k,l
7879 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7880 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7882 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7883 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7884 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7885 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7886 if (j.lt.nres-1) then
7893 if (l.lt.nres-1) then
7903 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7904 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7905 C summed up outside the subrouine as for the other subroutines
7906 C handling long-range interactions. The old code is commented out
7907 C with "cgrad" to keep track of changes.
7909 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7910 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7911 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7912 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7913 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7914 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7915 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7916 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7917 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7918 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7920 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7921 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7922 cgrad ghalf=0.5d0*ggg1(ll)
7924 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7925 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7926 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7927 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7928 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7929 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7930 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7931 cgrad ghalf=0.5d0*ggg2(ll)
7933 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7934 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7935 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7936 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7937 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7938 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7943 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7944 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7949 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7950 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7956 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7961 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7965 cd write (2,*) iii,g_corr5_loc(iii)
7968 cd write (2,*) 'ekont',ekont
7969 cd write (iout,*) 'eello5',ekont*eel5
7972 c--------------------------------------------------------------------------
7973 double precision function eello6(i,j,k,l,jj,kk)
7974 implicit real*8 (a-h,o-z)
7975 include 'DIMENSIONS'
7976 include 'COMMON.IOUNITS'
7977 include 'COMMON.CHAIN'
7978 include 'COMMON.DERIV'
7979 include 'COMMON.INTERACT'
7980 include 'COMMON.CONTACTS'
7981 include 'COMMON.TORSION'
7982 include 'COMMON.VAR'
7983 include 'COMMON.GEO'
7984 include 'COMMON.FFIELD'
7985 double precision ggg1(3),ggg2(3)
7986 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7991 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7999 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8000 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8004 derx(lll,kkk,iii)=0.0d0
8008 cd eij=facont_hb(jj,i)
8009 cd ekl=facont_hb(kk,k)
8015 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8016 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8017 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8018 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8019 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8020 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8022 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8023 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8024 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8025 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8026 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8027 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8031 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8033 C If turn contributions are considered, they will be handled separately.
8034 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8035 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8036 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8037 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8038 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8039 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8040 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8042 if (j.lt.nres-1) then
8049 if (l.lt.nres-1) then
8057 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8058 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8059 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8060 cgrad ghalf=0.5d0*ggg1(ll)
8062 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8063 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8064 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8065 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8066 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8067 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8068 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8069 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8070 cgrad ghalf=0.5d0*ggg2(ll)
8071 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8073 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8074 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8075 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8076 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8077 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8078 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8083 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8084 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8089 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8090 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8096 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8101 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8105 cd write (2,*) iii,g_corr6_loc(iii)
8108 cd write (2,*) 'ekont',ekont
8109 cd write (iout,*) 'eello6',ekont*eel6
8112 c--------------------------------------------------------------------------
8113 double precision function eello6_graph1(i,j,k,l,imat,swap)
8114 implicit real*8 (a-h,o-z)
8115 include 'DIMENSIONS'
8116 include 'COMMON.IOUNITS'
8117 include 'COMMON.CHAIN'
8118 include 'COMMON.DERIV'
8119 include 'COMMON.INTERACT'
8120 include 'COMMON.CONTACTS'
8121 include 'COMMON.TORSION'
8122 include 'COMMON.VAR'
8123 include 'COMMON.GEO'
8124 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8128 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8130 C Parallel Antiparallel
8136 C \ j|/k\| / \ |/k\|l /
8141 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8142 itk=itortyp(itype(k))
8143 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8144 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8145 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8146 call transpose2(EUgC(1,1,k),auxmat(1,1))
8147 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8148 vv1(1)=pizda1(1,1)-pizda1(2,2)
8149 vv1(2)=pizda1(1,2)+pizda1(2,1)
8150 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8151 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8152 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8153 s5=scalar2(vv(1),Dtobr2(1,i))
8154 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8155 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8156 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8157 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8158 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8159 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8160 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8161 & +scalar2(vv(1),Dtobr2der(1,i)))
8162 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8163 vv1(1)=pizda1(1,1)-pizda1(2,2)
8164 vv1(2)=pizda1(1,2)+pizda1(2,1)
8165 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8166 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8168 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8169 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8170 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8171 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8172 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8174 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8175 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8176 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8177 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8178 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8180 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8181 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8182 vv1(1)=pizda1(1,1)-pizda1(2,2)
8183 vv1(2)=pizda1(1,2)+pizda1(2,1)
8184 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8185 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8186 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8187 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8196 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8197 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8198 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8199 call transpose2(EUgC(1,1,k),auxmat(1,1))
8200 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8202 vv1(1)=pizda1(1,1)-pizda1(2,2)
8203 vv1(2)=pizda1(1,2)+pizda1(2,1)
8204 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8205 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8206 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8207 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8208 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8209 s5=scalar2(vv(1),Dtobr2(1,i))
8210 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8216 c----------------------------------------------------------------------------
8217 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8218 implicit real*8 (a-h,o-z)
8219 include 'DIMENSIONS'
8220 include 'COMMON.IOUNITS'
8221 include 'COMMON.CHAIN'
8222 include 'COMMON.DERIV'
8223 include 'COMMON.INTERACT'
8224 include 'COMMON.CONTACTS'
8225 include 'COMMON.TORSION'
8226 include 'COMMON.VAR'
8227 include 'COMMON.GEO'
8229 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8230 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8233 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8235 C Parallel Antiparallel C
8241 C \ j|/k\| \ |/k\|l C
8246 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8247 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8248 C AL 7/4/01 s1 would occur in the sixth-order moment,
8249 C but not in a cluster cumulant
8251 s1=dip(1,jj,i)*dip(1,kk,k)
8253 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8254 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8255 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8256 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8257 call transpose2(EUg(1,1,k),auxmat(1,1))
8258 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8259 vv(1)=pizda(1,1)-pizda(2,2)
8260 vv(2)=pizda(1,2)+pizda(2,1)
8261 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8262 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8264 eello6_graph2=-(s1+s2+s3+s4)
8266 eello6_graph2=-(s2+s3+s4)
8269 C Derivatives in gamma(i-1)
8272 s1=dipderg(1,jj,i)*dip(1,kk,k)
8274 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8275 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8276 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8277 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8279 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8281 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8283 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8285 C Derivatives in gamma(k-1)
8287 s1=dip(1,jj,i)*dipderg(1,kk,k)
8289 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8290 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8291 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8292 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8293 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8294 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8295 vv(1)=pizda(1,1)-pizda(2,2)
8296 vv(2)=pizda(1,2)+pizda(2,1)
8297 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8299 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8301 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8303 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8304 C Derivatives in gamma(j-1) or gamma(l-1)
8307 s1=dipderg(3,jj,i)*dip(1,kk,k)
8309 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8310 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8311 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8312 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8313 vv(1)=pizda(1,1)-pizda(2,2)
8314 vv(2)=pizda(1,2)+pizda(2,1)
8315 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8318 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8320 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8323 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8324 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8326 C Derivatives in gamma(l-1) or gamma(j-1)
8329 s1=dip(1,jj,i)*dipderg(3,kk,k)
8331 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8332 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8333 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8334 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8335 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8336 vv(1)=pizda(1,1)-pizda(2,2)
8337 vv(2)=pizda(1,2)+pizda(2,1)
8338 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8341 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8343 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8346 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8347 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8349 C Cartesian derivatives.
8351 write (2,*) 'In eello6_graph2'
8353 write (2,*) 'iii=',iii
8355 write (2,*) 'kkk=',kkk
8357 write (2,'(3(2f10.5),5x)')
8358 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8368 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8370 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8373 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8375 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8376 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8378 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8379 call transpose2(EUg(1,1,k),auxmat(1,1))
8380 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8382 vv(1)=pizda(1,1)-pizda(2,2)
8383 vv(2)=pizda(1,2)+pizda(2,1)
8384 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8385 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8387 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8389 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8392 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8394 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8401 c----------------------------------------------------------------------------
8402 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8403 implicit real*8 (a-h,o-z)
8404 include 'DIMENSIONS'
8405 include 'COMMON.IOUNITS'
8406 include 'COMMON.CHAIN'
8407 include 'COMMON.DERIV'
8408 include 'COMMON.INTERACT'
8409 include 'COMMON.CONTACTS'
8410 include 'COMMON.TORSION'
8411 include 'COMMON.VAR'
8412 include 'COMMON.GEO'
8413 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8415 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8417 C Parallel Antiparallel C
8423 C j|/k\| / |/k\|l / C
8428 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8430 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8431 C energy moment and not to the cluster cumulant.
8432 iti=itortyp(itype(i))
8433 if (j.lt.nres-1) then
8434 itj1=itortyp(itype(j+1))
8438 itk=itortyp(itype(k))
8439 itk1=itortyp(itype(k+1))
8440 if (l.lt.nres-1) then
8441 itl1=itortyp(itype(l+1))
8446 s1=dip(4,jj,i)*dip(4,kk,k)
8448 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8449 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8450 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8451 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8452 call transpose2(EE(1,1,itk),auxmat(1,1))
8453 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8454 vv(1)=pizda(1,1)+pizda(2,2)
8455 vv(2)=pizda(2,1)-pizda(1,2)
8456 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8457 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8458 cd & "sum",-(s2+s3+s4)
8460 eello6_graph3=-(s1+s2+s3+s4)
8462 eello6_graph3=-(s2+s3+s4)
8465 C Derivatives in gamma(k-1)
8466 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8467 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8468 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8469 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8470 C Derivatives in gamma(l-1)
8471 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8472 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8473 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8474 vv(1)=pizda(1,1)+pizda(2,2)
8475 vv(2)=pizda(2,1)-pizda(1,2)
8476 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8477 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8478 C Cartesian derivatives.
8484 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8486 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8489 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8491 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8492 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8494 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8495 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8497 vv(1)=pizda(1,1)+pizda(2,2)
8498 vv(2)=pizda(2,1)-pizda(1,2)
8499 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8501 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8503 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8506 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8508 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8510 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8516 c----------------------------------------------------------------------------
8517 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8518 implicit real*8 (a-h,o-z)
8519 include 'DIMENSIONS'
8520 include 'COMMON.IOUNITS'
8521 include 'COMMON.CHAIN'
8522 include 'COMMON.DERIV'
8523 include 'COMMON.INTERACT'
8524 include 'COMMON.CONTACTS'
8525 include 'COMMON.TORSION'
8526 include 'COMMON.VAR'
8527 include 'COMMON.GEO'
8528 include 'COMMON.FFIELD'
8529 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8530 & auxvec1(2),auxmat1(2,2)
8532 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8534 C Parallel Antiparallel C
8540 C \ j|/k\| \ |/k\|l C
8545 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8547 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8548 C energy moment and not to the cluster cumulant.
8549 cd write (2,*) 'eello_graph4: wturn6',wturn6
8550 iti=itortyp(itype(i))
8551 itj=itortyp(itype(j))
8552 if (j.lt.nres-1) then
8553 itj1=itortyp(itype(j+1))
8557 itk=itortyp(itype(k))
8558 if (k.lt.nres-1) then
8559 itk1=itortyp(itype(k+1))
8563 itl=itortyp(itype(l))
8564 if (l.lt.nres-1) then
8565 itl1=itortyp(itype(l+1))
8569 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8570 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8571 cd & ' itl',itl,' itl1',itl1
8574 s1=dip(3,jj,i)*dip(3,kk,k)
8576 s1=dip(2,jj,j)*dip(2,kk,l)
8579 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8580 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8582 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8583 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8585 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8586 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8588 call transpose2(EUg(1,1,k),auxmat(1,1))
8589 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8590 vv(1)=pizda(1,1)-pizda(2,2)
8591 vv(2)=pizda(2,1)+pizda(1,2)
8592 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8593 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8595 eello6_graph4=-(s1+s2+s3+s4)
8597 eello6_graph4=-(s2+s3+s4)
8599 C Derivatives in gamma(i-1)
8603 s1=dipderg(2,jj,i)*dip(3,kk,k)
8605 s1=dipderg(4,jj,j)*dip(2,kk,l)
8608 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8610 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8611 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8613 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8614 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8616 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8617 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8618 cd write (2,*) 'turn6 derivatives'
8620 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8622 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8626 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8628 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8632 C Derivatives in gamma(k-1)
8635 s1=dip(3,jj,i)*dipderg(2,kk,k)
8637 s1=dip(2,jj,j)*dipderg(4,kk,l)
8640 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8641 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8643 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8644 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8646 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8647 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8649 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8650 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8651 vv(1)=pizda(1,1)-pizda(2,2)
8652 vv(2)=pizda(2,1)+pizda(1,2)
8653 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8654 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8656 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8658 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8662 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8664 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8667 C Derivatives in gamma(j-1) or gamma(l-1)
8668 if (l.eq.j+1 .and. l.gt.1) then
8669 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8670 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8671 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8672 vv(1)=pizda(1,1)-pizda(2,2)
8673 vv(2)=pizda(2,1)+pizda(1,2)
8674 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8675 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8676 else if (j.gt.1) then
8677 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8678 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8679 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8680 vv(1)=pizda(1,1)-pizda(2,2)
8681 vv(2)=pizda(2,1)+pizda(1,2)
8682 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8683 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8684 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8686 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8689 C Cartesian derivatives.
8696 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8698 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8702 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8704 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8708 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8710 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8712 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8713 & b1(1,itj1),auxvec(1))
8714 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8716 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8717 & b1(1,itl1),auxvec(1))
8718 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8720 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8722 vv(1)=pizda(1,1)-pizda(2,2)
8723 vv(2)=pizda(2,1)+pizda(1,2)
8724 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8726 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8728 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8731 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8734 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8737 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8739 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8741 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8745 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8747 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8750 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8752 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8760 c----------------------------------------------------------------------------
8761 double precision function eello_turn6(i,jj,kk)
8762 implicit real*8 (a-h,o-z)
8763 include 'DIMENSIONS'
8764 include 'COMMON.IOUNITS'
8765 include 'COMMON.CHAIN'
8766 include 'COMMON.DERIV'
8767 include 'COMMON.INTERACT'
8768 include 'COMMON.CONTACTS'
8769 include 'COMMON.TORSION'
8770 include 'COMMON.VAR'
8771 include 'COMMON.GEO'
8772 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8773 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8775 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8776 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8777 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8778 C the respective energy moment and not to the cluster cumulant.
8787 iti=itortyp(itype(i))
8788 itk=itortyp(itype(k))
8789 itk1=itortyp(itype(k+1))
8790 itl=itortyp(itype(l))
8791 itj=itortyp(itype(j))
8792 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8793 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
8794 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8799 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8801 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8805 derx_turn(lll,kkk,iii)=0.0d0
8812 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8814 cd write (2,*) 'eello6_5',eello6_5
8816 call transpose2(AEA(1,1,1),auxmat(1,1))
8817 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8818 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8819 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8821 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8822 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8823 s2 = scalar2(b1(1,itk),vtemp1(1))
8825 call transpose2(AEA(1,1,2),atemp(1,1))
8826 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8827 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8828 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8830 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8831 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8832 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8834 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8835 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8836 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8837 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8838 ss13 = scalar2(b1(1,itk),vtemp4(1))
8839 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8841 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8847 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8848 C Derivatives in gamma(i+2)
8852 call transpose2(AEA(1,1,1),auxmatd(1,1))
8853 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8854 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8855 call transpose2(AEAderg(1,1,2),atempd(1,1))
8856 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8857 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8859 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8860 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8861 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8867 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8868 C Derivatives in gamma(i+3)
8870 call transpose2(AEA(1,1,1),auxmatd(1,1))
8871 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8872 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8873 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8875 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8876 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8877 s2d = scalar2(b1(1,itk),vtemp1d(1))
8879 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8880 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8882 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8884 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8885 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8886 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8894 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8895 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8897 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8898 & -0.5d0*ekont*(s2d+s12d)
8900 C Derivatives in gamma(i+4)
8901 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8902 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8903 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8905 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8906 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8907 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8915 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8917 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8919 C Derivatives in gamma(i+5)
8921 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8922 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8923 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8925 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8926 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8927 s2d = scalar2(b1(1,itk),vtemp1d(1))
8929 call transpose2(AEA(1,1,2),atempd(1,1))
8930 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8931 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8933 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8934 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8936 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8937 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8938 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8946 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8947 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8949 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8950 & -0.5d0*ekont*(s2d+s12d)
8952 C Cartesian derivatives
8957 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8958 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8959 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8961 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8962 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8964 s2d = scalar2(b1(1,itk),vtemp1d(1))
8966 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8967 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8968 s8d = -(atempd(1,1)+atempd(2,2))*
8969 & scalar2(cc(1,1,itl),vtemp2(1))
8971 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8973 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8974 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8981 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8984 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8988 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8989 & - 0.5d0*(s8d+s12d)
8991 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9000 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9002 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9003 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9004 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9005 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9006 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9008 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9009 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9010 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9014 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9015 cd & 16*eel_turn6_num
9017 if (j.lt.nres-1) then
9024 if (l.lt.nres-1) then
9032 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9033 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9034 cgrad ghalf=0.5d0*ggg1(ll)
9036 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9037 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9038 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9039 & +ekont*derx_turn(ll,2,1)
9040 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9041 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9042 & +ekont*derx_turn(ll,4,1)
9043 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9044 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9045 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9046 cgrad ghalf=0.5d0*ggg2(ll)
9048 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9049 & +ekont*derx_turn(ll,2,2)
9050 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9051 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9052 & +ekont*derx_turn(ll,4,2)
9053 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9054 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9055 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9060 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9065 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9071 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9076 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9080 cd write (2,*) iii,g_corr6_loc(iii)
9082 eello_turn6=ekont*eel_turn6
9083 cd write (2,*) 'ekont',ekont
9084 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9088 C-----------------------------------------------------------------------------
9089 double precision function scalar(u,v)
9090 !DIR$ INLINEALWAYS scalar
9092 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9095 double precision u(3),v(3)
9096 cd double precision sc
9104 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9107 crc-------------------------------------------------
9108 SUBROUTINE MATVEC2(A1,V1,V2)
9109 !DIR$ INLINEALWAYS MATVEC2
9111 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9113 implicit real*8 (a-h,o-z)
9114 include 'DIMENSIONS'
9115 DIMENSION A1(2,2),V1(2),V2(2)
9119 c 3 VI=VI+A1(I,K)*V1(K)
9123 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9124 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9129 C---------------------------------------
9130 SUBROUTINE MATMAT2(A1,A2,A3)
9132 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9134 implicit real*8 (a-h,o-z)
9135 include 'DIMENSIONS'
9136 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9137 c DIMENSION AI3(2,2)
9141 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9147 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9148 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9149 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9150 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9158 c-------------------------------------------------------------------------
9159 double precision function scalar2(u,v)
9160 !DIR$ INLINEALWAYS scalar2
9162 double precision u(2),v(2)
9165 scalar2=u(1)*v(1)+u(2)*v(2)
9169 C-----------------------------------------------------------------------------
9171 subroutine transpose2(a,at)
9172 !DIR$ INLINEALWAYS transpose2
9174 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9177 double precision a(2,2),at(2,2)
9184 c--------------------------------------------------------------------------
9185 subroutine transpose(n,a,at)
9188 double precision a(n,n),at(n,n)
9196 C---------------------------------------------------------------------------
9197 subroutine prodmat3(a1,a2,kk,transp,prod)
9198 !DIR$ INLINEALWAYS prodmat3
9200 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9204 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9206 crc double precision auxmat(2,2),prod_(2,2)
9209 crc call transpose2(kk(1,1),auxmat(1,1))
9210 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9211 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9213 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9214 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9215 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9216 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9217 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9218 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9219 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9220 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9223 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9224 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9226 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9227 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9228 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9229 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9230 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9231 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9232 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9233 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9236 c call transpose2(a2(1,1),a2t(1,1))
9239 crc print *,((prod_(i,j),i=1,2),j=1,2)
9240 crc print *,((prod(i,j),i=1,2),j=1,2)