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)
1452 itypj=iabs(itype(j))
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
3029 dx_normi=dc_norm(1,i)
3030 dy_normi=dc_norm(2,i)
3031 dz_normi=dc_norm(3,i)
3032 xmedi=c(1,i)+0.5d0*dxi
3033 ymedi=c(2,i)+0.5d0*dyi
3034 zmedi=c(3,i)+0.5d0*dzi
3036 call eelecij(i,i+2,ees,evdw1,eel_loc)
3037 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3038 num_cont_hb(i)=num_conti
3040 do i=iturn4_start,iturn4_end
3044 dx_normi=dc_norm(1,i)
3045 dy_normi=dc_norm(2,i)
3046 dz_normi=dc_norm(3,i)
3047 xmedi=c(1,i)+0.5d0*dxi
3048 ymedi=c(2,i)+0.5d0*dyi
3049 zmedi=c(3,i)+0.5d0*dzi
3050 num_conti=num_cont_hb(i)
3051 call eelecij(i,i+3,ees,evdw1,eel_loc)
3052 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3053 num_cont_hb(i)=num_conti
3056 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3058 do i=iatel_s,iatel_e
3062 dx_normi=dc_norm(1,i)
3063 dy_normi=dc_norm(2,i)
3064 dz_normi=dc_norm(3,i)
3065 xmedi=c(1,i)+0.5d0*dxi
3066 ymedi=c(2,i)+0.5d0*dyi
3067 zmedi=c(3,i)+0.5d0*dzi
3068 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3069 num_conti=num_cont_hb(i)
3070 do j=ielstart(i),ielend(i)
3071 call eelecij(i,j,ees,evdw1,eel_loc)
3073 num_cont_hb(i)=num_conti
3075 c write (iout,*) "Number of loop steps in EELEC:",ind
3077 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3078 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3080 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3081 ccc eel_loc=eel_loc+eello_turn3
3082 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3085 C-------------------------------------------------------------------------------
3086 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3087 implicit real*8 (a-h,o-z)
3088 include 'DIMENSIONS'
3092 include 'COMMON.CONTROL'
3093 include 'COMMON.IOUNITS'
3094 include 'COMMON.GEO'
3095 include 'COMMON.VAR'
3096 include 'COMMON.LOCAL'
3097 include 'COMMON.CHAIN'
3098 include 'COMMON.DERIV'
3099 include 'COMMON.INTERACT'
3100 include 'COMMON.CONTACTS'
3101 include 'COMMON.TORSION'
3102 include 'COMMON.VECTORS'
3103 include 'COMMON.FFIELD'
3104 include 'COMMON.TIME1'
3105 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3106 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3107 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3108 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3109 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3110 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3112 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3114 double precision scal_el /1.0d0/
3116 double precision scal_el /0.5d0/
3119 C 13-go grudnia roku pamietnego...
3120 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3121 & 0.0d0,1.0d0,0.0d0,
3122 & 0.0d0,0.0d0,1.0d0/
3123 c time00=MPI_Wtime()
3124 cd write (iout,*) "eelecij",i,j
3128 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3129 aaa=app(iteli,itelj)
3130 bbb=bpp(iteli,itelj)
3131 ael6i=ael6(iteli,itelj)
3132 ael3i=ael3(iteli,itelj)
3136 dx_normj=dc_norm(1,j)
3137 dy_normj=dc_norm(2,j)
3138 dz_normj=dc_norm(3,j)
3139 xj=c(1,j)+0.5D0*dxj-xmedi
3140 yj=c(2,j)+0.5D0*dyj-ymedi
3141 zj=c(3,j)+0.5D0*dzj-zmedi
3142 rij=xj*xj+yj*yj+zj*zj
3148 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3149 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3150 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3151 fac=cosa-3.0D0*cosb*cosg
3153 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3154 if (j.eq.i+2) ev1=scal_el*ev1
3159 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3162 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3163 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3166 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3167 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3168 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3169 cd & xmedi,ymedi,zmedi,xj,yj,zj
3171 if (energy_dec) then
3172 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3173 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3177 C Calculate contributions to the Cartesian gradient.
3180 facvdw=-6*rrmij*(ev1+evdwij)
3181 facel=-3*rrmij*(el1+eesij)
3187 * Radial derivatives. First process both termini of the fragment (i,j)
3193 c ghalf=0.5D0*ggg(k)
3194 c gelc(k,i)=gelc(k,i)+ghalf
3195 c gelc(k,j)=gelc(k,j)+ghalf
3197 c 9/28/08 AL Gradient compotents will be summed only at the end
3199 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3200 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3203 * Loop over residues i+1 thru j-1.
3207 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3214 c ghalf=0.5D0*ggg(k)
3215 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3216 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3218 c 9/28/08 AL Gradient compotents will be summed only at the end
3220 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3221 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3224 * Loop over residues i+1 thru j-1.
3228 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3235 fac=-3*rrmij*(facvdw+facvdw+facel)
3240 * Radial derivatives. First process both termini of the fragment (i,j)
3246 c ghalf=0.5D0*ggg(k)
3247 c gelc(k,i)=gelc(k,i)+ghalf
3248 c gelc(k,j)=gelc(k,j)+ghalf
3250 c 9/28/08 AL Gradient compotents will be summed only at the end
3252 gelc_long(k,j)=gelc(k,j)+ggg(k)
3253 gelc_long(k,i)=gelc(k,i)-ggg(k)
3256 * Loop over residues i+1 thru j-1.
3260 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3263 c 9/28/08 AL Gradient compotents will be summed only at the end
3268 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3269 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3275 ecosa=2.0D0*fac3*fac1+fac4
3278 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3279 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3281 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3282 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3284 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3285 cd & (dcosg(k),k=1,3)
3287 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3290 c ghalf=0.5D0*ggg(k)
3291 c gelc(k,i)=gelc(k,i)+ghalf
3292 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3293 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3294 c gelc(k,j)=gelc(k,j)+ghalf
3295 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3296 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3300 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3305 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3306 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3308 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3309 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3310 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3311 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3313 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3314 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3315 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3317 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3318 C energy of a peptide unit is assumed in the form of a second-order
3319 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3320 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3321 C are computed for EVERY pair of non-contiguous peptide groups.
3323 if (j.lt.nres-1) then
3334 muij(kkk)=mu(k,i)*mu(l,j)
3337 cd write (iout,*) 'EELEC: i',i,' j',j
3338 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3339 cd write(iout,*) 'muij',muij
3340 ury=scalar(uy(1,i),erij)
3341 urz=scalar(uz(1,i),erij)
3342 vry=scalar(uy(1,j),erij)
3343 vrz=scalar(uz(1,j),erij)
3344 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3345 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3346 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3347 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3348 fac=dsqrt(-ael6i)*r3ij
3353 cd write (iout,'(4i5,4f10.5)')
3354 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3355 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3356 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3357 cd & uy(:,j),uz(:,j)
3358 cd write (iout,'(4f10.5)')
3359 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3360 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3361 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3362 cd write (iout,'(9f10.5/)')
3363 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3364 C Derivatives of the elements of A in virtual-bond vectors
3365 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3367 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3368 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3369 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3370 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3371 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3372 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3373 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3374 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3375 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3376 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3377 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3378 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3380 C Compute radial contributions to the gradient
3398 C Add the contributions coming from er
3401 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3402 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3403 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3404 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3407 C Derivatives in DC(i)
3408 cgrad ghalf1=0.5d0*agg(k,1)
3409 cgrad ghalf2=0.5d0*agg(k,2)
3410 cgrad ghalf3=0.5d0*agg(k,3)
3411 cgrad ghalf4=0.5d0*agg(k,4)
3412 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3413 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3414 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3415 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3416 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3417 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3418 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3419 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3420 C Derivatives in DC(i+1)
3421 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3422 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3423 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3424 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3425 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3426 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3427 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3428 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3429 C Derivatives in DC(j)
3430 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3431 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3432 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3433 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3434 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3435 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3436 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3437 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3438 C Derivatives in DC(j+1) or DC(nres-1)
3439 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3440 & -3.0d0*vryg(k,3)*ury)
3441 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3442 & -3.0d0*vrzg(k,3)*ury)
3443 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3444 & -3.0d0*vryg(k,3)*urz)
3445 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3446 & -3.0d0*vrzg(k,3)*urz)
3447 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3449 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3462 aggi(k,l)=-aggi(k,l)
3463 aggi1(k,l)=-aggi1(k,l)
3464 aggj(k,l)=-aggj(k,l)
3465 aggj1(k,l)=-aggj1(k,l)
3468 if (j.lt.nres-1) then
3474 aggi(k,l)=-aggi(k,l)
3475 aggi1(k,l)=-aggi1(k,l)
3476 aggj(k,l)=-aggj(k,l)
3477 aggj1(k,l)=-aggj1(k,l)
3488 aggi(k,l)=-aggi(k,l)
3489 aggi1(k,l)=-aggi1(k,l)
3490 aggj(k,l)=-aggj(k,l)
3491 aggj1(k,l)=-aggj1(k,l)
3496 IF (wel_loc.gt.0.0d0) THEN
3497 C Contribution to the local-electrostatic energy coming from the i-j pair
3498 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3500 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3502 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3503 & 'eelloc',i,j,eel_loc_ij
3505 eel_loc=eel_loc+eel_loc_ij
3506 C Partial derivatives in virtual-bond dihedral angles gamma
3508 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3509 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3510 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3511 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3512 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3513 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3514 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3516 ggg(l)=agg(l,1)*muij(1)+
3517 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3518 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3519 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3520 cgrad ghalf=0.5d0*ggg(l)
3521 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3522 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3526 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3529 C Remaining derivatives of eello
3531 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3532 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3533 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3534 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3535 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3536 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3537 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3538 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3541 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3542 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3543 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3544 & .and. num_conti.le.maxconts) then
3545 c write (iout,*) i,j," entered corr"
3547 C Calculate the contact function. The ith column of the array JCONT will
3548 C contain the numbers of atoms that make contacts with the atom I (of numbers
3549 C greater than I). The arrays FACONT and GACONT will contain the values of
3550 C the contact function and its derivative.
3551 c r0ij=1.02D0*rpp(iteli,itelj)
3552 c r0ij=1.11D0*rpp(iteli,itelj)
3553 r0ij=2.20D0*rpp(iteli,itelj)
3554 c r0ij=1.55D0*rpp(iteli,itelj)
3555 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3556 if (fcont.gt.0.0D0) then
3557 num_conti=num_conti+1
3558 if (num_conti.gt.maxconts) then
3559 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3560 & ' will skip next contacts for this conf.'
3562 jcont_hb(num_conti,i)=j
3563 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3564 cd & " jcont_hb",jcont_hb(num_conti,i)
3565 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3566 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3567 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3569 d_cont(num_conti,i)=rij
3570 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3571 C --- Electrostatic-interaction matrix ---
3572 a_chuj(1,1,num_conti,i)=a22
3573 a_chuj(1,2,num_conti,i)=a23
3574 a_chuj(2,1,num_conti,i)=a32
3575 a_chuj(2,2,num_conti,i)=a33
3576 C --- Gradient of rij
3578 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3585 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3586 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3587 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3588 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3589 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3594 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3595 C Calculate contact energies
3597 wij=cosa-3.0D0*cosb*cosg
3600 c fac3=dsqrt(-ael6i)/r0ij**3
3601 fac3=dsqrt(-ael6i)*r3ij
3602 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3603 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3604 if (ees0tmp.gt.0) then
3605 ees0pij=dsqrt(ees0tmp)
3609 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3610 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3611 if (ees0tmp.gt.0) then
3612 ees0mij=dsqrt(ees0tmp)
3617 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3618 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3619 C Diagnostics. Comment out or remove after debugging!
3620 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3621 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3622 c ees0m(num_conti,i)=0.0D0
3624 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3625 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3626 C Angular derivatives of the contact function
3627 ees0pij1=fac3/ees0pij
3628 ees0mij1=fac3/ees0mij
3629 fac3p=-3.0D0*fac3*rrmij
3630 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3631 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3633 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3634 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3635 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3636 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3637 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3638 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3639 ecosap=ecosa1+ecosa2
3640 ecosbp=ecosb1+ecosb2
3641 ecosgp=ecosg1+ecosg2
3642 ecosam=ecosa1-ecosa2
3643 ecosbm=ecosb1-ecosb2
3644 ecosgm=ecosg1-ecosg2
3653 facont_hb(num_conti,i)=fcont
3654 fprimcont=fprimcont/rij
3655 cd facont_hb(num_conti,i)=1.0D0
3656 C Following line is for diagnostics.
3659 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3660 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3663 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3664 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3666 gggp(1)=gggp(1)+ees0pijp*xj
3667 gggp(2)=gggp(2)+ees0pijp*yj
3668 gggp(3)=gggp(3)+ees0pijp*zj
3669 gggm(1)=gggm(1)+ees0mijp*xj
3670 gggm(2)=gggm(2)+ees0mijp*yj
3671 gggm(3)=gggm(3)+ees0mijp*zj
3672 C Derivatives due to the contact function
3673 gacont_hbr(1,num_conti,i)=fprimcont*xj
3674 gacont_hbr(2,num_conti,i)=fprimcont*yj
3675 gacont_hbr(3,num_conti,i)=fprimcont*zj
3678 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3679 c following the change of gradient-summation algorithm.
3681 cgrad ghalfp=0.5D0*gggp(k)
3682 cgrad ghalfm=0.5D0*gggm(k)
3683 gacontp_hb1(k,num_conti,i)=!ghalfp
3684 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3685 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3686 gacontp_hb2(k,num_conti,i)=!ghalfp
3687 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3688 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3689 gacontp_hb3(k,num_conti,i)=gggp(k)
3690 gacontm_hb1(k,num_conti,i)=!ghalfm
3691 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3692 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3693 gacontm_hb2(k,num_conti,i)=!ghalfm
3694 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3695 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3696 gacontm_hb3(k,num_conti,i)=gggm(k)
3698 C Diagnostics. Comment out or remove after debugging!
3700 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3701 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3702 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3703 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3704 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3705 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3708 endif ! num_conti.le.maxconts
3711 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3714 ghalf=0.5d0*agg(l,k)
3715 aggi(l,k)=aggi(l,k)+ghalf
3716 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3717 aggj(l,k)=aggj(l,k)+ghalf
3720 if (j.eq.nres-1 .and. i.lt.j-2) then
3723 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3728 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3731 C-----------------------------------------------------------------------------
3732 subroutine eturn3(i,eello_turn3)
3733 C Third- and fourth-order contributions from turns
3734 implicit real*8 (a-h,o-z)
3735 include 'DIMENSIONS'
3736 include 'COMMON.IOUNITS'
3737 include 'COMMON.GEO'
3738 include 'COMMON.VAR'
3739 include 'COMMON.LOCAL'
3740 include 'COMMON.CHAIN'
3741 include 'COMMON.DERIV'
3742 include 'COMMON.INTERACT'
3743 include 'COMMON.CONTACTS'
3744 include 'COMMON.TORSION'
3745 include 'COMMON.VECTORS'
3746 include 'COMMON.FFIELD'
3747 include 'COMMON.CONTROL'
3749 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3750 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3751 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3752 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3753 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3754 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3755 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3758 c write (iout,*) "eturn3",i,j,j1,j2
3763 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3765 C Third-order contributions
3772 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3773 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3774 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3775 call transpose2(auxmat(1,1),auxmat1(1,1))
3776 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3777 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3778 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3779 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3780 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3781 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3782 cd & ' eello_turn3_num',4*eello_turn3_num
3783 C Derivatives in gamma(i)
3784 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3785 call transpose2(auxmat2(1,1),auxmat3(1,1))
3786 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3787 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3788 C Derivatives in gamma(i+1)
3789 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3790 call transpose2(auxmat2(1,1),auxmat3(1,1))
3791 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3792 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3793 & +0.5d0*(pizda(1,1)+pizda(2,2))
3794 C Cartesian derivatives
3796 c ghalf1=0.5d0*agg(l,1)
3797 c ghalf2=0.5d0*agg(l,2)
3798 c ghalf3=0.5d0*agg(l,3)
3799 c ghalf4=0.5d0*agg(l,4)
3800 a_temp(1,1)=aggi(l,1)!+ghalf1
3801 a_temp(1,2)=aggi(l,2)!+ghalf2
3802 a_temp(2,1)=aggi(l,3)!+ghalf3
3803 a_temp(2,2)=aggi(l,4)!+ghalf4
3804 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3805 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3806 & +0.5d0*(pizda(1,1)+pizda(2,2))
3807 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3808 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3809 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3810 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3811 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3812 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3813 & +0.5d0*(pizda(1,1)+pizda(2,2))
3814 a_temp(1,1)=aggj(l,1)!+ghalf1
3815 a_temp(1,2)=aggj(l,2)!+ghalf2
3816 a_temp(2,1)=aggj(l,3)!+ghalf3
3817 a_temp(2,2)=aggj(l,4)!+ghalf4
3818 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3819 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3820 & +0.5d0*(pizda(1,1)+pizda(2,2))
3821 a_temp(1,1)=aggj1(l,1)
3822 a_temp(1,2)=aggj1(l,2)
3823 a_temp(2,1)=aggj1(l,3)
3824 a_temp(2,2)=aggj1(l,4)
3825 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3826 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3827 & +0.5d0*(pizda(1,1)+pizda(2,2))
3831 C-------------------------------------------------------------------------------
3832 subroutine eturn4(i,eello_turn4)
3833 C Third- and fourth-order contributions from turns
3834 implicit real*8 (a-h,o-z)
3835 include 'DIMENSIONS'
3836 include 'COMMON.IOUNITS'
3837 include 'COMMON.GEO'
3838 include 'COMMON.VAR'
3839 include 'COMMON.LOCAL'
3840 include 'COMMON.CHAIN'
3841 include 'COMMON.DERIV'
3842 include 'COMMON.INTERACT'
3843 include 'COMMON.CONTACTS'
3844 include 'COMMON.TORSION'
3845 include 'COMMON.VECTORS'
3846 include 'COMMON.FFIELD'
3847 include 'COMMON.CONTROL'
3849 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3850 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3851 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3852 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3853 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3854 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3855 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3858 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3860 C Fourth-order contributions
3868 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3869 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3870 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3875 iti1=itortyp(itype(i+1))
3876 iti2=itortyp(itype(i+2))
3877 iti3=itortyp(itype(i+3))
3878 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3879 call transpose2(EUg(1,1,i+1),e1t(1,1))
3880 call transpose2(Eug(1,1,i+2),e2t(1,1))
3881 call transpose2(Eug(1,1,i+3),e3t(1,1))
3882 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3883 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3884 s1=scalar2(b1(1,iti2),auxvec(1))
3885 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3886 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3887 s2=scalar2(b1(1,iti1),auxvec(1))
3888 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3889 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3890 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3891 eello_turn4=eello_turn4-(s1+s2+s3)
3892 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3893 & 'eturn4',i,j,-(s1+s2+s3)
3894 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3895 cd & ' eello_turn4_num',8*eello_turn4_num
3896 C Derivatives in gamma(i)
3897 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
3898 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
3899 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
3900 s1=scalar2(b1(1,iti2),auxvec(1))
3901 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
3902 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3903 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
3904 C Derivatives in gamma(i+1)
3905 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
3906 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
3907 s2=scalar2(b1(1,iti1),auxvec(1))
3908 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
3909 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
3910 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3911 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
3912 C Derivatives in gamma(i+2)
3913 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
3914 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
3915 s1=scalar2(b1(1,iti2),auxvec(1))
3916 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
3917 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
3918 s2=scalar2(b1(1,iti1),auxvec(1))
3919 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
3920 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
3921 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3922 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
3923 C Cartesian derivatives
3924 C Derivatives of this turn contributions in DC(i+2)
3925 if (j.lt.nres-1) then
3927 a_temp(1,1)=agg(l,1)
3928 a_temp(1,2)=agg(l,2)
3929 a_temp(2,1)=agg(l,3)
3930 a_temp(2,2)=agg(l,4)
3931 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3932 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3933 s1=scalar2(b1(1,iti2),auxvec(1))
3934 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3935 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3936 s2=scalar2(b1(1,iti1),auxvec(1))
3937 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3938 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3939 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3941 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
3944 C Remaining derivatives of this turn contribution
3946 a_temp(1,1)=aggi(l,1)
3947 a_temp(1,2)=aggi(l,2)
3948 a_temp(2,1)=aggi(l,3)
3949 a_temp(2,2)=aggi(l,4)
3950 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3951 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3952 s1=scalar2(b1(1,iti2),auxvec(1))
3953 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3954 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3955 s2=scalar2(b1(1,iti1),auxvec(1))
3956 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3957 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3958 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3959 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
3960 a_temp(1,1)=aggi1(l,1)
3961 a_temp(1,2)=aggi1(l,2)
3962 a_temp(2,1)=aggi1(l,3)
3963 a_temp(2,2)=aggi1(l,4)
3964 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3965 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3966 s1=scalar2(b1(1,iti2),auxvec(1))
3967 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3968 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3969 s2=scalar2(b1(1,iti1),auxvec(1))
3970 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3971 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3972 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3973 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
3974 a_temp(1,1)=aggj(l,1)
3975 a_temp(1,2)=aggj(l,2)
3976 a_temp(2,1)=aggj(l,3)
3977 a_temp(2,2)=aggj(l,4)
3978 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3979 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3980 s1=scalar2(b1(1,iti2),auxvec(1))
3981 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3982 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3983 s2=scalar2(b1(1,iti1),auxvec(1))
3984 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3985 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3986 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3987 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
3988 a_temp(1,1)=aggj1(l,1)
3989 a_temp(1,2)=aggj1(l,2)
3990 a_temp(2,1)=aggj1(l,3)
3991 a_temp(2,2)=aggj1(l,4)
3992 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3993 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3994 s1=scalar2(b1(1,iti2),auxvec(1))
3995 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3996 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3997 s2=scalar2(b1(1,iti1),auxvec(1))
3998 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3999 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4000 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4001 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4002 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4006 C-----------------------------------------------------------------------------
4007 subroutine vecpr(u,v,w)
4008 implicit real*8(a-h,o-z)
4009 dimension u(3),v(3),w(3)
4010 w(1)=u(2)*v(3)-u(3)*v(2)
4011 w(2)=-u(1)*v(3)+u(3)*v(1)
4012 w(3)=u(1)*v(2)-u(2)*v(1)
4015 C-----------------------------------------------------------------------------
4016 subroutine unormderiv(u,ugrad,unorm,ungrad)
4017 C This subroutine computes the derivatives of a normalized vector u, given
4018 C the derivatives computed without normalization conditions, ugrad. Returns
4021 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4022 double precision vec(3)
4023 double precision scalar
4025 c write (2,*) 'ugrad',ugrad
4028 vec(i)=scalar(ugrad(1,i),u(1))
4030 c write (2,*) 'vec',vec
4033 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4036 c write (2,*) 'ungrad',ungrad
4039 C-----------------------------------------------------------------------------
4040 subroutine escp_soft_sphere(evdw2,evdw2_14)
4042 C This subroutine calculates the excluded-volume interaction energy between
4043 C peptide-group centers and side chains and its gradient in virtual-bond and
4044 C side-chain vectors.
4046 implicit real*8 (a-h,o-z)
4047 include 'DIMENSIONS'
4048 include 'COMMON.GEO'
4049 include 'COMMON.VAR'
4050 include 'COMMON.LOCAL'
4051 include 'COMMON.CHAIN'
4052 include 'COMMON.DERIV'
4053 include 'COMMON.INTERACT'
4054 include 'COMMON.FFIELD'
4055 include 'COMMON.IOUNITS'
4056 include 'COMMON.CONTROL'
4061 cd print '(a)','Enter ESCP'
4062 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4063 do i=iatscp_s,iatscp_e
4065 xi=0.5D0*(c(1,i)+c(1,i+1))
4066 yi=0.5D0*(c(2,i)+c(2,i+1))
4067 zi=0.5D0*(c(3,i)+c(3,i+1))
4069 do iint=1,nscp_gr(i)
4071 do j=iscpstart(i,iint),iscpend(i,iint)
4073 C Uncomment following three lines for SC-p interactions
4077 C Uncomment following three lines for Ca-p interactions
4081 rij=xj*xj+yj*yj+zj*zj
4084 if (rij.lt.r0ijsq) then
4085 evdwij=0.25d0*(rij-r0ijsq)**2
4093 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4098 cgrad if (j.lt.i) then
4099 cd write (iout,*) 'j<i'
4100 C Uncomment following three lines for SC-p interactions
4102 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4105 cd write (iout,*) 'j>i'
4107 cgrad ggg(k)=-ggg(k)
4108 C Uncomment following line for SC-p interactions
4109 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4113 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4115 cgrad kstart=min0(i+1,j)
4116 cgrad kend=max0(i-1,j-1)
4117 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4118 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4119 cgrad do k=kstart,kend
4121 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4125 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4126 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4134 C-----------------------------------------------------------------------------
4135 subroutine escp(evdw2,evdw2_14)
4137 C This subroutine calculates the excluded-volume interaction energy between
4138 C peptide-group centers and side chains and its gradient in virtual-bond and
4139 C side-chain vectors.
4141 implicit real*8 (a-h,o-z)
4142 include 'DIMENSIONS'
4143 include 'COMMON.GEO'
4144 include 'COMMON.VAR'
4145 include 'COMMON.LOCAL'
4146 include 'COMMON.CHAIN'
4147 include 'COMMON.DERIV'
4148 include 'COMMON.INTERACT'
4149 include 'COMMON.FFIELD'
4150 include 'COMMON.IOUNITS'
4151 include 'COMMON.CONTROL'
4155 cd print '(a)','Enter ESCP'
4156 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4157 do i=iatscp_s,iatscp_e
4159 xi=0.5D0*(c(1,i)+c(1,i+1))
4160 yi=0.5D0*(c(2,i)+c(2,i+1))
4161 zi=0.5D0*(c(3,i)+c(3,i+1))
4163 do iint=1,nscp_gr(i)
4165 do j=iscpstart(i,iint),iscpend(i,iint)
4167 C Uncomment following three lines for SC-p interactions
4171 C Uncomment following three lines for Ca-p interactions
4175 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4177 e1=fac*fac*aad(itypj,iteli)
4178 e2=fac*bad(itypj,iteli)
4179 if (iabs(j-i) .le. 2) then
4182 evdw2_14=evdw2_14+e1+e2
4186 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4187 & 'evdw2',i,j,evdwij
4189 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4191 fac=-(evdwij+e1)*rrij
4195 cgrad if (j.lt.i) then
4196 cd write (iout,*) 'j<i'
4197 C Uncomment following three lines for SC-p interactions
4199 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4202 cd write (iout,*) 'j>i'
4204 cgrad ggg(k)=-ggg(k)
4205 C Uncomment following line for SC-p interactions
4206 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4207 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4211 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4213 cgrad kstart=min0(i+1,j)
4214 cgrad kend=max0(i-1,j-1)
4215 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4216 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4217 cgrad do k=kstart,kend
4219 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4223 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4224 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4232 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4233 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4234 gradx_scp(j,i)=expon*gradx_scp(j,i)
4237 C******************************************************************************
4241 C To save time the factor EXPON has been extracted from ALL components
4242 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4245 C******************************************************************************
4248 C--------------------------------------------------------------------------
4249 subroutine edis(ehpb)
4251 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4253 implicit real*8 (a-h,o-z)
4254 include 'DIMENSIONS'
4255 include 'COMMON.SBRIDGE'
4256 include 'COMMON.CHAIN'
4257 include 'COMMON.DERIV'
4258 include 'COMMON.VAR'
4259 include 'COMMON.INTERACT'
4260 include 'COMMON.IOUNITS'
4263 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4264 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4265 if (link_end.eq.0) return
4266 do i=link_start,link_end
4267 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4268 C CA-CA distance used in regularization of structure.
4271 C iii and jjj point to the residues for which the distance is assigned.
4272 if (ii.gt.nres) then
4279 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4280 c & dhpb(i),dhpb1(i),forcon(i)
4281 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4282 C distance and angle dependent SS bond potential.
4283 cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4284 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4285 if (.not.dyn_ss .and. i.le.nss) then
4286 C 15/02/13 CC dynamic SSbond - additional check
4288 & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4289 call ssbond_ene(iii,jjj,eij)
4292 cd write (iout,*) "eij",eij
4293 else if (ii.gt.nres .and. jj.gt.nres) then
4294 c Restraints from contact prediction
4296 if (dhpb1(i).gt.0.0d0) then
4297 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4298 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4299 c write (iout,*) "beta nmr",
4300 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4304 C Get the force constant corresponding to this distance.
4306 C Calculate the contribution to energy.
4307 ehpb=ehpb+waga*rdis*rdis
4308 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4310 C Evaluate gradient.
4315 ggg(j)=fac*(c(j,jj)-c(j,ii))
4318 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4319 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4322 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4323 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4326 C Calculate the distance between the two points and its difference from the
4329 if (dhpb1(i).gt.0.0d0) then
4330 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4331 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4332 c write (iout,*) "alph nmr",
4333 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4336 C Get the force constant corresponding to this distance.
4338 C Calculate the contribution to energy.
4339 ehpb=ehpb+waga*rdis*rdis
4340 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4342 C Evaluate gradient.
4346 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4347 cd & ' waga=',waga,' fac=',fac
4349 ggg(j)=fac*(c(j,jj)-c(j,ii))
4351 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4352 C If this is a SC-SC distance, we need to calculate the contributions to the
4353 C Cartesian gradient in the SC vectors (ghpbx).
4356 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4357 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4360 cgrad do j=iii,jjj-1
4362 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4366 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4367 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4374 C--------------------------------------------------------------------------
4375 subroutine ssbond_ene(i,j,eij)
4377 C Calculate the distance and angle dependent SS-bond potential energy
4378 C using a free-energy function derived based on RHF/6-31G** ab initio
4379 C calculations of diethyl disulfide.
4381 C A. Liwo and U. Kozlowska, 11/24/03
4383 implicit real*8 (a-h,o-z)
4384 include 'DIMENSIONS'
4385 include 'COMMON.SBRIDGE'
4386 include 'COMMON.CHAIN'
4387 include 'COMMON.DERIV'
4388 include 'COMMON.LOCAL'
4389 include 'COMMON.INTERACT'
4390 include 'COMMON.VAR'
4391 include 'COMMON.IOUNITS'
4392 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4397 dxi=dc_norm(1,nres+i)
4398 dyi=dc_norm(2,nres+i)
4399 dzi=dc_norm(3,nres+i)
4400 c dsci_inv=dsc_inv(itypi)
4401 dsci_inv=vbld_inv(nres+i)
4403 c dscj_inv=dsc_inv(itypj)
4404 dscj_inv=vbld_inv(nres+j)
4408 dxj=dc_norm(1,nres+j)
4409 dyj=dc_norm(2,nres+j)
4410 dzj=dc_norm(3,nres+j)
4411 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4416 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4417 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4418 om12=dxi*dxj+dyi*dyj+dzi*dzj
4420 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4421 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4427 deltat12=om2-om1+2.0d0
4429 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4430 & +akct*deltad*deltat12+ebr
4431 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4432 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4433 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4434 c & " deltat12",deltat12," eij",eij
4435 ed=2*akcm*deltad+akct*deltat12
4437 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4438 eom1=-2*akth*deltat1-pom1-om2*pom2
4439 eom2= 2*akth*deltat2+pom1-om1*pom2
4442 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4443 ghpbx(k,i)=ghpbx(k,i)-ggk
4444 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4445 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4446 ghpbx(k,j)=ghpbx(k,j)+ggk
4447 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4448 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4449 ghpbc(k,i)=ghpbc(k,i)-ggk
4450 ghpbc(k,j)=ghpbc(k,j)+ggk
4453 C Calculate the components of the gradient in DC and X
4457 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4462 C--------------------------------------------------------------------------
4463 subroutine ebond(estr)
4465 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4467 implicit real*8 (a-h,o-z)
4468 include 'DIMENSIONS'
4469 include 'COMMON.LOCAL'
4470 include 'COMMON.GEO'
4471 include 'COMMON.INTERACT'
4472 include 'COMMON.DERIV'
4473 include 'COMMON.VAR'
4474 include 'COMMON.CHAIN'
4475 include 'COMMON.IOUNITS'
4476 include 'COMMON.NAMES'
4477 include 'COMMON.FFIELD'
4478 include 'COMMON.CONTROL'
4479 include 'COMMON.SETUP'
4480 double precision u(3),ud(3)
4482 do i=ibondp_start,ibondp_end
4483 diff = vbld(i)-vbldp0
4484 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4487 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4489 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4493 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4495 do i=ibond_start,ibond_end
4500 diff=vbld(i+nres)-vbldsc0(1,iti)
4501 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4502 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4503 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4505 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4509 diff=vbld(i+nres)-vbldsc0(j,iti)
4510 ud(j)=aksc(j,iti)*diff
4511 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4525 uprod2=uprod2*u(k)*u(k)
4529 usumsqder=usumsqder+ud(j)*uprod2
4531 estr=estr+uprod/usum
4533 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4541 C--------------------------------------------------------------------------
4542 subroutine ebend(etheta)
4544 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4545 C angles gamma and its derivatives in consecutive thetas and gammas.
4547 implicit real*8 (a-h,o-z)
4548 include 'DIMENSIONS'
4549 include 'COMMON.LOCAL'
4550 include 'COMMON.GEO'
4551 include 'COMMON.INTERACT'
4552 include 'COMMON.DERIV'
4553 include 'COMMON.VAR'
4554 include 'COMMON.CHAIN'
4555 include 'COMMON.IOUNITS'
4556 include 'COMMON.NAMES'
4557 include 'COMMON.FFIELD'
4558 include 'COMMON.CONTROL'
4559 common /calcthet/ term1,term2,termm,diffak,ratak,
4560 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4561 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4562 double precision y(2),z(2)
4564 c time11=dexp(-2*time)
4567 c write (*,'(a,i2)') 'EBEND ICG=',icg
4568 do i=ithet_start,ithet_end
4569 C Zero the energy function and its derivative at 0 or pi.
4570 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4575 if (phii.ne.phii) phii=150.0
4588 if (phii1.ne.phii1) phii1=150.0
4600 C Calculate the "mean" value of theta from the part of the distribution
4601 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4602 C In following comments this theta will be referred to as t_c.
4603 thet_pred_mean=0.0d0
4607 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4609 dthett=thet_pred_mean*ssd
4610 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4611 C Derivatives of the "mean" values in gamma1 and gamma2.
4612 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4613 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4614 if (theta(i).gt.pi-delta) then
4615 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4617 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4618 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4619 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4621 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4623 else if (theta(i).lt.delta) then
4624 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4625 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4626 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4628 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4629 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4632 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4635 etheta=etheta+ethetai
4636 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4638 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4639 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4640 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
4642 C Ufff.... We've done all this!!!
4645 C---------------------------------------------------------------------------
4646 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4648 implicit real*8 (a-h,o-z)
4649 include 'DIMENSIONS'
4650 include 'COMMON.LOCAL'
4651 include 'COMMON.IOUNITS'
4652 common /calcthet/ term1,term2,termm,diffak,ratak,
4653 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4654 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4655 C Calculate the contributions to both Gaussian lobes.
4656 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4657 C The "polynomial part" of the "standard deviation" of this part of
4661 sig=sig*thet_pred_mean+polthet(j,it)
4663 C Derivative of the "interior part" of the "standard deviation of the"
4664 C gamma-dependent Gaussian lobe in t_c.
4665 sigtc=3*polthet(3,it)
4667 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4670 C Set the parameters of both Gaussian lobes of the distribution.
4671 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4672 fac=sig*sig+sigc0(it)
4675 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4676 sigsqtc=-4.0D0*sigcsq*sigtc
4677 c print *,i,sig,sigtc,sigsqtc
4678 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4679 sigtc=-sigtc/(fac*fac)
4680 C Following variable is sigma(t_c)**(-2)
4681 sigcsq=sigcsq*sigcsq
4683 sig0inv=1.0D0/sig0i**2
4684 delthec=thetai-thet_pred_mean
4685 delthe0=thetai-theta0i
4686 term1=-0.5D0*sigcsq*delthec*delthec
4687 term2=-0.5D0*sig0inv*delthe0*delthe0
4688 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4689 C NaNs in taking the logarithm. We extract the largest exponent which is added
4690 C to the energy (this being the log of the distribution) at the end of energy
4691 C term evaluation for this virtual-bond angle.
4692 if (term1.gt.term2) then
4694 term2=dexp(term2-termm)
4698 term1=dexp(term1-termm)
4701 C The ratio between the gamma-independent and gamma-dependent lobes of
4702 C the distribution is a Gaussian function of thet_pred_mean too.
4703 diffak=gthet(2,it)-thet_pred_mean
4704 ratak=diffak/gthet(3,it)**2
4705 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4706 C Let's differentiate it in thet_pred_mean NOW.
4708 C Now put together the distribution terms to make complete distribution.
4709 termexp=term1+ak*term2
4710 termpre=sigc+ak*sig0i
4711 C Contribution of the bending energy from this theta is just the -log of
4712 C the sum of the contributions from the two lobes and the pre-exponential
4713 C factor. Simple enough, isn't it?
4714 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4715 C NOW the derivatives!!!
4716 C 6/6/97 Take into account the deformation.
4717 E_theta=(delthec*sigcsq*term1
4718 & +ak*delthe0*sig0inv*term2)/termexp
4719 E_tc=((sigtc+aktc*sig0i)/termpre
4720 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4721 & aktc*term2)/termexp)
4724 c-----------------------------------------------------------------------------
4725 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4726 implicit real*8 (a-h,o-z)
4727 include 'DIMENSIONS'
4728 include 'COMMON.LOCAL'
4729 include 'COMMON.IOUNITS'
4730 common /calcthet/ term1,term2,termm,diffak,ratak,
4731 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4732 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4733 delthec=thetai-thet_pred_mean
4734 delthe0=thetai-theta0i
4735 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4736 t3 = thetai-thet_pred_mean
4740 t14 = t12+t6*sigsqtc
4742 t21 = thetai-theta0i
4748 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4749 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4750 & *(-t12*t9-ak*sig0inv*t27)
4754 C--------------------------------------------------------------------------
4755 subroutine ebend(etheta)
4757 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4758 C angles gamma and its derivatives in consecutive thetas and gammas.
4759 C ab initio-derived potentials from
4760 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4762 implicit real*8 (a-h,o-z)
4763 include 'DIMENSIONS'
4764 include 'COMMON.LOCAL'
4765 include 'COMMON.GEO'
4766 include 'COMMON.INTERACT'
4767 include 'COMMON.DERIV'
4768 include 'COMMON.VAR'
4769 include 'COMMON.CHAIN'
4770 include 'COMMON.IOUNITS'
4771 include 'COMMON.NAMES'
4772 include 'COMMON.FFIELD'
4773 include 'COMMON.CONTROL'
4774 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4775 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4776 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4777 & sinph1ph2(maxdouble,maxdouble)
4778 logical lprn /.false./, lprn1 /.false./
4780 do i=ithet_start,ithet_end
4784 theti2=0.5d0*theta(i)
4785 ityp2=ithetyp(itype(i-1))
4787 coskt(k)=dcos(k*theti2)
4788 sinkt(k)=dsin(k*theti2)
4793 if (phii.ne.phii) phii=150.0
4797 ityp1=ithetyp(itype(i-2))
4799 cosph1(k)=dcos(k*phii)
4800 sinph1(k)=dsin(k*phii)
4812 if (iabs(itype(i+1)).eq.20) iblock=2
4813 if (iabs(itype(i+1)).ne.20) iblock=1
4816 if (phii1.ne.phii1) phii1=150.0
4821 ityp3=ithetyp(itype(i))
4823 cosph2(k)=dcos(k*phii1)
4824 sinph2(k)=dsin(k*phii1)
4834 ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
4837 ccl=cosph1(l)*cosph2(k-l)
4838 ssl=sinph1(l)*sinph2(k-l)
4839 scl=sinph1(l)*cosph2(k-l)
4840 csl=cosph1(l)*sinph2(k-l)
4841 cosph1ph2(l,k)=ccl-ssl
4842 cosph1ph2(k,l)=ccl+ssl
4843 sinph1ph2(l,k)=scl+csl
4844 sinph1ph2(k,l)=scl-csl
4848 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4849 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4850 write (iout,*) "coskt and sinkt"
4852 write (iout,*) k,coskt(k),sinkt(k)
4856 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
4857 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
4860 & write (iout,*) "k",k,
4861 & "aathet",aathet(k,ityp1,ityp2,ityp3,iblock),
4862 & " ethetai",ethetai
4865 write (iout,*) "cosph and sinph"
4867 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4869 write (iout,*) "cosph1ph2 and sinph2ph2"
4872 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4873 & sinph1ph2(l,k),sinph1ph2(k,l)
4876 write(iout,*) "ethetai",ethetai
4880 aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
4881 & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
4882 & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
4883 & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
4884 ethetai=ethetai+sinkt(m)*aux
4885 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4886 dephii=dephii+k*sinkt(m)*(
4887 & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
4888 & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
4889 dephii1=dephii1+k*sinkt(m)*(
4890 & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
4891 & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
4893 & write (iout,*) "m",m," k",k," bbthet",
4894 & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
4895 & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
4896 & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
4897 & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
4901 & write(iout,*) "ethetai",ethetai
4905 aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
4906 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
4907 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
4908 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
4910 ethetai=ethetai+sinkt(m)*aux
4911 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4912 dephii=dephii+l*sinkt(m)*(
4913 & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
4914 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
4915 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
4916 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
4918 dephii1=dephii1+(k-l)*sinkt(m)*(
4919 &-ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
4920 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
4921 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
4922 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
4925 write (iout,*) "m",m," k",k," l",l," ffthet",
4926 & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
4927 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
4928 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
4929 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
4930 & " ethetai",ethetai
4932 write (iout,*) cosph1ph2(l,k)*sinkt(m),
4933 & cosph1ph2(k,l)*sinkt(m),
4934 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4940 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4941 & i,theta(i)*rad2deg,phii*rad2deg,
4942 & phii1*rad2deg,ethetai
4943 etheta=etheta+ethetai
4944 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4945 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4946 gloc(nphi+i-2,icg)=wang*dethetai
4952 c-----------------------------------------------------------------------------
4953 subroutine esc(escloc)
4954 C Calculate the local energy of a side chain and its derivatives in the
4955 C corresponding virtual-bond valence angles THETA and the spherical angles
4957 implicit real*8 (a-h,o-z)
4958 include 'DIMENSIONS'
4959 include 'COMMON.GEO'
4960 include 'COMMON.LOCAL'
4961 include 'COMMON.VAR'
4962 include 'COMMON.INTERACT'
4963 include 'COMMON.DERIV'
4964 include 'COMMON.CHAIN'
4965 include 'COMMON.IOUNITS'
4966 include 'COMMON.NAMES'
4967 include 'COMMON.FFIELD'
4968 include 'COMMON.CONTROL'
4969 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4970 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4971 common /sccalc/ time11,time12,time112,theti,it,nlobit
4974 c write (iout,'(a)') 'ESC'
4975 do i=loc_start,loc_end
4977 if (it.eq.10) goto 1
4979 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4980 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4981 theti=theta(i+1)-pipol
4986 if (x(2).gt.pi-delta) then
4990 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4992 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4993 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4995 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4996 & ddersc0(1),dersc(1))
4997 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4998 & ddersc0(3),dersc(3))
5000 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5002 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5003 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5004 & dersc0(2),esclocbi,dersc02)
5005 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5007 call splinthet(x(2),0.5d0*delta,ss,ssd)
5012 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5014 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5015 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5017 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5019 c write (iout,*) escloci
5020 else if (x(2).lt.delta) then
5024 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5026 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5027 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5029 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5030 & ddersc0(1),dersc(1))
5031 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5032 & ddersc0(3),dersc(3))
5034 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5036 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5037 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5038 & dersc0(2),esclocbi,dersc02)
5039 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5044 call splinthet(x(2),0.5d0*delta,ss,ssd)
5046 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5048 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5049 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5051 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5052 c write (iout,*) escloci
5054 call enesc(x,escloci,dersc,ddummy,.false.)
5057 escloc=escloc+escloci
5058 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5059 & 'escloc',i,escloci
5060 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5062 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5064 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5065 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5070 C---------------------------------------------------------------------------
5071 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5072 implicit real*8 (a-h,o-z)
5073 include 'DIMENSIONS'
5074 include 'COMMON.GEO'
5075 include 'COMMON.LOCAL'
5076 include 'COMMON.IOUNITS'
5077 common /sccalc/ time11,time12,time112,theti,it,nlobit
5078 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5079 double precision contr(maxlob,-1:1)
5081 c write (iout,*) 'it=',it,' nlobit=',nlobit
5085 if (mixed) ddersc(j)=0.0d0
5089 C Because of periodicity of the dependence of the SC energy in omega we have
5090 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5091 C To avoid underflows, first compute & store the exponents.
5099 z(k)=x(k)-censc(k,j,it)
5104 Axk=Axk+gaussc(l,k,j,it)*z(l)
5110 expfac=expfac+Ax(k,j,iii)*z(k)
5118 C As in the case of ebend, we want to avoid underflows in exponentiation and
5119 C subsequent NaNs and INFs in energy calculation.
5120 C Find the largest exponent
5124 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5128 cd print *,'it=',it,' emin=',emin
5130 C Compute the contribution to SC energy and derivatives
5135 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5136 if(adexp.ne.adexp) adexp=1.0
5139 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5141 cd print *,'j=',j,' expfac=',expfac
5142 escloc_i=escloc_i+expfac
5144 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5148 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5149 & +gaussc(k,2,j,it))*expfac
5156 dersc(1)=dersc(1)/cos(theti)**2
5157 ddersc(1)=ddersc(1)/cos(theti)**2
5160 escloci=-(dlog(escloc_i)-emin)
5162 dersc(j)=dersc(j)/escloc_i
5166 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5171 C------------------------------------------------------------------------------
5172 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5173 implicit real*8 (a-h,o-z)
5174 include 'DIMENSIONS'
5175 include 'COMMON.GEO'
5176 include 'COMMON.LOCAL'
5177 include 'COMMON.IOUNITS'
5178 common /sccalc/ time11,time12,time112,theti,it,nlobit
5179 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5180 double precision contr(maxlob)
5191 z(k)=x(k)-censc(k,j,it)
5197 Axk=Axk+gaussc(l,k,j,it)*z(l)
5203 expfac=expfac+Ax(k,j)*z(k)
5208 C As in the case of ebend, we want to avoid underflows in exponentiation and
5209 C subsequent NaNs and INFs in energy calculation.
5210 C Find the largest exponent
5213 if (emin.gt.contr(j)) emin=contr(j)
5217 C Compute the contribution to SC energy and derivatives
5221 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5222 escloc_i=escloc_i+expfac
5224 dersc(k)=dersc(k)+Ax(k,j)*expfac
5226 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5227 & +gaussc(1,2,j,it))*expfac
5231 dersc(1)=dersc(1)/cos(theti)**2
5232 dersc12=dersc12/cos(theti)**2
5233 escloci=-(dlog(escloc_i)-emin)
5235 dersc(j)=dersc(j)/escloc_i
5237 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5241 c----------------------------------------------------------------------------------
5242 subroutine esc(escloc)
5243 C Calculate the local energy of a side chain and its derivatives in the
5244 C corresponding virtual-bond valence angles THETA and the spherical angles
5245 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5246 C added by Urszula Kozlowska. 07/11/2007
5248 implicit real*8 (a-h,o-z)
5249 include 'DIMENSIONS'
5250 include 'COMMON.GEO'
5251 include 'COMMON.LOCAL'
5252 include 'COMMON.VAR'
5253 include 'COMMON.SCROT'
5254 include 'COMMON.INTERACT'
5255 include 'COMMON.DERIV'
5256 include 'COMMON.CHAIN'
5257 include 'COMMON.IOUNITS'
5258 include 'COMMON.NAMES'
5259 include 'COMMON.FFIELD'
5260 include 'COMMON.CONTROL'
5261 include 'COMMON.VECTORS'
5262 double precision x_prime(3),y_prime(3),z_prime(3)
5263 & , sumene,dsc_i,dp2_i,x(65),
5264 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5265 & de_dxx,de_dyy,de_dzz,de_dt
5266 double precision s1_t,s1_6_t,s2_t,s2_6_t
5268 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5269 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5270 & dt_dCi(3),dt_dCi1(3)
5271 common /sccalc/ time11,time12,time112,theti,it,nlobit
5274 do i=loc_start,loc_end
5275 costtab(i+1) =dcos(theta(i+1))
5276 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5277 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5278 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5279 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5280 cosfac=dsqrt(cosfac2)
5281 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5282 sinfac=dsqrt(sinfac2)
5284 if (it.eq.10) goto 1
5286 C Compute the axes of tghe local cartesian coordinates system; store in
5287 c x_prime, y_prime and z_prime
5294 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5295 C & dc_norm(3,i+nres)
5297 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5298 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5301 z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
5304 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5305 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5306 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5307 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5308 c & " xy",scalar(x_prime(1),y_prime(1)),
5309 c & " xz",scalar(x_prime(1),z_prime(1)),
5310 c & " yy",scalar(y_prime(1),y_prime(1)),
5311 c & " yz",scalar(y_prime(1),z_prime(1)),
5312 c & " zz",scalar(z_prime(1),z_prime(1))
5314 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5315 C to local coordinate system. Store in xx, yy, zz.
5321 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5322 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5323 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5330 C Compute the energy of the ith side cbain
5332 c write (2,*) "xx",xx," yy",yy," zz",zz
5335 x(j) = sc_parmin(j,it)
5338 Cc diagnostics - remove later
5340 yy1 = dsin(alph(2))*dcos(omeg(2))
5341 zz1 = -dsign(1.0, dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2))
5342 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5343 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5345 C," --- ", xx_w,yy_w,zz_w
5348 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5349 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5351 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5352 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5354 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5355 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5356 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5357 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5358 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5360 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5361 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5362 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5363 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5364 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5366 dsc_i = 0.743d0+x(61)
5368 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5369 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5370 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5371 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5372 s1=(1+x(63))/(0.1d0 + dscp1)
5373 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5374 s2=(1+x(65))/(0.1d0 + dscp2)
5375 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5376 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5377 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5378 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5380 c & dscp1,dscp2,sumene
5381 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5382 escloc = escloc + sumene
5383 c write (2,*) "i",i," escloc",sumene,escloc
5386 C This section to check the numerical derivatives of the energy of ith side
5387 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5388 C #define DEBUG in the code to turn it on.
5390 write (2,*) "sumene =",sumene
5394 write (2,*) xx,yy,zz
5395 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5396 de_dxx_num=(sumenep-sumene)/aincr
5398 write (2,*) "xx+ sumene from enesc=",sumenep
5401 write (2,*) xx,yy,zz
5402 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5403 de_dyy_num=(sumenep-sumene)/aincr
5405 write (2,*) "yy+ 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_dzz_num=(sumenep-sumene)/aincr
5412 write (2,*) "zz+ sumene from enesc=",sumenep
5413 costsave=cost2tab(i+1)
5414 sintsave=sint2tab(i+1)
5415 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5416 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5417 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5418 de_dt_num=(sumenep-sumene)/aincr
5419 write (2,*) " t+ sumene from enesc=",sumenep
5420 cost2tab(i+1)=costsave
5421 sint2tab(i+1)=sintsave
5422 C End of diagnostics section.
5425 C Compute the gradient of esc
5427 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5428 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5429 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5430 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5431 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5432 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5433 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5434 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5435 pom1=(sumene3*sint2tab(i+1)+sumene1)
5436 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5437 pom2=(sumene4*cost2tab(i+1)+sumene2)
5438 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5439 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5440 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5441 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5443 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5444 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5445 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5447 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5448 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5449 & +(pom1+pom2)*pom_dx
5451 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5454 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5455 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5456 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5458 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5459 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5460 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5461 & +x(59)*zz**2 +x(60)*xx*zz
5462 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5463 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5464 & +(pom1-pom2)*pom_dy
5466 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5469 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5470 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5471 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5472 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5473 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5474 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5475 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5476 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5478 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5481 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5482 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5483 & +pom1*pom_dt1+pom2*pom_dt2
5485 write(2,*), "de_dt = ", de_dt,de_dt_num
5489 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5490 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5491 cosfac2xx=cosfac2*xx
5492 sinfac2yy=sinfac2*yy
5494 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5496 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5498 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5499 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5500 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5501 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5502 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5503 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5504 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5505 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5506 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5507 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5511 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
5512 & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
5513 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
5514 & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
5517 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5518 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5519 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5521 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5522 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5526 dXX_Ctab(k,i)=dXX_Ci(k)
5527 dXX_C1tab(k,i)=dXX_Ci1(k)
5528 dYY_Ctab(k,i)=dYY_Ci(k)
5529 dYY_C1tab(k,i)=dYY_Ci1(k)
5530 dZZ_Ctab(k,i)=dZZ_Ci(k)
5531 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5532 dXX_XYZtab(k,i)=dXX_XYZ(k)
5533 dYY_XYZtab(k,i)=dYY_XYZ(k)
5534 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5538 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5539 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5540 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5541 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5542 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5544 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5545 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5546 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5547 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5548 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5549 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5550 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5551 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5553 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5554 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5556 C to check gradient call subroutine check_grad
5562 c------------------------------------------------------------------------------
5563 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5565 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5566 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5567 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5568 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5570 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5571 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5573 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5574 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5575 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5576 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5577 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5579 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5580 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5581 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5582 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5583 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5585 dsc_i = 0.743d0+x(61)
5587 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5588 & *(xx*cost2+yy*sint2))
5589 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5590 & *(xx*cost2-yy*sint2))
5591 s1=(1+x(63))/(0.1d0 + dscp1)
5592 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5593 s2=(1+x(65))/(0.1d0 + dscp2)
5594 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5595 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5596 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5601 c------------------------------------------------------------------------------
5602 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5604 C This procedure calculates two-body contact function g(rij) and its derivative:
5607 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5610 C where x=(rij-r0ij)/delta
5612 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5615 double precision rij,r0ij,eps0ij,fcont,fprimcont
5616 double precision x,x2,x4,delta
5620 if (x.lt.-1.0D0) then
5623 else if (x.le.1.0D0) then
5626 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5627 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5634 c------------------------------------------------------------------------------
5635 subroutine splinthet(theti,delta,ss,ssder)
5636 implicit real*8 (a-h,o-z)
5637 include 'DIMENSIONS'
5638 include 'COMMON.VAR'
5639 include 'COMMON.GEO'
5642 if (theti.gt.pipol) then
5643 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5645 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5650 c------------------------------------------------------------------------------
5651 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5653 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5654 double precision ksi,ksi2,ksi3,a1,a2,a3
5655 a1=fprim0*delta/(f1-f0)
5661 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5662 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5665 c------------------------------------------------------------------------------
5666 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5668 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5669 double precision ksi,ksi2,ksi3,a1,a2,a3
5674 a2=3*(f1x-f0x)-2*fprim0x*delta
5675 a3=fprim0x*delta-2*(f1x-f0x)
5676 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5679 C-----------------------------------------------------------------------------
5681 C-----------------------------------------------------------------------------
5682 subroutine etor(etors,edihcnstr)
5683 implicit real*8 (a-h,o-z)
5684 include 'DIMENSIONS'
5685 include 'COMMON.VAR'
5686 include 'COMMON.GEO'
5687 include 'COMMON.LOCAL'
5688 include 'COMMON.TORSION'
5689 include 'COMMON.INTERACT'
5690 include 'COMMON.DERIV'
5691 include 'COMMON.CHAIN'
5692 include 'COMMON.NAMES'
5693 include 'COMMON.IOUNITS'
5694 include 'COMMON.FFIELD'
5695 include 'COMMON.TORCNSTR'
5696 include 'COMMON.CONTROL'
5698 C Set lprn=.true. for debugging
5702 do i=iphi_start,iphi_end
5704 itori=itortyp(itype(i-2))
5705 itori1=itortyp(itype(i-1))
5708 C Proline-Proline pair is a special case...
5709 if (itori.eq.3 .and. itori1.eq.3) then
5710 if (phii.gt.-dwapi3) then
5712 fac=1.0D0/(1.0D0-cosphi)
5713 etorsi=v1(1,3,3)*fac
5714 etorsi=etorsi+etorsi
5715 etors=etors+etorsi-v1(1,3,3)
5716 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5717 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5720 v1ij=v1(j+1,itori,itori1)
5721 v2ij=v2(j+1,itori,itori1)
5724 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5725 if (energy_dec) etors_ii=etors_ii+
5726 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5727 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5731 v1ij=v1(j,itori,itori1)
5732 v2ij=v2(j,itori,itori1)
5735 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5736 if (energy_dec) etors_ii=etors_ii+
5737 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5738 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5741 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5744 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5745 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5746 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5747 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5748 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5750 ! 6/20/98 - dihedral angle constraints
5753 itori=idih_constr(i)
5756 if (difi.gt.drange(i)) then
5758 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5759 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5760 else if (difi.lt.-drange(i)) then
5762 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5763 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5765 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5766 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5768 ! write (iout,*) 'edihcnstr',edihcnstr
5771 c------------------------------------------------------------------------------
5772 subroutine etor_d(etors_d)
5776 c----------------------------------------------------------------------------
5778 subroutine etor(etors,edihcnstr)
5779 implicit real*8 (a-h,o-z)
5780 include 'DIMENSIONS'
5781 include 'COMMON.VAR'
5782 include 'COMMON.GEO'
5783 include 'COMMON.LOCAL'
5784 include 'COMMON.TORSION'
5785 include 'COMMON.INTERACT'
5786 include 'COMMON.DERIV'
5787 include 'COMMON.CHAIN'
5788 include 'COMMON.NAMES'
5789 include 'COMMON.IOUNITS'
5790 include 'COMMON.FFIELD'
5791 include 'COMMON.TORCNSTR'
5792 include 'COMMON.CONTROL'
5794 C Set lprn=.true. for debugging
5798 do i=iphi_start,iphi_end
5800 c if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
5801 c & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
5802 itori=itortyp(itype(i-2))
5803 itori1=itortyp(itype(i-1))
5806 C Regular cosine and sine terms
5807 do j=1,nterm(itori,itori1)
5808 v1ij=v1(j,itori,itori1)
5809 v2ij=v2(j,itori,itori1)
5812 etors=etors+v1ij*cosphi+v2ij*sinphi
5813 if (energy_dec) etors_ii=etors_ii+
5814 & v1ij*cosphi+v2ij*sinphi
5815 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5819 C E = SUM ----------------------------------- - v1
5820 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5822 cosphi=dcos(0.5d0*phii)
5823 sinphi=dsin(0.5d0*phii)
5824 do j=1,nlor(itori,itori1)
5825 vl1ij=vlor1(j,itori,itori1)
5826 vl2ij=vlor2(j,itori,itori1)
5827 vl3ij=vlor3(j,itori,itori1)
5828 pom=vl2ij*cosphi+vl3ij*sinphi
5829 pom1=1.0d0/(pom*pom+1.0d0)
5830 etors=etors+vl1ij*pom1
5831 if (energy_dec) etors_ii=etors_ii+
5834 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5836 C Subtract the constant term
5837 etors=etors-v0(itori,itori1)
5838 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5839 & 'etor',i,etors_ii-v0(itori,itori1)
5841 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5842 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5843 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5844 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5845 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5847 ! 6/20/98 - dihedral angle constraints
5849 c do i=1,ndih_constr
5850 do i=idihconstr_start,idihconstr_end
5851 itori=idih_constr(i)
5853 difi=pinorm(phii-phi0(i))
5854 if (difi.gt.drange(i)) then
5856 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5857 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5858 else if (difi.lt.-drange(i)) then
5860 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5861 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5865 c write (iout,*) "gloci", gloc(i-3,icg)
5866 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5867 cd & rad2deg*phi0(i), rad2deg*drange(i),
5868 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5870 cd write (iout,*) 'edihcnstr',edihcnstr
5873 c----------------------------------------------------------------------------
5874 subroutine etor_d(etors_d)
5875 C 6/23/01 Compute double torsional energy
5876 implicit real*8 (a-h,o-z)
5877 include 'DIMENSIONS'
5878 include 'COMMON.VAR'
5879 include 'COMMON.GEO'
5880 include 'COMMON.LOCAL'
5881 include 'COMMON.TORSION'
5882 include 'COMMON.INTERACT'
5883 include 'COMMON.DERIV'
5884 include 'COMMON.CHAIN'
5885 include 'COMMON.NAMES'
5886 include 'COMMON.IOUNITS'
5887 include 'COMMON.FFIELD'
5888 include 'COMMON.TORCNSTR'
5890 C Set lprn=.true. for debugging
5894 do i=iphid_start,iphid_end
5895 c if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
5896 c & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
5897 itori=itortyp(itype(i-2))
5898 itori1=itortyp(itype(i-1))
5899 itori2=itortyp(itype(i))
5904 do j=1,ntermd_1(itori,itori1,itori2)
5905 v1cij=v1c(1,j,itori,itori1,itori2)
5906 v1sij=v1s(1,j,itori,itori1,itori2)
5907 v2cij=v1c(2,j,itori,itori1,itori2)
5908 v2sij=v1s(2,j,itori,itori1,itori2)
5909 cosphi1=dcos(j*phii)
5910 sinphi1=dsin(j*phii)
5911 cosphi2=dcos(j*phii1)
5912 sinphi2=dsin(j*phii1)
5913 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5914 & v2cij*cosphi2+v2sij*sinphi2
5915 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5916 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5918 do k=2,ntermd_2(itori,itori1,itori2)
5920 v1cdij = v2c(k,l,itori,itori1,itori2)
5921 v2cdij = v2c(l,k,itori,itori1,itori2)
5922 v1sdij = v2s(k,l,itori,itori1,itori2)
5923 v2sdij = v2s(l,k,itori,itori1,itori2)
5924 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5925 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5926 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5927 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5928 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5929 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5930 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5931 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5932 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5933 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5936 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5937 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5938 c write (iout,*) "gloci", gloc(i-3,icg)
5943 c------------------------------------------------------------------------------
5944 subroutine eback_sc_corr(esccor)
5945 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5946 c conformational states; temporarily implemented as differences
5947 c between UNRES torsional potentials (dependent on three types of
5948 c residues) and the torsional potentials dependent on all 20 types
5949 c of residues computed from AM1 energy surfaces of terminally-blocked
5950 c amino-acid residues.
5951 implicit real*8 (a-h,o-z)
5952 include 'DIMENSIONS'
5953 include 'COMMON.VAR'
5954 include 'COMMON.GEO'
5955 include 'COMMON.LOCAL'
5956 include 'COMMON.TORSION'
5957 include 'COMMON.SCCOR'
5958 include 'COMMON.INTERACT'
5959 include 'COMMON.DERIV'
5960 include 'COMMON.CHAIN'
5961 include 'COMMON.NAMES'
5962 include 'COMMON.IOUNITS'
5963 include 'COMMON.FFIELD'
5964 include 'COMMON.CONTROL'
5966 C Set lprn=.true. for debugging
5969 c write (iout,*) "EBACK_SC_COR",itau_start,itau_end
5971 do i=itau_start,itau_end
5973 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
5974 isccori=isccortyp(itype(i-2))
5975 isccori1=isccortyp(itype(i-1))
5977 cccc Added 9 May 2012
5978 cc Tauangle is torsional engle depending on the value of first digit
5979 c(see comment below)
5980 cc Omicron is flat angle depending on the value of first digit
5981 c(see comment below)
5984 do intertyp=1,3 !intertyp
5985 cc Added 09 May 2012 (Adasko)
5986 cc Intertyp means interaction type of backbone mainchain correlation:
5987 c 1 = SC...Ca...Ca...Ca
5988 c 2 = Ca...Ca...Ca...SC
5989 c 3 = SC...Ca...Ca...SCi
5991 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5992 & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
5993 & (itype(i-1).eq.ntyp1)))
5994 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5995 & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
5996 & .or.(itype(i).eq.ntyp1)))
5997 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5998 & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
5999 & (itype(i-3).eq.ntyp1)))) cycle
6000 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
6001 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
6003 do j=1,nterm_sccor(isccori,isccori1)
6004 v1ij=v1sccor(j,intertyp,isccori,isccori1)
6005 v2ij=v2sccor(j,intertyp,isccori,isccori1)
6006 cosphi=dcos(j*tauangle(intertyp,i))
6007 sinphi=dsin(j*tauangle(intertyp,i))
6008 esccor=esccor+v1ij*cosphi+v2ij*sinphi
6009 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6011 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6012 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6013 c &gloc_sc(intertyp,i-3,icg)
6015 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6016 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
6017 & (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
6018 & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
6019 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6023 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6027 c----------------------------------------------------------------------------
6028 subroutine multibody(ecorr)
6029 C This subroutine calculates multi-body contributions to energy following
6030 C the idea of Skolnick et al. If side chains I and J make a contact and
6031 C at the same time side chains I+1 and J+1 make a contact, an extra
6032 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6033 implicit real*8 (a-h,o-z)
6034 include 'DIMENSIONS'
6035 include 'COMMON.IOUNITS'
6036 include 'COMMON.DERIV'
6037 include 'COMMON.INTERACT'
6038 include 'COMMON.CONTACTS'
6039 double precision gx(3),gx1(3)
6042 C Set lprn=.true. for debugging
6046 write (iout,'(a)') 'Contact function values:'
6048 write (iout,'(i2,20(1x,i2,f10.5))')
6049 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6064 num_conti=num_cont(i)
6065 num_conti1=num_cont(i1)
6070 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6071 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6072 cd & ' ishift=',ishift
6073 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6074 C The system gains extra energy.
6075 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6076 endif ! j1==j+-ishift
6085 c------------------------------------------------------------------------------
6086 double precision function esccorr(i,j,k,l,jj,kk)
6087 implicit real*8 (a-h,o-z)
6088 include 'DIMENSIONS'
6089 include 'COMMON.IOUNITS'
6090 include 'COMMON.DERIV'
6091 include 'COMMON.INTERACT'
6092 include 'COMMON.CONTACTS'
6093 double precision gx(3),gx1(3)
6098 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6099 C Calculate the multi-body contribution to energy.
6100 C Calculate multi-body contributions to the gradient.
6101 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6102 cd & k,l,(gacont(m,kk,k),m=1,3)
6104 gx(m) =ekl*gacont(m,jj,i)
6105 gx1(m)=eij*gacont(m,kk,k)
6106 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6107 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6108 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6109 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6113 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6118 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6124 c------------------------------------------------------------------------------
6125 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6126 C This subroutine calculates multi-body contributions to hydrogen-bonding
6127 implicit real*8 (a-h,o-z)
6128 include 'DIMENSIONS'
6129 include 'COMMON.IOUNITS'
6132 parameter (max_cont=maxconts)
6133 parameter (max_dim=26)
6134 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6135 double precision zapas(max_dim,maxconts,max_fg_procs),
6136 & zapas_recv(max_dim,maxconts,max_fg_procs)
6137 common /przechowalnia/ zapas
6138 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6139 & status_array(MPI_STATUS_SIZE,maxconts*2)
6141 include 'COMMON.SETUP'
6142 include 'COMMON.FFIELD'
6143 include 'COMMON.DERIV'
6144 include 'COMMON.INTERACT'
6145 include 'COMMON.CONTACTS'
6146 include 'COMMON.CONTROL'
6147 include 'COMMON.LOCAL'
6148 double precision gx(3),gx1(3),time00
6151 C Set lprn=.true. for debugging
6156 if (nfgtasks.le.1) goto 30
6158 write (iout,'(a)') 'Contact function values before RECEIVE:'
6160 write (iout,'(2i3,50(1x,i2,f5.2))')
6161 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6162 & j=1,num_cont_hb(i))
6166 do i=1,ntask_cont_from
6169 do i=1,ntask_cont_to
6172 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6174 C Make the list of contacts to send to send to other procesors
6175 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6177 do i=iturn3_start,iturn3_end
6178 c write (iout,*) "make contact list turn3",i," num_cont",
6180 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6182 do i=iturn4_start,iturn4_end
6183 c write (iout,*) "make contact list turn4",i," num_cont",
6185 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6189 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6191 do j=1,num_cont_hb(i)
6194 iproc=iint_sent_local(k,jjc,ii)
6195 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6196 if (iproc.gt.0) then
6197 ncont_sent(iproc)=ncont_sent(iproc)+1
6198 nn=ncont_sent(iproc)
6200 zapas(2,nn,iproc)=jjc
6201 zapas(3,nn,iproc)=facont_hb(j,i)
6202 zapas(4,nn,iproc)=ees0p(j,i)
6203 zapas(5,nn,iproc)=ees0m(j,i)
6204 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6205 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6206 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6207 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6208 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6209 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6210 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6211 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6212 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6213 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6214 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6215 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6216 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6217 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6218 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6219 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6220 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6221 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6222 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6223 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6224 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6231 & "Numbers of contacts to be sent to other processors",
6232 & (ncont_sent(i),i=1,ntask_cont_to)
6233 write (iout,*) "Contacts sent"
6234 do ii=1,ntask_cont_to
6236 iproc=itask_cont_to(ii)
6237 write (iout,*) nn," contacts to processor",iproc,
6238 & " of CONT_TO_COMM group"
6240 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6248 CorrelID1=nfgtasks+fg_rank+1
6250 C Receive the numbers of needed contacts from other processors
6251 do ii=1,ntask_cont_from
6252 iproc=itask_cont_from(ii)
6254 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6255 & FG_COMM,req(ireq),IERR)
6257 c write (iout,*) "IRECV ended"
6259 C Send the number of contacts needed by other processors
6260 do ii=1,ntask_cont_to
6261 iproc=itask_cont_to(ii)
6263 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6264 & FG_COMM,req(ireq),IERR)
6266 c write (iout,*) "ISEND ended"
6267 c write (iout,*) "number of requests (nn)",ireq
6270 & call MPI_Waitall(ireq,req,status_array,ierr)
6272 c & "Numbers of contacts to be received from other processors",
6273 c & (ncont_recv(i),i=1,ntask_cont_from)
6277 do ii=1,ntask_cont_from
6278 iproc=itask_cont_from(ii)
6280 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6281 c & " of CONT_TO_COMM group"
6285 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6286 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6287 c write (iout,*) "ireq,req",ireq,req(ireq)
6290 C Send the contacts to processors that need them
6291 do ii=1,ntask_cont_to
6292 iproc=itask_cont_to(ii)
6294 c write (iout,*) nn," contacts to processor",iproc,
6295 c & " of CONT_TO_COMM group"
6298 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6299 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6300 c write (iout,*) "ireq,req",ireq,req(ireq)
6302 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6306 c write (iout,*) "number of requests (contacts)",ireq
6307 c write (iout,*) "req",(req(i),i=1,4)
6310 & call MPI_Waitall(ireq,req,status_array,ierr)
6311 do iii=1,ntask_cont_from
6312 iproc=itask_cont_from(iii)
6315 write (iout,*) "Received",nn," contacts from processor",iproc,
6316 & " of CONT_FROM_COMM group"
6319 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6324 ii=zapas_recv(1,i,iii)
6325 c Flag the received contacts to prevent double-counting
6326 jj=-zapas_recv(2,i,iii)
6327 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6329 nnn=num_cont_hb(ii)+1
6332 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6333 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6334 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6335 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6336 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6337 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6338 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6339 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6340 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6341 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6342 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6343 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6344 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6345 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6346 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6347 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6348 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6349 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6350 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6351 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6352 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6353 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6354 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6355 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6360 write (iout,'(a)') 'Contact function values after receive:'
6362 write (iout,'(2i3,50(1x,i3,f5.2))')
6363 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6364 & j=1,num_cont_hb(i))
6371 write (iout,'(a)') 'Contact function values:'
6373 write (iout,'(2i3,50(1x,i3,f5.2))')
6374 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6375 & j=1,num_cont_hb(i))
6379 C Remove the loop below after debugging !!!
6386 C Calculate the local-electrostatic correlation terms
6387 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6389 num_conti=num_cont_hb(i)
6390 num_conti1=num_cont_hb(i+1)
6397 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6398 c & ' jj=',jj,' kk=',kk
6399 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6400 & .or. j.lt.0 .and. j1.gt.0) .and.
6401 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6402 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6403 C The system gains extra energy.
6404 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6405 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6406 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6408 else if (j1.eq.j) then
6409 C Contacts I-J and I-(J+1) occur simultaneously.
6410 C The system loses extra energy.
6411 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6416 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6417 c & ' jj=',jj,' kk=',kk
6419 C Contacts I-J and (I+1)-J occur simultaneously.
6420 C The system loses extra energy.
6421 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6428 c------------------------------------------------------------------------------
6429 subroutine add_hb_contact(ii,jj,itask)
6430 implicit real*8 (a-h,o-z)
6431 include "DIMENSIONS"
6432 include "COMMON.IOUNITS"
6435 parameter (max_cont=maxconts)
6436 parameter (max_dim=26)
6437 include "COMMON.CONTACTS"
6438 double precision zapas(max_dim,maxconts,max_fg_procs),
6439 & zapas_recv(max_dim,maxconts,max_fg_procs)
6440 common /przechowalnia/ zapas
6441 integer i,j,ii,jj,iproc,itask(4),nn
6442 c write (iout,*) "itask",itask
6445 if (iproc.gt.0) then
6446 do j=1,num_cont_hb(ii)
6448 c write (iout,*) "i",ii," j",jj," jjc",jjc
6450 ncont_sent(iproc)=ncont_sent(iproc)+1
6451 nn=ncont_sent(iproc)
6452 zapas(1,nn,iproc)=ii
6453 zapas(2,nn,iproc)=jjc
6454 zapas(3,nn,iproc)=facont_hb(j,ii)
6455 zapas(4,nn,iproc)=ees0p(j,ii)
6456 zapas(5,nn,iproc)=ees0m(j,ii)
6457 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6458 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6459 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6460 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6461 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6462 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6463 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6464 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6465 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6466 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6467 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6468 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6469 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6470 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6471 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6472 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6473 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6474 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6475 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6476 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6477 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6485 c------------------------------------------------------------------------------
6486 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6488 C This subroutine calculates multi-body contributions to hydrogen-bonding
6489 implicit real*8 (a-h,o-z)
6490 include 'DIMENSIONS'
6491 include 'COMMON.IOUNITS'
6494 parameter (max_cont=maxconts)
6495 parameter (max_dim=70)
6496 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6497 double precision zapas(max_dim,maxconts,max_fg_procs),
6498 & zapas_recv(max_dim,maxconts,max_fg_procs)
6499 common /przechowalnia/ zapas
6500 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6501 & status_array(MPI_STATUS_SIZE,maxconts*2)
6503 include 'COMMON.SETUP'
6504 include 'COMMON.FFIELD'
6505 include 'COMMON.DERIV'
6506 include 'COMMON.LOCAL'
6507 include 'COMMON.INTERACT'
6508 include 'COMMON.CONTACTS'
6509 include 'COMMON.CHAIN'
6510 include 'COMMON.CONTROL'
6511 double precision gx(3),gx1(3)
6512 integer num_cont_hb_old(maxres)
6514 double precision eello4,eello5,eelo6,eello_turn6
6515 external eello4,eello5,eello6,eello_turn6
6516 C Set lprn=.true. for debugging
6521 num_cont_hb_old(i)=num_cont_hb(i)
6525 if (nfgtasks.le.1) goto 30
6527 write (iout,'(a)') 'Contact function values before RECEIVE:'
6529 write (iout,'(2i3,50(1x,i2,f5.2))')
6530 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6531 & j=1,num_cont_hb(i))
6535 do i=1,ntask_cont_from
6538 do i=1,ntask_cont_to
6541 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6543 C Make the list of contacts to send to send to other procesors
6544 do i=iturn3_start,iturn3_end
6545 c write (iout,*) "make contact list turn3",i," num_cont",
6547 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6549 do i=iturn4_start,iturn4_end
6550 c write (iout,*) "make contact list turn4",i," num_cont",
6552 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6556 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6558 do j=1,num_cont_hb(i)
6561 iproc=iint_sent_local(k,jjc,ii)
6562 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6563 if (iproc.ne.0) then
6564 ncont_sent(iproc)=ncont_sent(iproc)+1
6565 nn=ncont_sent(iproc)
6567 zapas(2,nn,iproc)=jjc
6568 zapas(3,nn,iproc)=d_cont(j,i)
6572 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6577 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6585 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6596 & "Numbers of contacts to be sent to other processors",
6597 & (ncont_sent(i),i=1,ntask_cont_to)
6598 write (iout,*) "Contacts sent"
6599 do ii=1,ntask_cont_to
6601 iproc=itask_cont_to(ii)
6602 write (iout,*) nn," contacts to processor",iproc,
6603 & " of CONT_TO_COMM group"
6605 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6613 CorrelID1=nfgtasks+fg_rank+1
6615 C Receive the numbers of needed contacts from other processors
6616 do ii=1,ntask_cont_from
6617 iproc=itask_cont_from(ii)
6619 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6620 & FG_COMM,req(ireq),IERR)
6622 c write (iout,*) "IRECV ended"
6624 C Send the number of contacts needed by other processors
6625 do ii=1,ntask_cont_to
6626 iproc=itask_cont_to(ii)
6628 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6629 & FG_COMM,req(ireq),IERR)
6631 c write (iout,*) "ISEND ended"
6632 c write (iout,*) "number of requests (nn)",ireq
6635 & call MPI_Waitall(ireq,req,status_array,ierr)
6637 c & "Numbers of contacts to be received from other processors",
6638 c & (ncont_recv(i),i=1,ntask_cont_from)
6642 do ii=1,ntask_cont_from
6643 iproc=itask_cont_from(ii)
6645 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6646 c & " of CONT_TO_COMM group"
6650 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6651 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6652 c write (iout,*) "ireq,req",ireq,req(ireq)
6655 C Send the contacts to processors that need them
6656 do ii=1,ntask_cont_to
6657 iproc=itask_cont_to(ii)
6659 c write (iout,*) nn," contacts to processor",iproc,
6660 c & " of CONT_TO_COMM group"
6663 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6664 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6665 c write (iout,*) "ireq,req",ireq,req(ireq)
6667 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6671 c write (iout,*) "number of requests (contacts)",ireq
6672 c write (iout,*) "req",(req(i),i=1,4)
6675 & call MPI_Waitall(ireq,req,status_array,ierr)
6676 do iii=1,ntask_cont_from
6677 iproc=itask_cont_from(iii)
6680 write (iout,*) "Received",nn," contacts from processor",iproc,
6681 & " of CONT_FROM_COMM group"
6684 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6689 ii=zapas_recv(1,i,iii)
6690 c Flag the received contacts to prevent double-counting
6691 jj=-zapas_recv(2,i,iii)
6692 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6694 nnn=num_cont_hb(ii)+1
6697 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6701 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6706 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6714 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6723 write (iout,'(a)') 'Contact function values after receive:'
6725 write (iout,'(2i3,50(1x,i3,5f6.3))')
6726 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6727 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6734 write (iout,'(a)') 'Contact function values:'
6736 write (iout,'(2i3,50(1x,i2,5f6.3))')
6737 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6738 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6744 C Remove the loop below after debugging !!!
6751 C Calculate the dipole-dipole interaction energies
6752 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6753 do i=iatel_s,iatel_e+1
6754 num_conti=num_cont_hb(i)
6763 C Calculate the local-electrostatic correlation terms
6764 c write (iout,*) "gradcorr5 in eello5 before loop"
6766 c write (iout,'(i5,3f10.5)')
6767 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6769 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6770 c write (iout,*) "corr loop i",i
6772 num_conti=num_cont_hb(i)
6773 num_conti1=num_cont_hb(i+1)
6780 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6781 c & ' jj=',jj,' kk=',kk
6782 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6783 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6784 & .or. j.lt.0 .and. j1.gt.0) .and.
6785 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6786 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6787 C The system gains extra energy.
6789 sqd1=dsqrt(d_cont(jj,i))
6790 sqd2=dsqrt(d_cont(kk,i1))
6791 sred_geom = sqd1*sqd2
6792 IF (sred_geom.lt.cutoff_corr) THEN
6793 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6795 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6796 cd & ' jj=',jj,' kk=',kk
6797 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6798 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6800 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6801 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6804 cd write (iout,*) 'sred_geom=',sred_geom,
6805 cd & ' ekont=',ekont,' fprim=',fprimcont,
6806 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6807 cd write (iout,*) "g_contij",g_contij
6808 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6809 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6810 call calc_eello(i,jp,i+1,jp1,jj,kk)
6811 if (wcorr4.gt.0.0d0)
6812 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6813 if (energy_dec.and.wcorr4.gt.0.0d0)
6814 1 write (iout,'(a6,4i5,0pf7.3)')
6815 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6816 c write (iout,*) "gradcorr5 before eello5"
6818 c write (iout,'(i5,3f10.5)')
6819 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6821 if (wcorr5.gt.0.0d0)
6822 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6823 c write (iout,*) "gradcorr5 after eello5"
6825 c write (iout,'(i5,3f10.5)')
6826 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6828 if (energy_dec.and.wcorr5.gt.0.0d0)
6829 1 write (iout,'(a6,4i5,0pf7.3)')
6830 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6831 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6832 cd write(2,*)'ijkl',i,jp,i+1,jp1
6833 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6834 & .or. wturn6.eq.0.0d0))then
6835 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6836 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6837 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6838 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6839 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6840 cd & 'ecorr6=',ecorr6
6841 cd write (iout,'(4e15.5)') sred_geom,
6842 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6843 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6844 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6845 else if (wturn6.gt.0.0d0
6846 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6847 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6848 eturn6=eturn6+eello_turn6(i,jj,kk)
6849 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6850 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6851 cd write (2,*) 'multibody_eello:eturn6',eturn6
6860 num_cont_hb(i)=num_cont_hb_old(i)
6862 c write (iout,*) "gradcorr5 in eello5"
6864 c write (iout,'(i5,3f10.5)')
6865 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6869 c------------------------------------------------------------------------------
6870 subroutine add_hb_contact_eello(ii,jj,itask)
6871 implicit real*8 (a-h,o-z)
6872 include "DIMENSIONS"
6873 include "COMMON.IOUNITS"
6876 parameter (max_cont=maxconts)
6877 parameter (max_dim=70)
6878 include "COMMON.CONTACTS"
6879 double precision zapas(max_dim,maxconts,max_fg_procs),
6880 & zapas_recv(max_dim,maxconts,max_fg_procs)
6881 common /przechowalnia/ zapas
6882 integer i,j,ii,jj,iproc,itask(4),nn
6883 c write (iout,*) "itask",itask
6886 if (iproc.gt.0) then
6887 do j=1,num_cont_hb(ii)
6889 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6891 ncont_sent(iproc)=ncont_sent(iproc)+1
6892 nn=ncont_sent(iproc)
6893 zapas(1,nn,iproc)=ii
6894 zapas(2,nn,iproc)=jjc
6895 zapas(3,nn,iproc)=d_cont(j,ii)
6899 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6904 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6912 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6924 c------------------------------------------------------------------------------
6925 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6926 implicit real*8 (a-h,o-z)
6927 include 'DIMENSIONS'
6928 include 'COMMON.IOUNITS'
6929 include 'COMMON.DERIV'
6930 include 'COMMON.INTERACT'
6931 include 'COMMON.CONTACTS'
6932 double precision gx(3),gx1(3)
6942 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6943 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6944 C Following 4 lines for diagnostics.
6949 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6950 c & 'Contacts ',i,j,
6951 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6952 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6954 C Calculate the multi-body contribution to energy.
6955 c ecorr=ecorr+ekont*ees
6956 C Calculate multi-body contributions to the gradient.
6957 coeffpees0pij=coeffp*ees0pij
6958 coeffmees0mij=coeffm*ees0mij
6959 coeffpees0pkl=coeffp*ees0pkl
6960 coeffmees0mkl=coeffm*ees0mkl
6962 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6963 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6964 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6965 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6966 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6967 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6968 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6969 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6970 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6971 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6972 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6973 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6974 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6975 & coeffmees0mij*gacontm_hb2(ll,kk,k))
6976 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6977 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6978 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
6979 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6980 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6981 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6982 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6983 & coeffmees0mij*gacontm_hb3(ll,kk,k))
6984 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6985 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6986 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6991 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6992 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
6993 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6994 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6999 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7000 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
7001 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7002 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7005 c write (iout,*) "ehbcorr",ekont*ees
7010 C---------------------------------------------------------------------------
7011 subroutine dipole(i,j,jj)
7012 implicit real*8 (a-h,o-z)
7013 include 'DIMENSIONS'
7014 include 'COMMON.IOUNITS'
7015 include 'COMMON.CHAIN'
7016 include 'COMMON.FFIELD'
7017 include 'COMMON.DERIV'
7018 include 'COMMON.INTERACT'
7019 include 'COMMON.CONTACTS'
7020 include 'COMMON.TORSION'
7021 include 'COMMON.VAR'
7022 include 'COMMON.GEO'
7023 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7025 iti1 = itortyp(itype(i+1))
7026 if (j.lt.nres-1) then
7027 itj1 = itortyp(itype(j+1))
7032 dipi(iii,1)=Ub2(iii,i)
7033 dipderi(iii)=Ub2der(iii,i)
7034 dipi(iii,2)=b1(iii,iti1)
7035 dipj(iii,1)=Ub2(iii,j)
7036 dipderj(iii)=Ub2der(iii,j)
7037 dipj(iii,2)=b1(iii,itj1)
7041 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7044 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7051 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7055 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7060 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7061 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7063 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7065 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7067 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7072 C---------------------------------------------------------------------------
7073 subroutine calc_eello(i,j,k,l,jj,kk)
7075 C This subroutine computes matrices and vectors needed to calculate
7076 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7078 implicit real*8 (a-h,o-z)
7079 include 'DIMENSIONS'
7080 include 'COMMON.IOUNITS'
7081 include 'COMMON.CHAIN'
7082 include 'COMMON.DERIV'
7083 include 'COMMON.INTERACT'
7084 include 'COMMON.CONTACTS'
7085 include 'COMMON.TORSION'
7086 include 'COMMON.VAR'
7087 include 'COMMON.GEO'
7088 include 'COMMON.FFIELD'
7089 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7090 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7093 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7094 cd & ' jj=',jj,' kk=',kk
7095 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7096 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7097 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7100 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7101 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7104 call transpose2(aa1(1,1),aa1t(1,1))
7105 call transpose2(aa2(1,1),aa2t(1,1))
7108 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7109 & aa1tder(1,1,lll,kkk))
7110 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7111 & aa2tder(1,1,lll,kkk))
7115 C parallel orientation of the two CA-CA-CA frames.
7117 iti=itortyp(itype(i))
7121 itk1=itortyp(itype(k+1))
7122 itj=itortyp(itype(j))
7123 if (l.lt.nres-1) then
7124 itl1=itortyp(itype(l+1))
7128 C A1 kernel(j+1) A2T
7130 cd write (iout,'(3f10.5,5x,3f10.5)')
7131 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7133 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7134 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7135 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7136 C Following matrices are needed only for 6-th order cumulants
7137 IF (wcorr6.gt.0.0d0) THEN
7138 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7139 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7140 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7141 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7142 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7143 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7144 & ADtEAderx(1,1,1,1,1,1))
7146 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7147 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7148 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7149 & ADtEA1derx(1,1,1,1,1,1))
7151 C End 6-th order cumulants
7154 cd write (2,*) 'In calc_eello6'
7156 cd write (2,*) 'iii=',iii
7158 cd write (2,*) 'kkk=',kkk
7160 cd write (2,'(3(2f10.5),5x)')
7161 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7166 call transpose2(EUgder(1,1,k),auxmat(1,1))
7167 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7168 call transpose2(EUg(1,1,k),auxmat(1,1))
7169 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7170 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7174 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7175 & EAEAderx(1,1,lll,kkk,iii,1))
7179 C A1T kernel(i+1) A2
7180 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7181 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7182 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7183 C Following matrices are needed only for 6-th order cumulants
7184 IF (wcorr6.gt.0.0d0) THEN
7185 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7186 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7187 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7188 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7189 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7190 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7191 & ADtEAderx(1,1,1,1,1,2))
7192 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7193 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7194 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7195 & ADtEA1derx(1,1,1,1,1,2))
7197 C End 6-th order cumulants
7198 call transpose2(EUgder(1,1,l),auxmat(1,1))
7199 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7200 call transpose2(EUg(1,1,l),auxmat(1,1))
7201 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7202 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7206 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7207 & EAEAderx(1,1,lll,kkk,iii,2))
7212 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7213 C They are needed only when the fifth- or the sixth-order cumulants are
7215 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7216 call transpose2(AEA(1,1,1),auxmat(1,1))
7217 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7218 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7219 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7220 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7221 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7222 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7223 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7224 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7225 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7226 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7227 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7228 call transpose2(AEA(1,1,2),auxmat(1,1))
7229 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7230 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7231 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7232 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7233 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7234 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7235 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7236 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7237 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7238 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7239 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7240 C Calculate the Cartesian derivatives of the vectors.
7244 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7245 call matvec2(auxmat(1,1),b1(1,iti),
7246 & AEAb1derx(1,lll,kkk,iii,1,1))
7247 call matvec2(auxmat(1,1),Ub2(1,i),
7248 & AEAb2derx(1,lll,kkk,iii,1,1))
7249 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7250 & AEAb1derx(1,lll,kkk,iii,2,1))
7251 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7252 & AEAb2derx(1,lll,kkk,iii,2,1))
7253 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7254 call matvec2(auxmat(1,1),b1(1,itj),
7255 & AEAb1derx(1,lll,kkk,iii,1,2))
7256 call matvec2(auxmat(1,1),Ub2(1,j),
7257 & AEAb2derx(1,lll,kkk,iii,1,2))
7258 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7259 & AEAb1derx(1,lll,kkk,iii,2,2))
7260 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7261 & AEAb2derx(1,lll,kkk,iii,2,2))
7268 C Antiparallel orientation of the two CA-CA-CA frames.
7270 iti=itortyp(itype(i))
7274 itk1=itortyp(itype(k+1))
7275 itl=itortyp(itype(l))
7276 itj=itortyp(itype(j))
7277 if (j.lt.nres-1) then
7278 itj1=itortyp(itype(j+1))
7282 C A2 kernel(j-1)T A1T
7283 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7284 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7285 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7286 C Following matrices are needed only for 6-th order cumulants
7287 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7288 & j.eq.i+4 .and. l.eq.i+3)) THEN
7289 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7290 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7291 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7292 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7293 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7294 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7295 & ADtEAderx(1,1,1,1,1,1))
7296 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7297 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7298 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7299 & ADtEA1derx(1,1,1,1,1,1))
7301 C End 6-th order cumulants
7302 call transpose2(EUgder(1,1,k),auxmat(1,1))
7303 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7304 call transpose2(EUg(1,1,k),auxmat(1,1))
7305 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7306 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7310 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7311 & EAEAderx(1,1,lll,kkk,iii,1))
7315 C A2T kernel(i+1)T A1
7316 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7317 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7318 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7319 C Following matrices are needed only for 6-th order cumulants
7320 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7321 & j.eq.i+4 .and. l.eq.i+3)) THEN
7322 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7323 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7324 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7325 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7326 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7327 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7328 & ADtEAderx(1,1,1,1,1,2))
7329 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7330 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7331 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7332 & ADtEA1derx(1,1,1,1,1,2))
7334 C End 6-th order cumulants
7335 call transpose2(EUgder(1,1,j),auxmat(1,1))
7336 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7337 call transpose2(EUg(1,1,j),auxmat(1,1))
7338 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7339 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7343 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7344 & EAEAderx(1,1,lll,kkk,iii,2))
7349 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7350 C They are needed only when the fifth- or the sixth-order cumulants are
7352 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7353 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7354 call transpose2(AEA(1,1,1),auxmat(1,1))
7355 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7356 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7357 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7358 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7359 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7360 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7361 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7362 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7363 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7364 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7365 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7366 call transpose2(AEA(1,1,2),auxmat(1,1))
7367 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7368 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7369 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7370 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7371 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7372 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7373 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7374 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7375 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7376 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7377 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7378 C Calculate the Cartesian derivatives of the vectors.
7382 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7383 call matvec2(auxmat(1,1),b1(1,iti),
7384 & AEAb1derx(1,lll,kkk,iii,1,1))
7385 call matvec2(auxmat(1,1),Ub2(1,i),
7386 & AEAb2derx(1,lll,kkk,iii,1,1))
7387 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7388 & AEAb1derx(1,lll,kkk,iii,2,1))
7389 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7390 & AEAb2derx(1,lll,kkk,iii,2,1))
7391 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7392 call matvec2(auxmat(1,1),b1(1,itl),
7393 & AEAb1derx(1,lll,kkk,iii,1,2))
7394 call matvec2(auxmat(1,1),Ub2(1,l),
7395 & AEAb2derx(1,lll,kkk,iii,1,2))
7396 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7397 & AEAb1derx(1,lll,kkk,iii,2,2))
7398 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7399 & AEAb2derx(1,lll,kkk,iii,2,2))
7408 C---------------------------------------------------------------------------
7409 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7410 & KK,KKderg,AKA,AKAderg,AKAderx)
7414 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7415 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7416 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7421 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7423 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7426 cd if (lprn) write (2,*) 'In kernel'
7428 cd if (lprn) write (2,*) 'kkk=',kkk
7430 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7431 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7433 cd write (2,*) 'lll=',lll
7434 cd write (2,*) 'iii=1'
7436 cd write (2,'(3(2f10.5),5x)')
7437 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7440 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7441 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7443 cd write (2,*) 'lll=',lll
7444 cd write (2,*) 'iii=2'
7446 cd write (2,'(3(2f10.5),5x)')
7447 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7454 C---------------------------------------------------------------------------
7455 double precision function eello4(i,j,k,l,jj,kk)
7456 implicit real*8 (a-h,o-z)
7457 include 'DIMENSIONS'
7458 include 'COMMON.IOUNITS'
7459 include 'COMMON.CHAIN'
7460 include 'COMMON.DERIV'
7461 include 'COMMON.INTERACT'
7462 include 'COMMON.CONTACTS'
7463 include 'COMMON.TORSION'
7464 include 'COMMON.VAR'
7465 include 'COMMON.GEO'
7466 double precision pizda(2,2),ggg1(3),ggg2(3)
7467 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7471 cd print *,'eello4:',i,j,k,l,jj,kk
7472 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7473 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7474 cold eij=facont_hb(jj,i)
7475 cold ekl=facont_hb(kk,k)
7477 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7478 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7479 gcorr_loc(k-1)=gcorr_loc(k-1)
7480 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7482 gcorr_loc(l-1)=gcorr_loc(l-1)
7483 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7485 gcorr_loc(j-1)=gcorr_loc(j-1)
7486 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7491 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7492 & -EAEAderx(2,2,lll,kkk,iii,1)
7493 cd derx(lll,kkk,iii)=0.0d0
7497 cd gcorr_loc(l-1)=0.0d0
7498 cd gcorr_loc(j-1)=0.0d0
7499 cd gcorr_loc(k-1)=0.0d0
7501 cd write (iout,*)'Contacts have occurred for peptide groups',
7502 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7503 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7504 if (j.lt.nres-1) then
7511 if (l.lt.nres-1) then
7519 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7520 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7521 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7522 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7523 cgrad ghalf=0.5d0*ggg1(ll)
7524 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7525 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7526 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7527 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7528 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7529 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7530 cgrad ghalf=0.5d0*ggg2(ll)
7531 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7532 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7533 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7534 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7535 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7536 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7540 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7545 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7550 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7555 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7559 cd write (2,*) iii,gcorr_loc(iii)
7562 cd write (2,*) 'ekont',ekont
7563 cd write (iout,*) 'eello4',ekont*eel4
7566 C---------------------------------------------------------------------------
7567 double precision function eello5(i,j,k,l,jj,kk)
7568 implicit real*8 (a-h,o-z)
7569 include 'DIMENSIONS'
7570 include 'COMMON.IOUNITS'
7571 include 'COMMON.CHAIN'
7572 include 'COMMON.DERIV'
7573 include 'COMMON.INTERACT'
7574 include 'COMMON.CONTACTS'
7575 include 'COMMON.TORSION'
7576 include 'COMMON.VAR'
7577 include 'COMMON.GEO'
7578 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7579 double precision ggg1(3),ggg2(3)
7580 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7585 C /l\ / \ \ / \ / \ / C
7586 C / \ / \ \ / \ / \ / C
7587 C j| o |l1 | o | o| o | | o |o C
7588 C \ |/k\| |/ \| / |/ \| |/ \| C
7589 C \i/ \ / \ / / \ / \ C
7591 C (I) (II) (III) (IV) C
7593 C eello5_1 eello5_2 eello5_3 eello5_4 C
7595 C Antiparallel chains C
7598 C /j\ / \ \ / \ / \ / C
7599 C / \ / \ \ / \ / \ / C
7600 C j1| o |l | o | o| o | | o |o C
7601 C \ |/k\| |/ \| / |/ \| |/ \| C
7602 C \i/ \ / \ / / \ / \ C
7604 C (I) (II) (III) (IV) C
7606 C eello5_1 eello5_2 eello5_3 eello5_4 C
7608 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7610 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7611 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7616 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7618 itk=itortyp(itype(k))
7619 itl=itortyp(itype(l))
7620 itj=itortyp(itype(j))
7625 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7626 cd & eel5_3_num,eel5_4_num)
7630 derx(lll,kkk,iii)=0.0d0
7634 cd eij=facont_hb(jj,i)
7635 cd ekl=facont_hb(kk,k)
7637 cd write (iout,*)'Contacts have occurred for peptide groups',
7638 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7640 C Contribution from the graph I.
7641 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7642 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7643 call transpose2(EUg(1,1,k),auxmat(1,1))
7644 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7645 vv(1)=pizda(1,1)-pizda(2,2)
7646 vv(2)=pizda(1,2)+pizda(2,1)
7647 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7648 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7649 C Explicit gradient in virtual-dihedral angles.
7650 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7651 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7652 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7653 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7654 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7655 vv(1)=pizda(1,1)-pizda(2,2)
7656 vv(2)=pizda(1,2)+pizda(2,1)
7657 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7658 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7659 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7660 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7661 vv(1)=pizda(1,1)-pizda(2,2)
7662 vv(2)=pizda(1,2)+pizda(2,1)
7664 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7665 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7666 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7668 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7669 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7670 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7672 C Cartesian gradient
7676 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7678 vv(1)=pizda(1,1)-pizda(2,2)
7679 vv(2)=pizda(1,2)+pizda(2,1)
7680 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7681 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7682 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7688 C Contribution from graph II
7689 call transpose2(EE(1,1,itk),auxmat(1,1))
7690 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7691 vv(1)=pizda(1,1)+pizda(2,2)
7692 vv(2)=pizda(2,1)-pizda(1,2)
7693 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7694 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7695 C Explicit gradient in virtual-dihedral angles.
7696 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7697 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7698 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7699 vv(1)=pizda(1,1)+pizda(2,2)
7700 vv(2)=pizda(2,1)-pizda(1,2)
7702 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7703 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7704 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7706 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7707 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7708 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7710 C Cartesian gradient
7714 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7716 vv(1)=pizda(1,1)+pizda(2,2)
7717 vv(2)=pizda(2,1)-pizda(1,2)
7718 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7719 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7720 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7728 C Parallel orientation
7729 C Contribution from graph III
7730 call transpose2(EUg(1,1,l),auxmat(1,1))
7731 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7732 vv(1)=pizda(1,1)-pizda(2,2)
7733 vv(2)=pizda(1,2)+pizda(2,1)
7734 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7735 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7736 C Explicit gradient in virtual-dihedral angles.
7737 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7738 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7739 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7740 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7741 vv(1)=pizda(1,1)-pizda(2,2)
7742 vv(2)=pizda(1,2)+pizda(2,1)
7743 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7744 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7745 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7746 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7747 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7748 vv(1)=pizda(1,1)-pizda(2,2)
7749 vv(2)=pizda(1,2)+pizda(2,1)
7750 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7751 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7752 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7753 C Cartesian gradient
7757 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7759 vv(1)=pizda(1,1)-pizda(2,2)
7760 vv(2)=pizda(1,2)+pizda(2,1)
7761 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7762 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7763 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7768 C Contribution from graph IV
7770 call transpose2(EE(1,1,itl),auxmat(1,1))
7771 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7772 vv(1)=pizda(1,1)+pizda(2,2)
7773 vv(2)=pizda(2,1)-pizda(1,2)
7774 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7775 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7776 C Explicit gradient in virtual-dihedral angles.
7777 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7778 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7779 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7780 vv(1)=pizda(1,1)+pizda(2,2)
7781 vv(2)=pizda(2,1)-pizda(1,2)
7782 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7783 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7784 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7785 C Cartesian gradient
7789 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7791 vv(1)=pizda(1,1)+pizda(2,2)
7792 vv(2)=pizda(2,1)-pizda(1,2)
7793 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7794 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7795 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7800 C Antiparallel orientation
7801 C Contribution from graph III
7803 call transpose2(EUg(1,1,j),auxmat(1,1))
7804 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7805 vv(1)=pizda(1,1)-pizda(2,2)
7806 vv(2)=pizda(1,2)+pizda(2,1)
7807 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7808 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7809 C Explicit gradient in virtual-dihedral angles.
7810 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7811 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7812 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7813 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7814 vv(1)=pizda(1,1)-pizda(2,2)
7815 vv(2)=pizda(1,2)+pizda(2,1)
7816 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7817 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7818 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7819 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7820 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7821 vv(1)=pizda(1,1)-pizda(2,2)
7822 vv(2)=pizda(1,2)+pizda(2,1)
7823 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7824 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7825 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7826 C Cartesian gradient
7830 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7832 vv(1)=pizda(1,1)-pizda(2,2)
7833 vv(2)=pizda(1,2)+pizda(2,1)
7834 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7835 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7836 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7841 C Contribution from graph IV
7843 call transpose2(EE(1,1,itj),auxmat(1,1))
7844 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7845 vv(1)=pizda(1,1)+pizda(2,2)
7846 vv(2)=pizda(2,1)-pizda(1,2)
7847 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7848 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7849 C Explicit gradient in virtual-dihedral angles.
7850 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7851 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7852 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7853 vv(1)=pizda(1,1)+pizda(2,2)
7854 vv(2)=pizda(2,1)-pizda(1,2)
7855 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7856 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7857 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7858 C Cartesian gradient
7862 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7864 vv(1)=pizda(1,1)+pizda(2,2)
7865 vv(2)=pizda(2,1)-pizda(1,2)
7866 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7867 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7868 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7874 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7875 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7876 cd write (2,*) 'ijkl',i,j,k,l
7877 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7878 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7880 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7881 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7882 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7883 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7884 if (j.lt.nres-1) then
7891 if (l.lt.nres-1) then
7901 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7902 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7903 C summed up outside the subrouine as for the other subroutines
7904 C handling long-range interactions. The old code is commented out
7905 C with "cgrad" to keep track of changes.
7907 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7908 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7909 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7910 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7911 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7912 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7913 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7914 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7915 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7916 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7918 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7919 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7920 cgrad ghalf=0.5d0*ggg1(ll)
7922 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7923 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7924 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7925 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7926 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7927 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7928 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7929 cgrad ghalf=0.5d0*ggg2(ll)
7931 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7932 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7933 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7934 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7935 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7936 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7941 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7942 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7947 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7948 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7954 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7959 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7963 cd write (2,*) iii,g_corr5_loc(iii)
7966 cd write (2,*) 'ekont',ekont
7967 cd write (iout,*) 'eello5',ekont*eel5
7970 c--------------------------------------------------------------------------
7971 double precision function eello6(i,j,k,l,jj,kk)
7972 implicit real*8 (a-h,o-z)
7973 include 'DIMENSIONS'
7974 include 'COMMON.IOUNITS'
7975 include 'COMMON.CHAIN'
7976 include 'COMMON.DERIV'
7977 include 'COMMON.INTERACT'
7978 include 'COMMON.CONTACTS'
7979 include 'COMMON.TORSION'
7980 include 'COMMON.VAR'
7981 include 'COMMON.GEO'
7982 include 'COMMON.FFIELD'
7983 double precision ggg1(3),ggg2(3)
7984 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7989 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7997 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7998 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8002 derx(lll,kkk,iii)=0.0d0
8006 cd eij=facont_hb(jj,i)
8007 cd ekl=facont_hb(kk,k)
8013 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8014 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8015 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8016 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8017 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8018 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8020 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8021 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8022 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8023 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8024 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8025 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8029 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8031 C If turn contributions are considered, they will be handled separately.
8032 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8033 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8034 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8035 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8036 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8037 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8038 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8040 if (j.lt.nres-1) then
8047 if (l.lt.nres-1) then
8055 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8056 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8057 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8058 cgrad ghalf=0.5d0*ggg1(ll)
8060 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8061 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8062 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8063 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8064 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8065 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8066 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8067 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8068 cgrad ghalf=0.5d0*ggg2(ll)
8069 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8071 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8072 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8073 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8074 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8075 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8076 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8081 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8082 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8087 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8088 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8094 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8099 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8103 cd write (2,*) iii,g_corr6_loc(iii)
8106 cd write (2,*) 'ekont',ekont
8107 cd write (iout,*) 'eello6',ekont*eel6
8110 c--------------------------------------------------------------------------
8111 double precision function eello6_graph1(i,j,k,l,imat,swap)
8112 implicit real*8 (a-h,o-z)
8113 include 'DIMENSIONS'
8114 include 'COMMON.IOUNITS'
8115 include 'COMMON.CHAIN'
8116 include 'COMMON.DERIV'
8117 include 'COMMON.INTERACT'
8118 include 'COMMON.CONTACTS'
8119 include 'COMMON.TORSION'
8120 include 'COMMON.VAR'
8121 include 'COMMON.GEO'
8122 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8126 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8128 C Parallel Antiparallel
8134 C \ j|/k\| / \ |/k\|l /
8139 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8140 itk=itortyp(itype(k))
8141 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8142 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8143 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8144 call transpose2(EUgC(1,1,k),auxmat(1,1))
8145 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8146 vv1(1)=pizda1(1,1)-pizda1(2,2)
8147 vv1(2)=pizda1(1,2)+pizda1(2,1)
8148 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8149 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8150 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8151 s5=scalar2(vv(1),Dtobr2(1,i))
8152 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8153 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8154 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8155 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8156 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8157 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8158 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8159 & +scalar2(vv(1),Dtobr2der(1,i)))
8160 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8161 vv1(1)=pizda1(1,1)-pizda1(2,2)
8162 vv1(2)=pizda1(1,2)+pizda1(2,1)
8163 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8164 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8166 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8167 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8168 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8169 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8170 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8172 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8173 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8174 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8175 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8176 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8178 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8179 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8180 vv1(1)=pizda1(1,1)-pizda1(2,2)
8181 vv1(2)=pizda1(1,2)+pizda1(2,1)
8182 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8183 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8184 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8185 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8194 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8195 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8196 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8197 call transpose2(EUgC(1,1,k),auxmat(1,1))
8198 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8200 vv1(1)=pizda1(1,1)-pizda1(2,2)
8201 vv1(2)=pizda1(1,2)+pizda1(2,1)
8202 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8203 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8204 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8205 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8206 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8207 s5=scalar2(vv(1),Dtobr2(1,i))
8208 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8214 c----------------------------------------------------------------------------
8215 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8216 implicit real*8 (a-h,o-z)
8217 include 'DIMENSIONS'
8218 include 'COMMON.IOUNITS'
8219 include 'COMMON.CHAIN'
8220 include 'COMMON.DERIV'
8221 include 'COMMON.INTERACT'
8222 include 'COMMON.CONTACTS'
8223 include 'COMMON.TORSION'
8224 include 'COMMON.VAR'
8225 include 'COMMON.GEO'
8227 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8228 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8231 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8233 C Parallel Antiparallel C
8239 C \ j|/k\| \ |/k\|l C
8244 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8245 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8246 C AL 7/4/01 s1 would occur in the sixth-order moment,
8247 C but not in a cluster cumulant
8249 s1=dip(1,jj,i)*dip(1,kk,k)
8251 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8252 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8253 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8254 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8255 call transpose2(EUg(1,1,k),auxmat(1,1))
8256 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8257 vv(1)=pizda(1,1)-pizda(2,2)
8258 vv(2)=pizda(1,2)+pizda(2,1)
8259 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8260 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8262 eello6_graph2=-(s1+s2+s3+s4)
8264 eello6_graph2=-(s2+s3+s4)
8267 C Derivatives in gamma(i-1)
8270 s1=dipderg(1,jj,i)*dip(1,kk,k)
8272 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8273 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8274 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8275 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8277 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8279 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8281 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8283 C Derivatives in gamma(k-1)
8285 s1=dip(1,jj,i)*dipderg(1,kk,k)
8287 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8288 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8289 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8290 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8291 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8292 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8293 vv(1)=pizda(1,1)-pizda(2,2)
8294 vv(2)=pizda(1,2)+pizda(2,1)
8295 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8297 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8299 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8301 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8302 C Derivatives in gamma(j-1) or gamma(l-1)
8305 s1=dipderg(3,jj,i)*dip(1,kk,k)
8307 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8308 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8309 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8310 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8311 vv(1)=pizda(1,1)-pizda(2,2)
8312 vv(2)=pizda(1,2)+pizda(2,1)
8313 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8316 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8318 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8321 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8322 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8324 C Derivatives in gamma(l-1) or gamma(j-1)
8327 s1=dip(1,jj,i)*dipderg(3,kk,k)
8329 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8330 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8331 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8332 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8333 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8334 vv(1)=pizda(1,1)-pizda(2,2)
8335 vv(2)=pizda(1,2)+pizda(2,1)
8336 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8339 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8341 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8344 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8345 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8347 C Cartesian derivatives.
8349 write (2,*) 'In eello6_graph2'
8351 write (2,*) 'iii=',iii
8353 write (2,*) 'kkk=',kkk
8355 write (2,'(3(2f10.5),5x)')
8356 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8366 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8368 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8371 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8373 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8374 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8376 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8377 call transpose2(EUg(1,1,k),auxmat(1,1))
8378 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8380 vv(1)=pizda(1,1)-pizda(2,2)
8381 vv(2)=pizda(1,2)+pizda(2,1)
8382 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8383 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8385 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8387 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8390 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8392 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8399 c----------------------------------------------------------------------------
8400 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8401 implicit real*8 (a-h,o-z)
8402 include 'DIMENSIONS'
8403 include 'COMMON.IOUNITS'
8404 include 'COMMON.CHAIN'
8405 include 'COMMON.DERIV'
8406 include 'COMMON.INTERACT'
8407 include 'COMMON.CONTACTS'
8408 include 'COMMON.TORSION'
8409 include 'COMMON.VAR'
8410 include 'COMMON.GEO'
8411 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8413 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8415 C Parallel Antiparallel C
8421 C j|/k\| / |/k\|l / C
8426 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8428 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8429 C energy moment and not to the cluster cumulant.
8430 iti=itortyp(itype(i))
8431 if (j.lt.nres-1) then
8432 itj1=itortyp(itype(j+1))
8436 itk=itortyp(itype(k))
8437 itk1=itortyp(itype(k+1))
8438 if (l.lt.nres-1) then
8439 itl1=itortyp(itype(l+1))
8444 s1=dip(4,jj,i)*dip(4,kk,k)
8446 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8447 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8448 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8449 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8450 call transpose2(EE(1,1,itk),auxmat(1,1))
8451 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8452 vv(1)=pizda(1,1)+pizda(2,2)
8453 vv(2)=pizda(2,1)-pizda(1,2)
8454 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8455 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8456 cd & "sum",-(s2+s3+s4)
8458 eello6_graph3=-(s1+s2+s3+s4)
8460 eello6_graph3=-(s2+s3+s4)
8463 C Derivatives in gamma(k-1)
8464 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8465 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8466 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8467 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8468 C Derivatives in gamma(l-1)
8469 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8470 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8471 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8472 vv(1)=pizda(1,1)+pizda(2,2)
8473 vv(2)=pizda(2,1)-pizda(1,2)
8474 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8475 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8476 C Cartesian derivatives.
8482 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8484 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8487 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8489 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8490 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8492 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8493 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8495 vv(1)=pizda(1,1)+pizda(2,2)
8496 vv(2)=pizda(2,1)-pizda(1,2)
8497 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8499 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8501 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8504 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8506 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8508 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8514 c----------------------------------------------------------------------------
8515 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8516 implicit real*8 (a-h,o-z)
8517 include 'DIMENSIONS'
8518 include 'COMMON.IOUNITS'
8519 include 'COMMON.CHAIN'
8520 include 'COMMON.DERIV'
8521 include 'COMMON.INTERACT'
8522 include 'COMMON.CONTACTS'
8523 include 'COMMON.TORSION'
8524 include 'COMMON.VAR'
8525 include 'COMMON.GEO'
8526 include 'COMMON.FFIELD'
8527 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8528 & auxvec1(2),auxmat1(2,2)
8530 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8532 C Parallel Antiparallel C
8538 C \ j|/k\| \ |/k\|l C
8543 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8545 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8546 C energy moment and not to the cluster cumulant.
8547 cd write (2,*) 'eello_graph4: wturn6',wturn6
8548 iti=itortyp(itype(i))
8549 itj=itortyp(itype(j))
8550 if (j.lt.nres-1) then
8551 itj1=itortyp(itype(j+1))
8555 itk=itortyp(itype(k))
8556 if (k.lt.nres-1) then
8557 itk1=itortyp(itype(k+1))
8561 itl=itortyp(itype(l))
8562 if (l.lt.nres-1) then
8563 itl1=itortyp(itype(l+1))
8567 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8568 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8569 cd & ' itl',itl,' itl1',itl1
8572 s1=dip(3,jj,i)*dip(3,kk,k)
8574 s1=dip(2,jj,j)*dip(2,kk,l)
8577 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8578 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8580 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8581 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8583 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8584 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8586 call transpose2(EUg(1,1,k),auxmat(1,1))
8587 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8588 vv(1)=pizda(1,1)-pizda(2,2)
8589 vv(2)=pizda(2,1)+pizda(1,2)
8590 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8591 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8593 eello6_graph4=-(s1+s2+s3+s4)
8595 eello6_graph4=-(s2+s3+s4)
8597 C Derivatives in gamma(i-1)
8601 s1=dipderg(2,jj,i)*dip(3,kk,k)
8603 s1=dipderg(4,jj,j)*dip(2,kk,l)
8606 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8608 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8609 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8611 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8612 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8614 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8615 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8616 cd write (2,*) 'turn6 derivatives'
8618 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8620 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8624 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8626 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8630 C Derivatives in gamma(k-1)
8633 s1=dip(3,jj,i)*dipderg(2,kk,k)
8635 s1=dip(2,jj,j)*dipderg(4,kk,l)
8638 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8639 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8641 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8642 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8644 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8645 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8647 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8648 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8649 vv(1)=pizda(1,1)-pizda(2,2)
8650 vv(2)=pizda(2,1)+pizda(1,2)
8651 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8652 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8654 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8656 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8660 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8662 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8665 C Derivatives in gamma(j-1) or gamma(l-1)
8666 if (l.eq.j+1 .and. l.gt.1) then
8667 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8668 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8669 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8670 vv(1)=pizda(1,1)-pizda(2,2)
8671 vv(2)=pizda(2,1)+pizda(1,2)
8672 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8673 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8674 else if (j.gt.1) then
8675 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8676 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8677 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8678 vv(1)=pizda(1,1)-pizda(2,2)
8679 vv(2)=pizda(2,1)+pizda(1,2)
8680 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8681 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8682 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8684 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8687 C Cartesian derivatives.
8694 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8696 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8700 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8702 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8706 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8708 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8710 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8711 & b1(1,itj1),auxvec(1))
8712 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8714 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8715 & b1(1,itl1),auxvec(1))
8716 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8718 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8720 vv(1)=pizda(1,1)-pizda(2,2)
8721 vv(2)=pizda(2,1)+pizda(1,2)
8722 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8724 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8726 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8729 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8732 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8735 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8737 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8739 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8743 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8745 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8748 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8750 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8758 c----------------------------------------------------------------------------
8759 double precision function eello_turn6(i,jj,kk)
8760 implicit real*8 (a-h,o-z)
8761 include 'DIMENSIONS'
8762 include 'COMMON.IOUNITS'
8763 include 'COMMON.CHAIN'
8764 include 'COMMON.DERIV'
8765 include 'COMMON.INTERACT'
8766 include 'COMMON.CONTACTS'
8767 include 'COMMON.TORSION'
8768 include 'COMMON.VAR'
8769 include 'COMMON.GEO'
8770 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8771 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8773 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8774 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8775 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8776 C the respective energy moment and not to the cluster cumulant.
8785 iti=itortyp(itype(i))
8786 itk=itortyp(itype(k))
8787 itk1=itortyp(itype(k+1))
8788 itl=itortyp(itype(l))
8789 itj=itortyp(itype(j))
8790 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8791 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
8792 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8797 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8799 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8803 derx_turn(lll,kkk,iii)=0.0d0
8810 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8812 cd write (2,*) 'eello6_5',eello6_5
8814 call transpose2(AEA(1,1,1),auxmat(1,1))
8815 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8816 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8817 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8819 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8820 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8821 s2 = scalar2(b1(1,itk),vtemp1(1))
8823 call transpose2(AEA(1,1,2),atemp(1,1))
8824 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8825 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8826 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8828 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8829 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8830 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8832 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8833 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8834 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8835 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8836 ss13 = scalar2(b1(1,itk),vtemp4(1))
8837 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8839 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8845 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8846 C Derivatives in gamma(i+2)
8850 call transpose2(AEA(1,1,1),auxmatd(1,1))
8851 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8852 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8853 call transpose2(AEAderg(1,1,2),atempd(1,1))
8854 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8855 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8857 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8858 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8859 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8865 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8866 C Derivatives in gamma(i+3)
8868 call transpose2(AEA(1,1,1),auxmatd(1,1))
8869 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8870 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8871 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8873 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8874 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8875 s2d = scalar2(b1(1,itk),vtemp1d(1))
8877 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8878 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8880 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8882 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8883 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8884 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8892 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8893 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8895 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8896 & -0.5d0*ekont*(s2d+s12d)
8898 C Derivatives in gamma(i+4)
8899 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8900 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8901 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8903 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8904 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8905 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8913 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8915 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8917 C Derivatives in gamma(i+5)
8919 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8920 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8921 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8923 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8924 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8925 s2d = scalar2(b1(1,itk),vtemp1d(1))
8927 call transpose2(AEA(1,1,2),atempd(1,1))
8928 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8929 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8931 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8932 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8934 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8935 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8936 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8944 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8945 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8947 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8948 & -0.5d0*ekont*(s2d+s12d)
8950 C Cartesian derivatives
8955 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8956 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8957 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8959 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8960 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8962 s2d = scalar2(b1(1,itk),vtemp1d(1))
8964 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8965 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8966 s8d = -(atempd(1,1)+atempd(2,2))*
8967 & scalar2(cc(1,1,itl),vtemp2(1))
8969 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8971 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8972 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8979 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8982 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8986 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8987 & - 0.5d0*(s8d+s12d)
8989 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8998 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9000 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9001 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9002 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9003 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9004 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9006 ss13d = scalar2(b1(1,itk),vtemp4d(1))
9007 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9008 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9012 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9013 cd & 16*eel_turn6_num
9015 if (j.lt.nres-1) then
9022 if (l.lt.nres-1) then
9030 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9031 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9032 cgrad ghalf=0.5d0*ggg1(ll)
9034 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9035 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9036 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9037 & +ekont*derx_turn(ll,2,1)
9038 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9039 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9040 & +ekont*derx_turn(ll,4,1)
9041 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9042 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9043 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9044 cgrad ghalf=0.5d0*ggg2(ll)
9046 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9047 & +ekont*derx_turn(ll,2,2)
9048 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9049 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9050 & +ekont*derx_turn(ll,4,2)
9051 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9052 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9053 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9058 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9063 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9069 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9074 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9078 cd write (2,*) iii,g_corr6_loc(iii)
9080 eello_turn6=ekont*eel_turn6
9081 cd write (2,*) 'ekont',ekont
9082 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9086 C-----------------------------------------------------------------------------
9087 double precision function scalar(u,v)
9088 !DIR$ INLINEALWAYS scalar
9090 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9093 double precision u(3),v(3)
9094 cd double precision sc
9102 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9105 crc-------------------------------------------------
9106 SUBROUTINE MATVEC2(A1,V1,V2)
9107 !DIR$ INLINEALWAYS MATVEC2
9109 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9111 implicit real*8 (a-h,o-z)
9112 include 'DIMENSIONS'
9113 DIMENSION A1(2,2),V1(2),V2(2)
9117 c 3 VI=VI+A1(I,K)*V1(K)
9121 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9122 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9127 C---------------------------------------
9128 SUBROUTINE MATMAT2(A1,A2,A3)
9130 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9132 implicit real*8 (a-h,o-z)
9133 include 'DIMENSIONS'
9134 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9135 c DIMENSION AI3(2,2)
9139 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9145 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9146 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9147 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9148 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9156 c-------------------------------------------------------------------------
9157 double precision function scalar2(u,v)
9158 !DIR$ INLINEALWAYS scalar2
9160 double precision u(2),v(2)
9163 scalar2=u(1)*v(1)+u(2)*v(2)
9167 C-----------------------------------------------------------------------------
9169 subroutine transpose2(a,at)
9170 !DIR$ INLINEALWAYS transpose2
9172 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9175 double precision a(2,2),at(2,2)
9182 c--------------------------------------------------------------------------
9183 subroutine transpose(n,a,at)
9186 double precision a(n,n),at(n,n)
9194 C---------------------------------------------------------------------------
9195 subroutine prodmat3(a1,a2,kk,transp,prod)
9196 !DIR$ INLINEALWAYS prodmat3
9198 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9202 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9204 crc double precision auxmat(2,2),prod_(2,2)
9207 crc call transpose2(kk(1,1),auxmat(1,1))
9208 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9209 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9211 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9212 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9213 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9214 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9215 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9216 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9217 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9218 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9221 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9222 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9224 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9225 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9226 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9227 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9228 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9229 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9230 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9231 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9234 c call transpose2(a2(1,1),a2t(1,1))
9237 crc print *,((prod_(i,j),i=1,2),j=1,2)
9238 crc print *,((prod(i,j),i=1,2),j=1,2)