1 subroutine etotal(energia)
2 implicit real*8 (a-h,o-z)
7 cMS$ATTRIBUTES C :: proc_proc
12 double precision weights_(n_ene)
14 include 'COMMON.SETUP'
15 include 'COMMON.IOUNITS'
16 double precision energia(0:n_ene)
17 include 'COMMON.LOCAL'
18 include 'COMMON.FFIELD'
19 include 'COMMON.DERIV'
20 include 'COMMON.INTERACT'
21 include 'COMMON.SBRIDGE'
22 include 'COMMON.CHAIN'
25 include 'COMMON.CONTROL'
26 include 'COMMON.TIME1'
28 c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
29 c & " nfgtasks",nfgtasks
30 if (nfgtasks.gt.1) then
36 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
37 if (fg_rank.eq.0) then
38 call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
39 c print *,"Processor",myrank," BROADCAST iorder"
40 C FG master sets up the WEIGHTS_ array which will be broadcast to the
41 C FG slaves as WEIGHTS array.
62 C FG Master broadcasts the WEIGHTS_ array
63 call MPI_Bcast(weights_(1),n_ene,
64 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
66 C FG slaves receive the WEIGHTS array
67 call MPI_Bcast(weights(1),n_ene,
68 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
90 time_Bcast=time_Bcast+MPI_Wtime()-time00
91 time_Bcastw=time_Bcastw+MPI_Wtime()-time00
92 c call chainbuild_cart
94 c print *,'Processor',myrank,' calling etotal ipot=',ipot
95 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
97 c if (modecalc.eq.12.or.modecalc.eq.14) then
98 c call int_from_cart1(.false.)
109 C Compute the side-chain and electrostatic interaction energy
111 goto (101,102,103,104,105,106) ipot
112 C Lennard-Jones potential.
113 101 call elj(evdw,evdw_p,evdw_m)
114 cd print '(a)','Exit ELJ'
116 C Lennard-Jones-Kihara potential (shifted).
117 102 call eljk(evdw,evdw_p,evdw_m)
119 C Berne-Pechukas potential (dilated LJ, angular dependence).
120 103 call ebp(evdw,evdw_p,evdw_m)
122 C Gay-Berne potential (shifted LJ, angular dependence).
123 104 call egb(evdw,evdw_p,evdw_m)
125 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
126 105 call egbv(evdw,evdw_p,evdw_m)
128 C Soft-sphere potential
129 106 call e_softsphere(evdw)
131 C Calculate electrostatic (H-bonding) energy of the main chain.
135 cmc Sep-06: egb takes care of dynamic ss bonds too
137 c if (dyn_ss) call dyn_set_nss
139 c print *,"Processor",myrank," computed USCSC"
150 time_vec=time_vec+MPI_Wtime()-time01
152 time_vec=time_vec+tcpu()-time01
155 c print *,"Processor",myrank," left VEC_AND_DERIV"
158 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
159 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
160 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
161 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
163 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
164 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
165 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
166 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
168 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
177 c write (iout,*) "Soft-spheer ELEC potential"
178 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
181 c print *,"Processor",myrank," computed UELEC"
183 C Calculate excluded-volume interaction energy between peptide groups
188 call escp(evdw2,evdw2_14)
194 c write (iout,*) "Soft-sphere SCP potential"
195 call escp_soft_sphere(evdw2,evdw2_14)
198 c Calculate the bond-stretching energy
202 C Calculate the disulfide-bridge and other energy and the contributions
203 C from other distance constraints.
204 cd print *,'Calling EHPB'
206 cd print *,'EHPB exitted succesfully.'
208 C Calculate the virtual-bond-angle energy.
210 if (wang.gt.0d0) then
215 c print *,"Processor",myrank," computed UB"
217 C Calculate the SC local energy.
220 c print *,"Processor",myrank," computed USC"
222 C Calculate the virtual-bond torsional energy.
224 cd print *,'nterm=',nterm
226 call etor(etors,edihcnstr)
231 c print *,"Processor",myrank," computed Utor"
233 C 6/23/01 Calculate double-torsional energy
235 if (wtor_d.gt.0) then
240 c print *,"Processor",myrank," computed Utord"
242 C 21/5/07 Calculate local sicdechain correlation energy
244 if (wsccor.gt.0.0d0) then
245 call eback_sc_corr(esccor)
249 c print *,"Processor",myrank," computed Usccorr"
251 C 12/1/95 Multi-body terms
255 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
256 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
257 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
258 cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
259 cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
266 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
267 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
268 cd write (iout,*) "multibody_hb ecorr",ecorr
270 c print *,"Processor",myrank," computed Ucorr"
272 C If performing constraint dynamics, call the constraint energy
273 C after the equilibration time
274 if(usampl.and.totT.gt.eq_time) then
283 time_enecalc=time_enecalc+MPI_Wtime()-time00
285 time_enecalc=time_enecalc+tcpu()-time00
288 c print *,"Processor",myrank," computed Uconstr"
301 energia(2)=evdw2-evdw2_14
318 energia(8)=eello_turn3
319 energia(9)=eello_turn4
326 energia(19)=edihcnstr
328 energia(20)=Uconst+Uconst_back
332 c print *," Processor",myrank," calls SUM_ENERGY"
333 call sum_energy(energia,.true.)
334 if (dyn_ss) call dyn_set_nss
335 c print *," Processor",myrank," left SUM_ENERGY"
338 time_sumene=time_sumene+MPI_Wtime()-time00
340 time_sumene=time_sumene+tcpu()-time00
345 c-------------------------------------------------------------------------------
346 subroutine sum_energy(energia,reduce)
347 implicit real*8 (a-h,o-z)
352 cMS$ATTRIBUTES C :: proc_proc
358 include 'COMMON.SETUP'
359 include 'COMMON.IOUNITS'
360 double precision energia(0:n_ene),enebuff(0:n_ene+1)
361 include 'COMMON.FFIELD'
362 include 'COMMON.DERIV'
363 include 'COMMON.INTERACT'
364 include 'COMMON.SBRIDGE'
365 include 'COMMON.CHAIN'
367 include 'COMMON.CONTROL'
368 include 'COMMON.TIME1'
371 if (nfgtasks.gt.1 .and. reduce) then
373 write (iout,*) "energies before REDUCE"
374 call enerprint(energia)
378 enebuff(i)=energia(i)
381 call MPI_Barrier(FG_COMM,IERR)
382 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
384 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
385 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
387 write (iout,*) "energies after REDUCE"
388 call enerprint(energia)
391 time_Reduce=time_Reduce+MPI_Wtime()-time00
393 if (fg_rank.eq.0) then
396 evdw=energia(22)+wsct*energia(23)
401 evdw2=energia(2)+energia(18)
417 eello_turn3=energia(8)
418 eello_turn4=energia(9)
425 edihcnstr=energia(19)
430 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
431 & +wang*ebe+wtor*etors+wscloc*escloc
432 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
433 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
434 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
435 & +wbond*estr+Uconst+wsccor*esccor
437 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
438 & +wang*ebe+wtor*etors+wscloc*escloc
439 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
440 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
441 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
442 & +wbond*estr+Uconst+wsccor*esccor
448 if (isnan(etot).ne.0) energia(0)=1.0d+99
450 if (isnan(etot)) energia(0)=1.0d+99
455 idumm=proc_proc(etot,i)
457 call proc_proc(etot,i)
459 if(i.eq.1)energia(0)=1.0d+99
466 c-------------------------------------------------------------------------------
467 subroutine sum_gradient
468 implicit real*8 (a-h,o-z)
473 cMS$ATTRIBUTES C :: proc_proc
479 double precision gradbufc(3,maxres),gradbufx(3,maxres),
480 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
481 include 'COMMON.SETUP'
482 include 'COMMON.IOUNITS'
483 include 'COMMON.FFIELD'
484 include 'COMMON.DERIV'
485 include 'COMMON.INTERACT'
486 include 'COMMON.SBRIDGE'
487 include 'COMMON.CHAIN'
489 include 'COMMON.CONTROL'
490 include 'COMMON.TIME1'
491 include 'COMMON.MAXGRAD'
492 include 'COMMON.SCCOR'
501 write (iout,*) "sum_gradient gvdwc, gvdwx"
503 write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
504 & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
505 & (gvdwcT(j,i),j=1,3)
510 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
511 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
512 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
515 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
516 C in virtual-bond-vector coordinates
519 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
521 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
522 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
524 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
526 c write (iout,'(i5,3f10.5,2x,f10.5)')
527 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
529 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
531 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
532 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
541 gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
542 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
543 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
544 & wel_loc*gel_loc_long(j,i)+
545 & wcorr*gradcorr_long(j,i)+
546 & wcorr5*gradcorr5_long(j,i)+
547 & wcorr6*gradcorr6_long(j,i)+
548 & wturn6*gcorr6_turn_long(j,i)+
555 gradbufc(j,i)=wsc*gvdwc(j,i)+
556 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
557 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
558 & wel_loc*gel_loc_long(j,i)+
559 & wcorr*gradcorr_long(j,i)+
560 & wcorr5*gradcorr5_long(j,i)+
561 & wcorr6*gradcorr6_long(j,i)+
562 & wturn6*gcorr6_turn_long(j,i)+
570 gradbufc(j,i)=wsc*gvdwc(j,i)+
571 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
572 & welec*gelc_long(j,i)+
574 & wel_loc*gel_loc_long(j,i)+
575 & wcorr*gradcorr_long(j,i)+
576 & wcorr5*gradcorr5_long(j,i)+
577 & wcorr6*gradcorr6_long(j,i)+
578 & wturn6*gcorr6_turn_long(j,i)+
584 if (nfgtasks.gt.1) then
587 write (iout,*) "gradbufc before allreduce"
589 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
595 gradbufc_sum(j,i)=gradbufc(j,i)
598 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
599 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
600 c time_reduce=time_reduce+MPI_Wtime()-time00
602 c write (iout,*) "gradbufc_sum after allreduce"
604 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
609 c time_allreduce=time_allreduce+MPI_Wtime()-time00
617 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
618 write (iout,*) (i," jgrad_start",jgrad_start(i),
619 & " jgrad_end ",jgrad_end(i),
620 & i=igrad_start,igrad_end)
623 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
624 c do not parallelize this part.
626 c do i=igrad_start,igrad_end
627 c do j=jgrad_start(i),jgrad_end(i)
629 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
634 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
638 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
642 write (iout,*) "gradbufc after summing"
644 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
651 write (iout,*) "gradbufc"
653 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
659 gradbufc_sum(j,i)=gradbufc(j,i)
664 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
668 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
673 c gradbufc(k,i)=0.0d0
677 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
682 write (iout,*) "gradbufc after summing"
684 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
692 gradbufc(k,nres)=0.0d0
697 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
698 & wel_loc*gel_loc(j,i)+
699 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
700 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
701 & wel_loc*gel_loc_long(j,i)+
702 & wcorr*gradcorr_long(j,i)+
703 & wcorr5*gradcorr5_long(j,i)+
704 & wcorr6*gradcorr6_long(j,i)+
705 & wturn6*gcorr6_turn_long(j,i))+
707 & wcorr*gradcorr(j,i)+
708 & wturn3*gcorr3_turn(j,i)+
709 & wturn4*gcorr4_turn(j,i)+
710 & wcorr5*gradcorr5(j,i)+
711 & wcorr6*gradcorr6(j,i)+
712 & wturn6*gcorr6_turn(j,i)+
713 & wsccor*gsccorc(j,i)
714 & +wscloc*gscloc(j,i)
716 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
717 & wel_loc*gel_loc(j,i)+
718 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
719 & welec*gelc_long(j,i)+
720 & wel_loc*gel_loc_long(j,i)+
721 & wcorr*gcorr_long(j,i)+
722 & wcorr5*gradcorr5_long(j,i)+
723 & wcorr6*gradcorr6_long(j,i)+
724 & wturn6*gcorr6_turn_long(j,i))+
726 & wcorr*gradcorr(j,i)+
727 & wturn3*gcorr3_turn(j,i)+
728 & wturn4*gcorr4_turn(j,i)+
729 & wcorr5*gradcorr5(j,i)+
730 & wcorr6*gradcorr6(j,i)+
731 & wturn6*gcorr6_turn(j,i)+
732 & wsccor*gsccorc(j,i)
733 & +wscloc*gscloc(j,i)
736 gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
737 & wscp*gradx_scp(j,i)+
739 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
740 & wsccor*gsccorx(j,i)
741 & +wscloc*gsclocx(j,i)
743 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
745 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
746 & wsccor*gsccorx(j,i)
747 & +wscloc*gsclocx(j,i)
752 write (iout,*) "gloc before adding corr"
754 write (iout,*) i,gloc(i,icg)
758 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
759 & +wcorr5*g_corr5_loc(i)
760 & +wcorr6*g_corr6_loc(i)
761 & +wturn4*gel_loc_turn4(i)
762 & +wturn3*gel_loc_turn3(i)
763 & +wturn6*gel_loc_turn6(i)
764 & +wel_loc*gel_loc_loc(i)
767 write (iout,*) "gloc after adding corr"
769 write (iout,*) i,gloc(i,icg)
773 if (nfgtasks.gt.1) then
776 gradbufc(j,i)=gradc(j,i,icg)
777 gradbufx(j,i)=gradx(j,i,icg)
781 glocbuf(i)=gloc(i,icg)
784 write (iout,*) "gloc_sc before reduce"
787 write (iout,*) i,j,gloc_sc(j,i,icg)
793 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
797 call MPI_Barrier(FG_COMM,IERR)
798 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
800 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
801 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
802 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
803 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
804 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
805 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
806 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
807 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
808 time_reduce=time_reduce+MPI_Wtime()-time00
810 write (iout,*) "gloc_sc after reduce"
813 write (iout,*) i,j,gloc_sc(j,i,icg)
818 write (iout,*) "gloc after reduce"
820 write (iout,*) i,gloc(i,icg)
825 if (gnorm_check) then
827 c Compute the maximum elements of the gradient
837 gcorr3_turn_max=0.0d0
838 gcorr4_turn_max=0.0d0
841 gcorr6_turn_max=0.0d0
851 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
852 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
854 gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
855 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
857 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
858 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
859 & gvdwc_scp_max=gvdwc_scp_norm
860 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
861 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
862 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
863 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
864 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
865 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
866 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
867 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
868 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
869 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
870 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
871 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
872 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
874 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
875 & gcorr3_turn_max=gcorr3_turn_norm
876 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
878 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
879 & gcorr4_turn_max=gcorr4_turn_norm
880 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
881 if (gradcorr5_norm.gt.gradcorr5_max)
882 & gradcorr5_max=gradcorr5_norm
883 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
884 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
885 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
887 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
888 & gcorr6_turn_max=gcorr6_turn_norm
889 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
890 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
891 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
892 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
893 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
894 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
896 gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
897 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
899 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
900 if (gradx_scp_norm.gt.gradx_scp_max)
901 & gradx_scp_max=gradx_scp_norm
902 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
903 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
904 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
905 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
906 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
907 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
908 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
909 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
913 open(istat,file=statname,position="append")
915 open(istat,file=statname,access="append")
917 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
918 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
919 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
920 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
921 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
922 & gsccorx_max,gsclocx_max
924 if (gvdwc_max.gt.1.0d4) then
925 write (iout,*) "gvdwc gvdwx gradb gradbx"
927 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
928 & gradb(j,i),gradbx(j,i),j=1,3)
930 call pdbout(0.0d0,'cipiszcze',iout)
936 write (iout,*) "gradc gradx gloc"
938 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
939 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
944 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
946 time_sumgradient=time_sumgradient+tcpu()-time01
951 c-------------------------------------------------------------------------------
952 subroutine rescale_weights(t_bath)
953 implicit real*8 (a-h,o-z)
955 include 'COMMON.IOUNITS'
956 include 'COMMON.FFIELD'
957 include 'COMMON.SBRIDGE'
958 double precision kfac /2.4d0/
959 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
961 c facT=2*temp0/(t_bath+temp0)
962 if (rescale_mode.eq.0) then
968 else if (rescale_mode.eq.1) then
969 facT=kfac/(kfac-1.0d0+t_bath/temp0)
970 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
971 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
972 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
973 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
974 else if (rescale_mode.eq.2) then
980 facT=licznik/dlog(dexp(x)+dexp(-x))
981 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
982 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
983 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
984 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
986 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
987 write (*,*) "Wrong RESCALE_MODE",rescale_mode
989 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
993 welec=weights(3)*fact
994 wcorr=weights(4)*fact3
995 wcorr5=weights(5)*fact4
996 wcorr6=weights(6)*fact5
997 wel_loc=weights(7)*fact2
998 wturn3=weights(8)*fact2
999 wturn4=weights(9)*fact3
1000 wturn6=weights(10)*fact5
1001 wtor=weights(13)*fact
1002 wtor_d=weights(14)*fact2
1003 wsccor=weights(21)*fact
1006 wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1010 C------------------------------------------------------------------------
1011 subroutine enerprint(energia)
1012 implicit real*8 (a-h,o-z)
1013 include 'DIMENSIONS'
1014 include 'COMMON.IOUNITS'
1015 include 'COMMON.FFIELD'
1016 include 'COMMON.SBRIDGE'
1018 double precision energia(0:n_ene)
1021 evdw=energia(22)+wsct*energia(23)
1027 evdw2=energia(2)+energia(18)
1039 eello_turn3=energia(8)
1040 eello_turn4=energia(9)
1041 eello_turn6=energia(10)
1047 edihcnstr=energia(19)
1052 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1053 & estr,wbond,ebe,wang,
1054 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1056 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1057 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1058 & edihcnstr,ebr*nss,
1060 10 format (/'Virtual-chain energies:'//
1061 & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
1062 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
1063 & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
1064 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
1065 & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
1066 & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
1067 & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
1068 & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
1069 & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
1070 & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
1071 & ' (SS bridges & dist. cnstr.)'/
1072 & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1073 & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1074 & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1075 & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
1076 & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
1077 & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
1078 & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
1079 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
1080 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1081 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1082 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1083 & 'ETOT= ',1pE16.6,' (total)')
1085 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1086 & estr,wbond,ebe,wang,
1087 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1089 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1090 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1091 & ebr*nss,Uconst,etot
1092 10 format (/'Virtual-chain energies:'//
1093 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1094 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1095 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1096 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1097 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1098 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1099 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1100 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1101 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1102 & ' (SS bridges & dist. cnstr.)'/
1103 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1104 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1105 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1106 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1107 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1108 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1109 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1110 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1111 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1112 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1113 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1114 & 'ETOT= ',1pE16.6,' (total)')
1118 C-----------------------------------------------------------------------
1119 subroutine elj(evdw,evdw_p,evdw_m)
1121 C This subroutine calculates the interaction energy of nonbonded side chains
1122 C assuming the LJ potential of interaction.
1124 implicit real*8 (a-h,o-z)
1125 include 'DIMENSIONS'
1126 parameter (accur=1.0d-10)
1127 include 'COMMON.GEO'
1128 include 'COMMON.VAR'
1129 include 'COMMON.LOCAL'
1130 include 'COMMON.CHAIN'
1131 include 'COMMON.DERIV'
1132 include 'COMMON.INTERACT'
1133 include 'COMMON.TORSION'
1134 include 'COMMON.SBRIDGE'
1135 include 'COMMON.NAMES'
1136 include 'COMMON.IOUNITS'
1137 include 'COMMON.CONTACTS'
1139 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1141 do i=iatsc_s,iatsc_e
1150 C Calculate SC interaction energy.
1152 do iint=1,nint_gr(i)
1153 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1154 cd & 'iend=',iend(i,iint)
1155 do j=istart(i,iint),iend(i,iint)
1160 C Change 12/1/95 to calculate four-body interactions
1161 rij=xj*xj+yj*yj+zj*zj
1163 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1164 eps0ij=eps(itypi,itypj)
1166 e1=fac*fac*aa(itypi,itypj)
1167 e2=fac*bb(itypi,itypj)
1169 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1170 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1171 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1172 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1173 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1174 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1176 if (bb(itypi,itypj).gt.0) then
1177 evdw_p=evdw_p+evdwij
1179 evdw_m=evdw_m+evdwij
1185 C Calculate the components of the gradient in DC and X
1187 fac=-rrij*(e1+evdwij)
1192 if (bb(itypi,itypj).gt.0.0d0) then
1194 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1195 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1196 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1197 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1201 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1202 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1203 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1204 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1209 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1210 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1211 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1212 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1217 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1221 C 12/1/95, revised on 5/20/97
1223 C Calculate the contact function. The ith column of the array JCONT will
1224 C contain the numbers of atoms that make contacts with the atom I (of numbers
1225 C greater than I). The arrays FACONT and GACONT will contain the values of
1226 C the contact function and its derivative.
1228 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1229 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1230 C Uncomment next line, if the correlation interactions are contact function only
1231 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1233 sigij=sigma(itypi,itypj)
1234 r0ij=rs0(itypi,itypj)
1236 C Check whether the SC's are not too far to make a contact.
1239 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1240 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1242 if (fcont.gt.0.0D0) then
1243 C If the SC-SC distance if close to sigma, apply spline.
1244 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1245 cAdam & fcont1,fprimcont1)
1246 cAdam fcont1=1.0d0-fcont1
1247 cAdam if (fcont1.gt.0.0d0) then
1248 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1249 cAdam fcont=fcont*fcont1
1251 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1252 cga eps0ij=1.0d0/dsqrt(eps0ij)
1254 cga gg(k)=gg(k)*eps0ij
1256 cga eps0ij=-evdwij*eps0ij
1257 C Uncomment for AL's type of SC correlation interactions.
1258 cadam eps0ij=-evdwij
1259 num_conti=num_conti+1
1260 jcont(num_conti,i)=j
1261 facont(num_conti,i)=fcont*eps0ij
1262 fprimcont=eps0ij*fprimcont/rij
1264 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1265 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1266 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1267 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1268 gacont(1,num_conti,i)=-fprimcont*xj
1269 gacont(2,num_conti,i)=-fprimcont*yj
1270 gacont(3,num_conti,i)=-fprimcont*zj
1271 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1272 cd write (iout,'(2i3,3f10.5)')
1273 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1279 num_cont(i)=num_conti
1283 gvdwc(j,i)=expon*gvdwc(j,i)
1284 gvdwx(j,i)=expon*gvdwx(j,i)
1287 C******************************************************************************
1291 C To save time, the factor of EXPON has been extracted from ALL components
1292 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1295 C******************************************************************************
1298 C-----------------------------------------------------------------------------
1299 subroutine eljk(evdw,evdw_p,evdw_m)
1301 C This subroutine calculates the interaction energy of nonbonded side chains
1302 C assuming the LJK potential of interaction.
1304 implicit real*8 (a-h,o-z)
1305 include 'DIMENSIONS'
1306 include 'COMMON.GEO'
1307 include 'COMMON.VAR'
1308 include 'COMMON.LOCAL'
1309 include 'COMMON.CHAIN'
1310 include 'COMMON.DERIV'
1311 include 'COMMON.INTERACT'
1312 include 'COMMON.IOUNITS'
1313 include 'COMMON.NAMES'
1316 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1318 do i=iatsc_s,iatsc_e
1325 C Calculate SC interaction energy.
1327 do iint=1,nint_gr(i)
1328 do j=istart(i,iint),iend(i,iint)
1333 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1334 fac_augm=rrij**expon
1335 e_augm=augm(itypi,itypj)*fac_augm
1336 r_inv_ij=dsqrt(rrij)
1338 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1339 fac=r_shift_inv**expon
1340 e1=fac*fac*aa(itypi,itypj)
1341 e2=fac*bb(itypi,itypj)
1343 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1344 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1345 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1346 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1347 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1348 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1349 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1351 if (bb(itypi,itypj).gt.0) then
1352 evdw_p=evdw_p+evdwij
1354 evdw_m=evdw_m+evdwij
1360 C Calculate the components of the gradient in DC and X
1362 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1367 if (bb(itypi,itypj).gt.0.0d0) then
1369 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1370 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1371 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1372 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1376 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1377 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1378 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1379 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1384 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1385 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1386 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1387 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1392 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1400 gvdwc(j,i)=expon*gvdwc(j,i)
1401 gvdwx(j,i)=expon*gvdwx(j,i)
1406 C-----------------------------------------------------------------------------
1407 subroutine ebp(evdw,evdw_p,evdw_m)
1409 C This subroutine calculates the interaction energy of nonbonded side chains
1410 C assuming the Berne-Pechukas potential of interaction.
1412 implicit real*8 (a-h,o-z)
1413 include 'DIMENSIONS'
1414 include 'COMMON.GEO'
1415 include 'COMMON.VAR'
1416 include 'COMMON.LOCAL'
1417 include 'COMMON.CHAIN'
1418 include 'COMMON.DERIV'
1419 include 'COMMON.NAMES'
1420 include 'COMMON.INTERACT'
1421 include 'COMMON.IOUNITS'
1422 include 'COMMON.CALC'
1423 common /srutu/ icall
1424 c double precision rrsave(maxdim)
1427 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1429 c if (icall.eq.0) then
1435 do i=iatsc_s,iatsc_e
1441 dxi=dc_norm(1,nres+i)
1442 dyi=dc_norm(2,nres+i)
1443 dzi=dc_norm(3,nres+i)
1444 c dsci_inv=dsc_inv(itypi)
1445 dsci_inv=vbld_inv(i+nres)
1447 C Calculate SC interaction energy.
1449 do iint=1,nint_gr(i)
1450 do j=istart(i,iint),iend(i,iint)
1453 c dscj_inv=dsc_inv(itypj)
1454 dscj_inv=vbld_inv(j+nres)
1455 chi1=chi(itypi,itypj)
1456 chi2=chi(itypj,itypi)
1463 alf12=0.5D0*(alf1+alf2)
1464 C For diagnostics only!!!
1477 dxj=dc_norm(1,nres+j)
1478 dyj=dc_norm(2,nres+j)
1479 dzj=dc_norm(3,nres+j)
1480 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1481 cd if (icall.eq.0) then
1487 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1489 C Calculate whole angle-dependent part of epsilon and contributions
1490 C to its derivatives
1491 fac=(rrij*sigsq)**expon2
1492 e1=fac*fac*aa(itypi,itypj)
1493 e2=fac*bb(itypi,itypj)
1494 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1495 eps2der=evdwij*eps3rt
1496 eps3der=evdwij*eps2rt
1497 evdwij=evdwij*eps2rt*eps3rt
1499 if (bb(itypi,itypj).gt.0) then
1500 evdw_p=evdw_p+evdwij
1502 evdw_m=evdw_m+evdwij
1508 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1509 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1510 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1511 cd & restyp(itypi),i,restyp(itypj),j,
1512 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1513 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1514 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1517 C Calculate gradient components.
1518 e1=e1*eps1*eps2rt**2*eps3rt**2
1519 fac=-expon*(e1+evdwij)
1522 C Calculate radial part of the gradient
1526 C Calculate the angular part of the gradient and sum add the contributions
1527 C to the appropriate components of the Cartesian gradient.
1529 if (bb(itypi,itypj).gt.0) then
1543 C-----------------------------------------------------------------------------
1544 subroutine egb(evdw,evdw_p,evdw_m)
1546 C This subroutine calculates the interaction energy of nonbonded side chains
1547 C assuming the Gay-Berne potential of interaction.
1549 implicit real*8 (a-h,o-z)
1550 include 'DIMENSIONS'
1551 include 'COMMON.GEO'
1552 include 'COMMON.VAR'
1553 include 'COMMON.LOCAL'
1554 include 'COMMON.CHAIN'
1555 include 'COMMON.DERIV'
1556 include 'COMMON.NAMES'
1557 include 'COMMON.INTERACT'
1558 include 'COMMON.IOUNITS'
1559 include 'COMMON.CALC'
1560 include 'COMMON.CONTROL'
1561 include 'COMMON.SBRIDGE'
1564 ccccc energy_dec=.false.
1565 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1570 c if (icall.eq.0) lprn=.false.
1572 do i=iatsc_s,iatsc_e
1578 dxi=dc_norm(1,nres+i)
1579 dyi=dc_norm(2,nres+i)
1580 dzi=dc_norm(3,nres+i)
1581 c dsci_inv=dsc_inv(itypi)
1582 dsci_inv=vbld_inv(i+nres)
1583 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1584 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1586 C Calculate SC interaction energy.
1588 do iint=1,nint_gr(i)
1589 do j=istart(i,iint),iend(i,iint)
1590 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1591 call dyn_ssbond_ene(i,j,evdwij)
1593 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
1594 & 'evdw',i,j,evdwij,' ss'
1598 c dscj_inv=dsc_inv(itypj)
1599 dscj_inv=vbld_inv(j+nres)
1600 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1601 c & 1.0d0/vbld(j+nres)
1602 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1603 sig0ij=sigma(itypi,itypj)
1604 chi1=chi(itypi,itypj)
1605 chi2=chi(itypj,itypi)
1612 alf12=0.5D0*(alf1+alf2)
1613 C For diagnostics only!!!
1626 dxj=dc_norm(1,nres+j)
1627 dyj=dc_norm(2,nres+j)
1628 dzj=dc_norm(3,nres+j)
1629 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1630 c write (iout,*) "j",j," dc_norm",
1631 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1632 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1634 C Calculate angle-dependent terms of energy and contributions to their
1638 sig=sig0ij*dsqrt(sigsq)
1639 rij_shift=1.0D0/rij-sig+sig0ij
1640 c for diagnostics; uncomment
1641 c rij_shift=1.2*sig0ij
1642 C I hate to put IF's in the loops, but here don't have another choice!!!!
1643 if (rij_shift.le.0.0D0) then
1645 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1646 cd & restyp(itypi),i,restyp(itypj),j,
1647 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1651 c---------------------------------------------------------------
1652 rij_shift=1.0D0/rij_shift
1653 fac=rij_shift**expon
1654 e1=fac*fac*aa(itypi,itypj)
1655 e2=fac*bb(itypi,itypj)
1656 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1657 eps2der=evdwij*eps3rt
1658 eps3der=evdwij*eps2rt
1659 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1660 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1661 evdwij=evdwij*eps2rt*eps3rt
1663 if (bb(itypi,itypj).gt.0) then
1664 evdw_p=evdw_p+evdwij
1666 evdw_m=evdw_m+evdwij
1672 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1673 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1674 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1675 & restyp(itypi),i,restyp(itypj),j,
1676 & epsi,sigm,chi1,chi2,chip1,chip2,
1677 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1678 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1682 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1685 C Calculate gradient components.
1686 e1=e1*eps1*eps2rt**2*eps3rt**2
1687 fac=-expon*(e1+evdwij)*rij_shift
1691 C Calculate the radial part of the gradient
1695 C Calculate angular part of the gradient.
1697 if (bb(itypi,itypj).gt.0) then
1709 c write (iout,*) "Number of loop steps in EGB:",ind
1710 cccc energy_dec=.false.
1713 C-----------------------------------------------------------------------------
1714 subroutine egbv(evdw,evdw_p,evdw_m)
1716 C This subroutine calculates the interaction energy of nonbonded side chains
1717 C assuming the Gay-Berne-Vorobjev potential of interaction.
1719 implicit real*8 (a-h,o-z)
1720 include 'DIMENSIONS'
1721 include 'COMMON.GEO'
1722 include 'COMMON.VAR'
1723 include 'COMMON.LOCAL'
1724 include 'COMMON.CHAIN'
1725 include 'COMMON.DERIV'
1726 include 'COMMON.NAMES'
1727 include 'COMMON.INTERACT'
1728 include 'COMMON.IOUNITS'
1729 include 'COMMON.CALC'
1730 common /srutu/ icall
1733 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1736 c if (icall.eq.0) lprn=.true.
1738 do i=iatsc_s,iatsc_e
1744 dxi=dc_norm(1,nres+i)
1745 dyi=dc_norm(2,nres+i)
1746 dzi=dc_norm(3,nres+i)
1747 c dsci_inv=dsc_inv(itypi)
1748 dsci_inv=vbld_inv(i+nres)
1750 C Calculate SC interaction energy.
1752 do iint=1,nint_gr(i)
1753 do j=istart(i,iint),iend(i,iint)
1756 c dscj_inv=dsc_inv(itypj)
1757 dscj_inv=vbld_inv(j+nres)
1758 sig0ij=sigma(itypi,itypj)
1759 r0ij=r0(itypi,itypj)
1760 chi1=chi(itypi,itypj)
1761 chi2=chi(itypj,itypi)
1768 alf12=0.5D0*(alf1+alf2)
1769 C For diagnostics only!!!
1782 dxj=dc_norm(1,nres+j)
1783 dyj=dc_norm(2,nres+j)
1784 dzj=dc_norm(3,nres+j)
1785 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1787 C Calculate angle-dependent terms of energy and contributions to their
1791 sig=sig0ij*dsqrt(sigsq)
1792 rij_shift=1.0D0/rij-sig+r0ij
1793 C I hate to put IF's in the loops, but here don't have another choice!!!!
1794 if (rij_shift.le.0.0D0) then
1799 c---------------------------------------------------------------
1800 rij_shift=1.0D0/rij_shift
1801 fac=rij_shift**expon
1802 e1=fac*fac*aa(itypi,itypj)
1803 e2=fac*bb(itypi,itypj)
1804 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1805 eps2der=evdwij*eps3rt
1806 eps3der=evdwij*eps2rt
1807 fac_augm=rrij**expon
1808 e_augm=augm(itypi,itypj)*fac_augm
1809 evdwij=evdwij*eps2rt*eps3rt
1811 if (bb(itypi,itypj).gt.0) then
1812 evdw_p=evdw_p+evdwij+e_augm
1814 evdw_m=evdw_m+evdwij+e_augm
1817 evdw=evdw+evdwij+e_augm
1820 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1821 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1822 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1823 & restyp(itypi),i,restyp(itypj),j,
1824 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1825 & chi1,chi2,chip1,chip2,
1826 & eps1,eps2rt**2,eps3rt**2,
1827 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1830 C Calculate gradient components.
1831 e1=e1*eps1*eps2rt**2*eps3rt**2
1832 fac=-expon*(e1+evdwij)*rij_shift
1834 fac=rij*fac-2*expon*rrij*e_augm
1835 C Calculate the radial part of the gradient
1839 C Calculate angular part of the gradient.
1841 if (bb(itypi,itypj).gt.0) then
1853 C-----------------------------------------------------------------------------
1854 subroutine sc_angular
1855 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1856 C om12. Called by ebp, egb, and egbv.
1858 include 'COMMON.CALC'
1859 include 'COMMON.IOUNITS'
1863 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1864 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1865 om12=dxi*dxj+dyi*dyj+dzi*dzj
1867 C Calculate eps1(om12) and its derivative in om12
1868 faceps1=1.0D0-om12*chiom12
1869 faceps1_inv=1.0D0/faceps1
1870 eps1=dsqrt(faceps1_inv)
1871 C Following variable is eps1*deps1/dom12
1872 eps1_om12=faceps1_inv*chiom12
1877 c write (iout,*) "om12",om12," eps1",eps1
1878 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1883 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1884 sigsq=1.0D0-facsig*faceps1_inv
1885 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1886 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1887 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1893 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1894 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1896 C Calculate eps2 and its derivatives in om1, om2, and om12.
1899 chipom12=chip12*om12
1900 facp=1.0D0-om12*chipom12
1902 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1903 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1904 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1905 C Following variable is the square root of eps2
1906 eps2rt=1.0D0-facp1*facp_inv
1907 C Following three variables are the derivatives of the square root of eps
1908 C in om1, om2, and om12.
1909 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1910 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1911 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1912 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1913 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1914 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1915 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1916 c & " eps2rt_om12",eps2rt_om12
1917 C Calculate whole angle-dependent part of epsilon and contributions
1918 C to its derivatives
1922 C----------------------------------------------------------------------------
1923 subroutine sc_grad_T
1924 implicit real*8 (a-h,o-z)
1925 include 'DIMENSIONS'
1926 include 'COMMON.CHAIN'
1927 include 'COMMON.DERIV'
1928 include 'COMMON.CALC'
1929 include 'COMMON.IOUNITS'
1930 double precision dcosom1(3),dcosom2(3)
1931 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1932 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1933 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1934 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1938 c eom12=evdwij*eps1_om12
1940 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1941 c & " sigder",sigder
1942 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1943 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1945 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1946 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1949 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1951 c write (iout,*) "gg",(gg(k),k=1,3)
1953 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1954 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1955 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1956 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1957 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1958 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1959 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1960 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1961 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1962 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1965 C Calculate the components of the gradient in DC and X
1969 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1973 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
1974 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
1979 C----------------------------------------------------------------------------
1981 implicit real*8 (a-h,o-z)
1982 include 'DIMENSIONS'
1983 include 'COMMON.CHAIN'
1984 include 'COMMON.DERIV'
1985 include 'COMMON.CALC'
1986 include 'COMMON.IOUNITS'
1987 double precision dcosom1(3),dcosom2(3)
1988 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1989 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1990 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1991 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1995 c eom12=evdwij*eps1_om12
1997 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1998 c & " sigder",sigder
1999 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
2000 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2002 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2003 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2006 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2008 c write (iout,*) "gg",(gg(k),k=1,3)
2010 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2011 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2012 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2013 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2014 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2015 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2016 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2017 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2018 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2019 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2022 C Calculate the components of the gradient in DC and X
2026 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2030 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2031 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2035 C-----------------------------------------------------------------------
2036 subroutine e_softsphere(evdw)
2038 C This subroutine calculates the interaction energy of nonbonded side chains
2039 C assuming the LJ potential of interaction.
2041 implicit real*8 (a-h,o-z)
2042 include 'DIMENSIONS'
2043 parameter (accur=1.0d-10)
2044 include 'COMMON.GEO'
2045 include 'COMMON.VAR'
2046 include 'COMMON.LOCAL'
2047 include 'COMMON.CHAIN'
2048 include 'COMMON.DERIV'
2049 include 'COMMON.INTERACT'
2050 include 'COMMON.TORSION'
2051 include 'COMMON.SBRIDGE'
2052 include 'COMMON.NAMES'
2053 include 'COMMON.IOUNITS'
2054 include 'COMMON.CONTACTS'
2056 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2058 do i=iatsc_s,iatsc_e
2065 C Calculate SC interaction energy.
2067 do iint=1,nint_gr(i)
2068 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2069 cd & 'iend=',iend(i,iint)
2070 do j=istart(i,iint),iend(i,iint)
2075 rij=xj*xj+yj*yj+zj*zj
2076 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2077 r0ij=r0(itypi,itypj)
2079 c print *,i,j,r0ij,dsqrt(rij)
2080 if (rij.lt.r0ijsq) then
2081 evdwij=0.25d0*(rij-r0ijsq)**2
2089 C Calculate the components of the gradient in DC and X
2095 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2096 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2097 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2098 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2102 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2110 C--------------------------------------------------------------------------
2111 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2114 C Soft-sphere potential of p-p interaction
2116 implicit real*8 (a-h,o-z)
2117 include 'DIMENSIONS'
2118 include 'COMMON.CONTROL'
2119 include 'COMMON.IOUNITS'
2120 include 'COMMON.GEO'
2121 include 'COMMON.VAR'
2122 include 'COMMON.LOCAL'
2123 include 'COMMON.CHAIN'
2124 include 'COMMON.DERIV'
2125 include 'COMMON.INTERACT'
2126 include 'COMMON.CONTACTS'
2127 include 'COMMON.TORSION'
2128 include 'COMMON.VECTORS'
2129 include 'COMMON.FFIELD'
2131 cd write(iout,*) 'In EELEC_soft_sphere'
2138 do i=iatel_s,iatel_e
2142 xmedi=c(1,i)+0.5d0*dxi
2143 ymedi=c(2,i)+0.5d0*dyi
2144 zmedi=c(3,i)+0.5d0*dzi
2146 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2147 do j=ielstart(i),ielend(i)
2151 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2152 r0ij=rpp(iteli,itelj)
2157 xj=c(1,j)+0.5D0*dxj-xmedi
2158 yj=c(2,j)+0.5D0*dyj-ymedi
2159 zj=c(3,j)+0.5D0*dzj-zmedi
2160 rij=xj*xj+yj*yj+zj*zj
2161 if (rij.lt.r0ijsq) then
2162 evdw1ij=0.25d0*(rij-r0ijsq)**2
2170 C Calculate contributions to the Cartesian gradient.
2176 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2177 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2180 * Loop over residues i+1 thru j-1.
2184 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2189 cgrad do i=nnt,nct-1
2191 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2193 cgrad do j=i+1,nct-1
2195 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2201 c------------------------------------------------------------------------------
2202 subroutine vec_and_deriv
2203 implicit real*8 (a-h,o-z)
2204 include 'DIMENSIONS'
2208 include 'COMMON.IOUNITS'
2209 include 'COMMON.GEO'
2210 include 'COMMON.VAR'
2211 include 'COMMON.LOCAL'
2212 include 'COMMON.CHAIN'
2213 include 'COMMON.VECTORS'
2214 include 'COMMON.SETUP'
2215 include 'COMMON.TIME1'
2216 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2217 C Compute the local reference systems. For reference system (i), the
2218 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2219 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2221 do i=ivec_start,ivec_end
2225 if (i.eq.nres-1) then
2226 C Case of the last full residue
2227 C Compute the Z-axis
2228 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2229 costh=dcos(pi-theta(nres))
2230 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2234 C Compute the derivatives of uz
2236 uzder(2,1,1)=-dc_norm(3,i-1)
2237 uzder(3,1,1)= dc_norm(2,i-1)
2238 uzder(1,2,1)= dc_norm(3,i-1)
2240 uzder(3,2,1)=-dc_norm(1,i-1)
2241 uzder(1,3,1)=-dc_norm(2,i-1)
2242 uzder(2,3,1)= dc_norm(1,i-1)
2245 uzder(2,1,2)= dc_norm(3,i)
2246 uzder(3,1,2)=-dc_norm(2,i)
2247 uzder(1,2,2)=-dc_norm(3,i)
2249 uzder(3,2,2)= dc_norm(1,i)
2250 uzder(1,3,2)= dc_norm(2,i)
2251 uzder(2,3,2)=-dc_norm(1,i)
2253 C Compute the Y-axis
2256 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2258 C Compute the derivatives of uy
2261 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2262 & -dc_norm(k,i)*dc_norm(j,i-1)
2263 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2265 uyder(j,j,1)=uyder(j,j,1)-costh
2266 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2271 uygrad(l,k,j,i)=uyder(l,k,j)
2272 uzgrad(l,k,j,i)=uzder(l,k,j)
2276 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2277 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2278 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2279 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2282 C Compute the Z-axis
2283 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2284 costh=dcos(pi-theta(i+2))
2285 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2289 C Compute the derivatives of uz
2291 uzder(2,1,1)=-dc_norm(3,i+1)
2292 uzder(3,1,1)= dc_norm(2,i+1)
2293 uzder(1,2,1)= dc_norm(3,i+1)
2295 uzder(3,2,1)=-dc_norm(1,i+1)
2296 uzder(1,3,1)=-dc_norm(2,i+1)
2297 uzder(2,3,1)= dc_norm(1,i+1)
2300 uzder(2,1,2)= dc_norm(3,i)
2301 uzder(3,1,2)=-dc_norm(2,i)
2302 uzder(1,2,2)=-dc_norm(3,i)
2304 uzder(3,2,2)= dc_norm(1,i)
2305 uzder(1,3,2)= dc_norm(2,i)
2306 uzder(2,3,2)=-dc_norm(1,i)
2308 C Compute the Y-axis
2311 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2313 C Compute the derivatives of uy
2316 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2317 & -dc_norm(k,i)*dc_norm(j,i+1)
2318 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2320 uyder(j,j,1)=uyder(j,j,1)-costh
2321 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2326 uygrad(l,k,j,i)=uyder(l,k,j)
2327 uzgrad(l,k,j,i)=uzder(l,k,j)
2331 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2332 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2333 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2334 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2338 vbld_inv_temp(1)=vbld_inv(i+1)
2339 if (i.lt.nres-1) then
2340 vbld_inv_temp(2)=vbld_inv(i+2)
2342 vbld_inv_temp(2)=vbld_inv(i)
2347 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2348 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2353 #if defined(PARVEC) && defined(MPI)
2354 if (nfgtasks1.gt.1) then
2356 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2357 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2358 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2359 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2360 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2362 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2363 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2365 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2366 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2367 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2368 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2369 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2370 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2371 time_gather=time_gather+MPI_Wtime()-time00
2373 c if (fg_rank.eq.0) then
2374 c write (iout,*) "Arrays UY and UZ"
2376 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2383 C-----------------------------------------------------------------------------
2384 subroutine check_vecgrad
2385 implicit real*8 (a-h,o-z)
2386 include 'DIMENSIONS'
2387 include 'COMMON.IOUNITS'
2388 include 'COMMON.GEO'
2389 include 'COMMON.VAR'
2390 include 'COMMON.LOCAL'
2391 include 'COMMON.CHAIN'
2392 include 'COMMON.VECTORS'
2393 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2394 dimension uyt(3,maxres),uzt(3,maxres)
2395 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2396 double precision delta /1.0d-7/
2399 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2400 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2401 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2402 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2403 cd & (dc_norm(if90,i),if90=1,3)
2404 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2405 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2406 cd write(iout,'(a)')
2412 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2413 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2426 cd write (iout,*) 'i=',i
2428 erij(k)=dc_norm(k,i)
2432 dc_norm(k,i)=erij(k)
2434 dc_norm(j,i)=dc_norm(j,i)+delta
2435 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2437 c dc_norm(k,i)=dc_norm(k,i)/fac
2439 c write (iout,*) (dc_norm(k,i),k=1,3)
2440 c write (iout,*) (erij(k),k=1,3)
2443 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2444 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2445 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2446 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2448 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2449 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2450 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2453 dc_norm(k,i)=erij(k)
2456 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2457 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2458 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2459 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2460 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2461 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2462 cd write (iout,'(a)')
2467 C--------------------------------------------------------------------------
2468 subroutine set_matrices
2469 implicit real*8 (a-h,o-z)
2470 include 'DIMENSIONS'
2473 include "COMMON.SETUP"
2475 integer status(MPI_STATUS_SIZE)
2477 include 'COMMON.IOUNITS'
2478 include 'COMMON.GEO'
2479 include 'COMMON.VAR'
2480 include 'COMMON.LOCAL'
2481 include 'COMMON.CHAIN'
2482 include 'COMMON.DERIV'
2483 include 'COMMON.INTERACT'
2484 include 'COMMON.CONTACTS'
2485 include 'COMMON.TORSION'
2486 include 'COMMON.VECTORS'
2487 include 'COMMON.FFIELD'
2488 double precision auxvec(2),auxmat(2,2)
2490 C Compute the virtual-bond-torsional-angle dependent quantities needed
2491 C to calculate the el-loc multibody terms of various order.
2494 do i=ivec_start+2,ivec_end+2
2498 if (i .lt. nres+1) then
2535 if (i .gt. 3 .and. i .lt. nres+1) then
2536 obrot_der(1,i-2)=-sin1
2537 obrot_der(2,i-2)= cos1
2538 Ugder(1,1,i-2)= sin1
2539 Ugder(1,2,i-2)=-cos1
2540 Ugder(2,1,i-2)=-cos1
2541 Ugder(2,2,i-2)=-sin1
2544 obrot2_der(1,i-2)=-dwasin2
2545 obrot2_der(2,i-2)= dwacos2
2546 Ug2der(1,1,i-2)= dwasin2
2547 Ug2der(1,2,i-2)=-dwacos2
2548 Ug2der(2,1,i-2)=-dwacos2
2549 Ug2der(2,2,i-2)=-dwasin2
2551 obrot_der(1,i-2)=0.0d0
2552 obrot_der(2,i-2)=0.0d0
2553 Ugder(1,1,i-2)=0.0d0
2554 Ugder(1,2,i-2)=0.0d0
2555 Ugder(2,1,i-2)=0.0d0
2556 Ugder(2,2,i-2)=0.0d0
2557 obrot2_der(1,i-2)=0.0d0
2558 obrot2_der(2,i-2)=0.0d0
2559 Ug2der(1,1,i-2)=0.0d0
2560 Ug2der(1,2,i-2)=0.0d0
2561 Ug2der(2,1,i-2)=0.0d0
2562 Ug2der(2,2,i-2)=0.0d0
2564 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2565 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2566 iti = itortyp(itype(i-2))
2570 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2571 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2572 iti1 = itortyp(itype(i-1))
2576 cd write (iout,*) '*******i',i,' iti1',iti
2577 cd write (iout,*) 'b1',b1(:,iti)
2578 cd write (iout,*) 'b2',b2(:,iti)
2579 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2580 c if (i .gt. iatel_s+2) then
2581 if (i .gt. nnt+2) then
2582 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2583 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2584 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2586 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2587 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2588 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2589 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2590 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2601 DtUg2(l,k,i-2)=0.0d0
2605 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2606 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2608 muder(k,i-2)=Ub2der(k,i-2)
2610 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2611 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2612 iti1 = itortyp(itype(i-1))
2617 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2619 cd write (iout,*) 'mu ',mu(:,i-2)
2620 cd write (iout,*) 'mu1',mu1(:,i-2)
2621 cd write (iout,*) 'mu2',mu2(:,i-2)
2622 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2624 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2625 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2626 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2627 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2628 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2629 C Vectors and matrices dependent on a single virtual-bond dihedral.
2630 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2631 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2632 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2633 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2634 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2635 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2636 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2637 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2638 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2641 C Matrices dependent on two consecutive virtual-bond dihedrals.
2642 C The order of matrices is from left to right.
2643 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2645 c do i=max0(ivec_start,2),ivec_end
2647 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2648 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2649 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2650 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2651 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2652 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2653 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2654 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2657 #if defined(MPI) && defined(PARMAT)
2659 c if (fg_rank.eq.0) then
2660 write (iout,*) "Arrays UG and UGDER before GATHER"
2662 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2663 & ((ug(l,k,i),l=1,2),k=1,2),
2664 & ((ugder(l,k,i),l=1,2),k=1,2)
2666 write (iout,*) "Arrays UG2 and UG2DER"
2668 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2669 & ((ug2(l,k,i),l=1,2),k=1,2),
2670 & ((ug2der(l,k,i),l=1,2),k=1,2)
2672 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2674 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2675 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2676 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2678 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2680 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2681 & costab(i),sintab(i),costab2(i),sintab2(i)
2683 write (iout,*) "Array MUDER"
2685 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2689 if (nfgtasks.gt.1) then
2691 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2692 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2693 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2695 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2696 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2698 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2699 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2701 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2702 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2704 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2705 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2707 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2708 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2710 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2711 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2713 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2714 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2715 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2716 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2717 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2718 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2719 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2720 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2721 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2722 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2723 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2724 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2725 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2727 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2728 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2730 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2731 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2733 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2734 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2736 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2737 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2739 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2740 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2742 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2743 & ivec_count(fg_rank1),
2744 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2746 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2747 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2749 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2750 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2752 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2753 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2755 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2756 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2758 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2759 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2761 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2762 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2764 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2765 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2767 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2768 & ivec_count(fg_rank1),
2769 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2771 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2772 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2774 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2775 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2777 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2778 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2780 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2781 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2783 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2784 & ivec_count(fg_rank1),
2785 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2787 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2788 & ivec_count(fg_rank1),
2789 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2791 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2792 & ivec_count(fg_rank1),
2793 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2794 & MPI_MAT2,FG_COMM1,IERR)
2795 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2796 & ivec_count(fg_rank1),
2797 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2798 & MPI_MAT2,FG_COMM1,IERR)
2801 c Passes matrix info through the ring
2804 if (irecv.lt.0) irecv=nfgtasks1-1
2807 if (inext.ge.nfgtasks1) inext=0
2809 c write (iout,*) "isend",isend," irecv",irecv
2811 lensend=lentyp(isend)
2812 lenrecv=lentyp(irecv)
2813 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2814 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2815 c & MPI_ROTAT1(lensend),inext,2200+isend,
2816 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2817 c & iprev,2200+irecv,FG_COMM,status,IERR)
2818 c write (iout,*) "Gather ROTAT1"
2820 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2821 c & MPI_ROTAT2(lensend),inext,3300+isend,
2822 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2823 c & iprev,3300+irecv,FG_COMM,status,IERR)
2824 c write (iout,*) "Gather ROTAT2"
2826 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2827 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2828 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2829 & iprev,4400+irecv,FG_COMM,status,IERR)
2830 c write (iout,*) "Gather ROTAT_OLD"
2832 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2833 & MPI_PRECOMP11(lensend),inext,5500+isend,
2834 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2835 & iprev,5500+irecv,FG_COMM,status,IERR)
2836 c write (iout,*) "Gather PRECOMP11"
2838 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2839 & MPI_PRECOMP12(lensend),inext,6600+isend,
2840 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2841 & iprev,6600+irecv,FG_COMM,status,IERR)
2842 c write (iout,*) "Gather PRECOMP12"
2844 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2846 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2847 & MPI_ROTAT2(lensend),inext,7700+isend,
2848 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2849 & iprev,7700+irecv,FG_COMM,status,IERR)
2850 c write (iout,*) "Gather PRECOMP21"
2852 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2853 & MPI_PRECOMP22(lensend),inext,8800+isend,
2854 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2855 & iprev,8800+irecv,FG_COMM,status,IERR)
2856 c write (iout,*) "Gather PRECOMP22"
2858 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2859 & MPI_PRECOMP23(lensend),inext,9900+isend,
2860 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2861 & MPI_PRECOMP23(lenrecv),
2862 & iprev,9900+irecv,FG_COMM,status,IERR)
2863 c write (iout,*) "Gather PRECOMP23"
2868 if (irecv.lt.0) irecv=nfgtasks1-1
2871 time_gather=time_gather+MPI_Wtime()-time00
2874 c if (fg_rank.eq.0) then
2875 write (iout,*) "Arrays UG and UGDER"
2877 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2878 & ((ug(l,k,i),l=1,2),k=1,2),
2879 & ((ugder(l,k,i),l=1,2),k=1,2)
2881 write (iout,*) "Arrays UG2 and UG2DER"
2883 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2884 & ((ug2(l,k,i),l=1,2),k=1,2),
2885 & ((ug2der(l,k,i),l=1,2),k=1,2)
2887 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2889 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2890 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2891 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2893 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2895 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2896 & costab(i),sintab(i),costab2(i),sintab2(i)
2898 write (iout,*) "Array MUDER"
2900 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2906 cd iti = itortyp(itype(i))
2909 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
2910 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
2915 C--------------------------------------------------------------------------
2916 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
2918 C This subroutine calculates the average interaction energy and its gradient
2919 C in the virtual-bond vectors between non-adjacent peptide groups, based on
2920 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
2921 C The potential depends both on the distance of peptide-group centers and on
2922 C the orientation of the CA-CA virtual bonds.
2924 implicit real*8 (a-h,o-z)
2928 include 'DIMENSIONS'
2929 include 'COMMON.CONTROL'
2930 include 'COMMON.SETUP'
2931 include 'COMMON.IOUNITS'
2932 include 'COMMON.GEO'
2933 include 'COMMON.VAR'
2934 include 'COMMON.LOCAL'
2935 include 'COMMON.CHAIN'
2936 include 'COMMON.DERIV'
2937 include 'COMMON.INTERACT'
2938 include 'COMMON.CONTACTS'
2939 include 'COMMON.TORSION'
2940 include 'COMMON.VECTORS'
2941 include 'COMMON.FFIELD'
2942 include 'COMMON.TIME1'
2943 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2944 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2945 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2946 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
2947 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2948 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2950 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2952 double precision scal_el /1.0d0/
2954 double precision scal_el /0.5d0/
2957 C 13-go grudnia roku pamietnego...
2958 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2959 & 0.0d0,1.0d0,0.0d0,
2960 & 0.0d0,0.0d0,1.0d0/
2961 cd write(iout,*) 'In EELEC'
2963 cd write(iout,*) 'Type',i
2964 cd write(iout,*) 'B1',B1(:,i)
2965 cd write(iout,*) 'B2',B2(:,i)
2966 cd write(iout,*) 'CC',CC(:,:,i)
2967 cd write(iout,*) 'DD',DD(:,:,i)
2968 cd write(iout,*) 'EE',EE(:,:,i)
2970 cd call check_vecgrad
2972 if (icheckgrad.eq.1) then
2974 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
2976 dc_norm(k,i)=dc(k,i)*fac
2978 c write (iout,*) 'i',i,' fac',fac
2981 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2982 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
2983 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
2984 c call vec_and_deriv
2990 time_mat=time_mat+MPI_Wtime()-time01
2994 cd write (iout,*) 'i=',i
2996 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
2999 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
3000 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3013 cd print '(a)','Enter EELEC'
3014 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3016 gel_loc_loc(i)=0.0d0
3021 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3023 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3025 do i=iturn3_start,iturn3_end
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)
4813 if (phii1.ne.phii1) phii1=150.0
4818 ityp3=ithetyp(itype(i))
4820 cosph2(k)=dcos(k*phii1)
4821 sinph2(k)=dsin(k*phii1)
4831 ethetai=aa0thet(ityp1,ityp2,ityp3)
4834 ccl=cosph1(l)*cosph2(k-l)
4835 ssl=sinph1(l)*sinph2(k-l)
4836 scl=sinph1(l)*cosph2(k-l)
4837 csl=cosph1(l)*sinph2(k-l)
4838 cosph1ph2(l,k)=ccl-ssl
4839 cosph1ph2(k,l)=ccl+ssl
4840 sinph1ph2(l,k)=scl+csl
4841 sinph1ph2(k,l)=scl-csl
4845 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4846 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4847 write (iout,*) "coskt and sinkt"
4849 write (iout,*) k,coskt(k),sinkt(k)
4853 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4854 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4857 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4858 & " ethetai",ethetai
4861 write (iout,*) "cosph and sinph"
4863 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4865 write (iout,*) "cosph1ph2 and sinph2ph2"
4868 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4869 & sinph1ph2(l,k),sinph1ph2(k,l)
4872 write(iout,*) "ethetai",ethetai
4876 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4877 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4878 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4879 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4880 ethetai=ethetai+sinkt(m)*aux
4881 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4882 dephii=dephii+k*sinkt(m)*(
4883 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4884 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4885 dephii1=dephii1+k*sinkt(m)*(
4886 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4887 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4889 & write (iout,*) "m",m," k",k," bbthet",
4890 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4891 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4892 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4893 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4897 & write(iout,*) "ethetai",ethetai
4901 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4902 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4903 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4904 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4905 ethetai=ethetai+sinkt(m)*aux
4906 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4907 dephii=dephii+l*sinkt(m)*(
4908 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4909 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4910 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4911 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4912 dephii1=dephii1+(k-l)*sinkt(m)*(
4913 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4914 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4915 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
4916 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4918 write (iout,*) "m",m," k",k," l",l," ffthet",
4919 & ffthet(l,k,m,ityp1,ityp2,ityp3),
4920 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4921 & ggthet(l,k,m,ityp1,ityp2,ityp3),
4922 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4923 write (iout,*) cosph1ph2(l,k)*sinkt(m),
4924 & cosph1ph2(k,l)*sinkt(m),
4925 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4932 if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
4933 & 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
4934 & phii1*rad2deg,ethetai
4936 etheta=etheta+ethetai
4937 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4938 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4939 gloc(nphi+i-2,icg)=wang*dethetai
4945 c-----------------------------------------------------------------------------
4946 subroutine esc(escloc)
4947 C Calculate the local energy of a side chain and its derivatives in the
4948 C corresponding virtual-bond valence angles THETA and the spherical angles
4950 implicit real*8 (a-h,o-z)
4951 include 'DIMENSIONS'
4952 include 'COMMON.GEO'
4953 include 'COMMON.LOCAL'
4954 include 'COMMON.VAR'
4955 include 'COMMON.INTERACT'
4956 include 'COMMON.DERIV'
4957 include 'COMMON.CHAIN'
4958 include 'COMMON.IOUNITS'
4959 include 'COMMON.NAMES'
4960 include 'COMMON.FFIELD'
4961 include 'COMMON.CONTROL'
4962 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4963 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4964 common /sccalc/ time11,time12,time112,theti,it,nlobit
4967 c write (iout,'(a)') 'ESC'
4968 do i=loc_start,loc_end
4970 if (it.eq.10) goto 1
4972 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4973 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4974 theti=theta(i+1)-pipol
4979 if (x(2).gt.pi-delta) then
4983 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4985 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4986 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4988 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4989 & ddersc0(1),dersc(1))
4990 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4991 & ddersc0(3),dersc(3))
4993 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4995 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4996 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4997 & dersc0(2),esclocbi,dersc02)
4998 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5000 call splinthet(x(2),0.5d0*delta,ss,ssd)
5005 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5007 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5008 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5010 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5012 c write (iout,*) escloci
5013 else if (x(2).lt.delta) then
5017 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5019 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5020 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5022 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5023 & ddersc0(1),dersc(1))
5024 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5025 & ddersc0(3),dersc(3))
5027 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5029 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5030 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5031 & dersc0(2),esclocbi,dersc02)
5032 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5037 call splinthet(x(2),0.5d0*delta,ss,ssd)
5039 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5041 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5042 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5044 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5045 c write (iout,*) escloci
5047 call enesc(x,escloci,dersc,ddummy,.false.)
5050 escloc=escloc+escloci
5051 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5052 & 'escloc',i,escloci
5053 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5055 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5057 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5058 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5063 C---------------------------------------------------------------------------
5064 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5065 implicit real*8 (a-h,o-z)
5066 include 'DIMENSIONS'
5067 include 'COMMON.GEO'
5068 include 'COMMON.LOCAL'
5069 include 'COMMON.IOUNITS'
5070 common /sccalc/ time11,time12,time112,theti,it,nlobit
5071 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5072 double precision contr(maxlob,-1:1)
5074 c write (iout,*) 'it=',it,' nlobit=',nlobit
5078 if (mixed) ddersc(j)=0.0d0
5082 C Because of periodicity of the dependence of the SC energy in omega we have
5083 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5084 C To avoid underflows, first compute & store the exponents.
5092 z(k)=x(k)-censc(k,j,it)
5097 Axk=Axk+gaussc(l,k,j,it)*z(l)
5103 expfac=expfac+Ax(k,j,iii)*z(k)
5111 C As in the case of ebend, we want to avoid underflows in exponentiation and
5112 C subsequent NaNs and INFs in energy calculation.
5113 C Find the largest exponent
5117 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5121 cd print *,'it=',it,' emin=',emin
5123 C Compute the contribution to SC energy and derivatives
5128 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5129 if(adexp.ne.adexp) adexp=1.0
5132 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5134 cd print *,'j=',j,' expfac=',expfac
5135 escloc_i=escloc_i+expfac
5137 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5141 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5142 & +gaussc(k,2,j,it))*expfac
5149 dersc(1)=dersc(1)/cos(theti)**2
5150 ddersc(1)=ddersc(1)/cos(theti)**2
5153 escloci=-(dlog(escloc_i)-emin)
5155 dersc(j)=dersc(j)/escloc_i
5159 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5164 C------------------------------------------------------------------------------
5165 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5166 implicit real*8 (a-h,o-z)
5167 include 'DIMENSIONS'
5168 include 'COMMON.GEO'
5169 include 'COMMON.LOCAL'
5170 include 'COMMON.IOUNITS'
5171 common /sccalc/ time11,time12,time112,theti,it,nlobit
5172 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5173 double precision contr(maxlob)
5184 z(k)=x(k)-censc(k,j,it)
5190 Axk=Axk+gaussc(l,k,j,it)*z(l)
5196 expfac=expfac+Ax(k,j)*z(k)
5201 C As in the case of ebend, we want to avoid underflows in exponentiation and
5202 C subsequent NaNs and INFs in energy calculation.
5203 C Find the largest exponent
5206 if (emin.gt.contr(j)) emin=contr(j)
5210 C Compute the contribution to SC energy and derivatives
5214 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5215 escloc_i=escloc_i+expfac
5217 dersc(k)=dersc(k)+Ax(k,j)*expfac
5219 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5220 & +gaussc(1,2,j,it))*expfac
5224 dersc(1)=dersc(1)/cos(theti)**2
5225 dersc12=dersc12/cos(theti)**2
5226 escloci=-(dlog(escloc_i)-emin)
5228 dersc(j)=dersc(j)/escloc_i
5230 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5234 c----------------------------------------------------------------------------------
5235 subroutine esc(escloc)
5236 C Calculate the local energy of a side chain and its derivatives in the
5237 C corresponding virtual-bond valence angles THETA and the spherical angles
5238 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5239 C added by Urszula Kozlowska. 07/11/2007
5241 implicit real*8 (a-h,o-z)
5242 include 'DIMENSIONS'
5243 include 'COMMON.GEO'
5244 include 'COMMON.LOCAL'
5245 include 'COMMON.VAR'
5246 include 'COMMON.SCROT'
5247 include 'COMMON.INTERACT'
5248 include 'COMMON.DERIV'
5249 include 'COMMON.CHAIN'
5250 include 'COMMON.IOUNITS'
5251 include 'COMMON.NAMES'
5252 include 'COMMON.FFIELD'
5253 include 'COMMON.CONTROL'
5254 include 'COMMON.VECTORS'
5255 double precision x_prime(3),y_prime(3),z_prime(3)
5256 & , sumene,dsc_i,dp2_i,x(65),
5257 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5258 & de_dxx,de_dyy,de_dzz,de_dt
5259 double precision s1_t,s1_6_t,s2_t,s2_6_t
5261 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5262 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5263 & dt_dCi(3),dt_dCi1(3)
5264 common /sccalc/ time11,time12,time112,theti,it,nlobit
5267 do i=loc_start,loc_end
5268 costtab(i+1) =dcos(theta(i+1))
5269 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5270 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5271 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5272 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5273 cosfac=dsqrt(cosfac2)
5274 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5275 sinfac=dsqrt(sinfac2)
5277 if (it.eq.10) goto 1
5279 C Compute the axes of tghe local cartesian coordinates system; store in
5280 c x_prime, y_prime and z_prime
5287 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5288 C & dc_norm(3,i+nres)
5290 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5291 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5294 z_prime(j) = -uz(j,i-1)
5297 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5298 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5299 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5300 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5301 c & " xy",scalar(x_prime(1),y_prime(1)),
5302 c & " xz",scalar(x_prime(1),z_prime(1)),
5303 c & " yy",scalar(y_prime(1),y_prime(1)),
5304 c & " yz",scalar(y_prime(1),z_prime(1)),
5305 c & " zz",scalar(z_prime(1),z_prime(1))
5307 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5308 C to local coordinate system. Store in xx, yy, zz.
5314 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5315 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5316 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5323 C Compute the energy of the ith side cbain
5325 c write (2,*) "xx",xx," yy",yy," zz",zz
5328 x(j) = sc_parmin(j,it)
5331 Cc diagnostics - remove later
5333 yy1 = dsin(alph(2))*dcos(omeg(2))
5334 zz1 = -dsin(alph(2))*dsin(omeg(2))
5335 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5336 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5338 C," --- ", xx_w,yy_w,zz_w
5341 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5342 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5344 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5345 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5347 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5348 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5349 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5350 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5351 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5353 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5354 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5355 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5356 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5357 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5359 dsc_i = 0.743d0+x(61)
5361 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5362 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5363 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5364 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5365 s1=(1+x(63))/(0.1d0 + dscp1)
5366 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5367 s2=(1+x(65))/(0.1d0 + dscp2)
5368 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5369 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5370 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5371 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5373 c & dscp1,dscp2,sumene
5374 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5375 escloc = escloc + sumene
5376 c write (2,*) "i",i," escloc",sumene,escloc
5379 C This section to check the numerical derivatives of the energy of ith side
5380 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5381 C #define DEBUG in the code to turn it on.
5383 write (2,*) "sumene =",sumene
5387 write (2,*) xx,yy,zz
5388 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5389 de_dxx_num=(sumenep-sumene)/aincr
5391 write (2,*) "xx+ sumene from enesc=",sumenep
5394 write (2,*) xx,yy,zz
5395 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5396 de_dyy_num=(sumenep-sumene)/aincr
5398 write (2,*) "yy+ 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_dzz_num=(sumenep-sumene)/aincr
5405 write (2,*) "zz+ sumene from enesc=",sumenep
5406 costsave=cost2tab(i+1)
5407 sintsave=sint2tab(i+1)
5408 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5409 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5410 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5411 de_dt_num=(sumenep-sumene)/aincr
5412 write (2,*) " t+ sumene from enesc=",sumenep
5413 cost2tab(i+1)=costsave
5414 sint2tab(i+1)=sintsave
5415 C End of diagnostics section.
5418 C Compute the gradient of esc
5420 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5421 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5422 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5423 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5424 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5425 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5426 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5427 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5428 pom1=(sumene3*sint2tab(i+1)+sumene1)
5429 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5430 pom2=(sumene4*cost2tab(i+1)+sumene2)
5431 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5432 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5433 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5434 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5436 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5437 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5438 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5440 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5441 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5442 & +(pom1+pom2)*pom_dx
5444 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5447 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5448 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5449 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5451 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5452 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5453 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5454 & +x(59)*zz**2 +x(60)*xx*zz
5455 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5456 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5457 & +(pom1-pom2)*pom_dy
5459 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5462 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5463 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5464 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5465 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5466 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5467 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5468 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5469 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5471 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5474 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5475 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5476 & +pom1*pom_dt1+pom2*pom_dt2
5478 write(2,*), "de_dt = ", de_dt,de_dt_num
5482 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5483 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5484 cosfac2xx=cosfac2*xx
5485 sinfac2yy=sinfac2*yy
5487 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5489 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5491 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5492 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5493 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5494 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5495 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5496 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5497 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5498 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5499 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5500 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5504 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5505 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5508 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5509 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5510 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5512 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5513 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5517 dXX_Ctab(k,i)=dXX_Ci(k)
5518 dXX_C1tab(k,i)=dXX_Ci1(k)
5519 dYY_Ctab(k,i)=dYY_Ci(k)
5520 dYY_C1tab(k,i)=dYY_Ci1(k)
5521 dZZ_Ctab(k,i)=dZZ_Ci(k)
5522 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5523 dXX_XYZtab(k,i)=dXX_XYZ(k)
5524 dYY_XYZtab(k,i)=dYY_XYZ(k)
5525 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5529 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5530 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5531 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5532 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5533 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5535 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5536 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5537 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5538 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5539 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5540 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5541 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5542 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5544 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5545 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5547 C to check gradient call subroutine check_grad
5553 c------------------------------------------------------------------------------
5554 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5556 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5557 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5558 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5559 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5561 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5562 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5564 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5565 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5566 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5567 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5568 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5570 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5571 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5572 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5573 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5574 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5576 dsc_i = 0.743d0+x(61)
5578 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5579 & *(xx*cost2+yy*sint2))
5580 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5581 & *(xx*cost2-yy*sint2))
5582 s1=(1+x(63))/(0.1d0 + dscp1)
5583 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5584 s2=(1+x(65))/(0.1d0 + dscp2)
5585 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5586 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5587 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5592 c------------------------------------------------------------------------------
5593 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5595 C This procedure calculates two-body contact function g(rij) and its derivative:
5598 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5601 C where x=(rij-r0ij)/delta
5603 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5606 double precision rij,r0ij,eps0ij,fcont,fprimcont
5607 double precision x,x2,x4,delta
5611 if (x.lt.-1.0D0) then
5614 else if (x.le.1.0D0) then
5617 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5618 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5625 c------------------------------------------------------------------------------
5626 subroutine splinthet(theti,delta,ss,ssder)
5627 implicit real*8 (a-h,o-z)
5628 include 'DIMENSIONS'
5629 include 'COMMON.VAR'
5630 include 'COMMON.GEO'
5633 if (theti.gt.pipol) then
5634 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5636 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5641 c------------------------------------------------------------------------------
5642 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5644 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5645 double precision ksi,ksi2,ksi3,a1,a2,a3
5646 a1=fprim0*delta/(f1-f0)
5652 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5653 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5656 c------------------------------------------------------------------------------
5657 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5659 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5660 double precision ksi,ksi2,ksi3,a1,a2,a3
5665 a2=3*(f1x-f0x)-2*fprim0x*delta
5666 a3=fprim0x*delta-2*(f1x-f0x)
5667 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5670 C-----------------------------------------------------------------------------
5672 C-----------------------------------------------------------------------------
5673 subroutine etor(etors,edihcnstr)
5674 implicit real*8 (a-h,o-z)
5675 include 'DIMENSIONS'
5676 include 'COMMON.VAR'
5677 include 'COMMON.GEO'
5678 include 'COMMON.LOCAL'
5679 include 'COMMON.TORSION'
5680 include 'COMMON.INTERACT'
5681 include 'COMMON.DERIV'
5682 include 'COMMON.CHAIN'
5683 include 'COMMON.NAMES'
5684 include 'COMMON.IOUNITS'
5685 include 'COMMON.FFIELD'
5686 include 'COMMON.TORCNSTR'
5687 include 'COMMON.CONTROL'
5689 C Set lprn=.true. for debugging
5693 do i=iphi_start,iphi_end
5695 itori=itortyp(itype(i-2))
5696 itori1=itortyp(itype(i-1))
5699 C Proline-Proline pair is a special case...
5700 if (itori.eq.3 .and. itori1.eq.3) then
5701 if (phii.gt.-dwapi3) then
5703 fac=1.0D0/(1.0D0-cosphi)
5704 etorsi=v1(1,3,3)*fac
5705 etorsi=etorsi+etorsi
5706 etors=etors+etorsi-v1(1,3,3)
5707 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5708 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5711 v1ij=v1(j+1,itori,itori1)
5712 v2ij=v2(j+1,itori,itori1)
5715 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5716 if (energy_dec) etors_ii=etors_ii+
5717 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5718 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5722 v1ij=v1(j,itori,itori1)
5723 v2ij=v2(j,itori,itori1)
5726 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5727 if (energy_dec) etors_ii=etors_ii+
5728 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5729 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5732 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5735 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5736 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5737 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5738 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5739 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5741 ! 6/20/98 - dihedral angle constraints
5744 itori=idih_constr(i)
5747 if (difi.gt.drange(i)) then
5749 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5750 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5751 else if (difi.lt.-drange(i)) then
5753 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5754 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5756 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5757 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5759 ! write (iout,*) 'edihcnstr',edihcnstr
5762 c------------------------------------------------------------------------------
5763 subroutine etor_d(etors_d)
5767 c----------------------------------------------------------------------------
5769 subroutine etor(etors,edihcnstr)
5770 implicit real*8 (a-h,o-z)
5771 include 'DIMENSIONS'
5772 include 'COMMON.VAR'
5773 include 'COMMON.GEO'
5774 include 'COMMON.LOCAL'
5775 include 'COMMON.TORSION'
5776 include 'COMMON.INTERACT'
5777 include 'COMMON.DERIV'
5778 include 'COMMON.CHAIN'
5779 include 'COMMON.NAMES'
5780 include 'COMMON.IOUNITS'
5781 include 'COMMON.FFIELD'
5782 include 'COMMON.TORCNSTR'
5783 include 'COMMON.CONTROL'
5785 C Set lprn=.true. for debugging
5789 do i=iphi_start,iphi_end
5791 itori=itortyp(itype(i-2))
5792 itori1=itortyp(itype(i-1))
5795 C Regular cosine and sine terms
5796 do j=1,nterm(itori,itori1)
5797 v1ij=v1(j,itori,itori1)
5798 v2ij=v2(j,itori,itori1)
5801 etors=etors+v1ij*cosphi+v2ij*sinphi
5802 if (energy_dec) etors_ii=etors_ii+
5803 & v1ij*cosphi+v2ij*sinphi
5804 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5808 C E = SUM ----------------------------------- - v1
5809 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5811 cosphi=dcos(0.5d0*phii)
5812 sinphi=dsin(0.5d0*phii)
5813 do j=1,nlor(itori,itori1)
5814 vl1ij=vlor1(j,itori,itori1)
5815 vl2ij=vlor2(j,itori,itori1)
5816 vl3ij=vlor3(j,itori,itori1)
5817 pom=vl2ij*cosphi+vl3ij*sinphi
5818 pom1=1.0d0/(pom*pom+1.0d0)
5819 etors=etors+vl1ij*pom1
5820 if (energy_dec) etors_ii=etors_ii+
5823 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5825 C Subtract the constant term
5826 etors=etors-v0(itori,itori1)
5827 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5828 & 'etor',i,etors_ii-v0(itori,itori1)
5830 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5831 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5832 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5833 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5834 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5836 ! 6/20/98 - dihedral angle constraints
5838 c do i=1,ndih_constr
5839 do i=idihconstr_start,idihconstr_end
5840 itori=idih_constr(i)
5842 difi=pinorm(phii-phi0(i))
5843 if (difi.gt.drange(i)) then
5845 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5846 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5847 else if (difi.lt.-drange(i)) then
5849 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5850 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5854 c write (iout,*) "gloci", gloc(i-3,icg)
5855 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5856 cd & rad2deg*phi0(i), rad2deg*drange(i),
5857 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5859 cd write (iout,*) 'edihcnstr',edihcnstr
5862 c----------------------------------------------------------------------------
5863 subroutine etor_d(etors_d)
5864 C 6/23/01 Compute double torsional energy
5865 implicit real*8 (a-h,o-z)
5866 include 'DIMENSIONS'
5867 include 'COMMON.VAR'
5868 include 'COMMON.GEO'
5869 include 'COMMON.LOCAL'
5870 include 'COMMON.TORSION'
5871 include 'COMMON.INTERACT'
5872 include 'COMMON.DERIV'
5873 include 'COMMON.CHAIN'
5874 include 'COMMON.NAMES'
5875 include 'COMMON.IOUNITS'
5876 include 'COMMON.FFIELD'
5877 include 'COMMON.TORCNSTR'
5879 C Set lprn=.true. for debugging
5883 do i=iphid_start,iphid_end
5884 itori=itortyp(itype(i-2))
5885 itori1=itortyp(itype(i-1))
5886 itori2=itortyp(itype(i))
5891 do j=1,ntermd_1(itori,itori1,itori2)
5892 v1cij=v1c(1,j,itori,itori1,itori2)
5893 v1sij=v1s(1,j,itori,itori1,itori2)
5894 v2cij=v1c(2,j,itori,itori1,itori2)
5895 v2sij=v1s(2,j,itori,itori1,itori2)
5896 cosphi1=dcos(j*phii)
5897 sinphi1=dsin(j*phii)
5898 cosphi2=dcos(j*phii1)
5899 sinphi2=dsin(j*phii1)
5900 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5901 & v2cij*cosphi2+v2sij*sinphi2
5902 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5903 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5905 do k=2,ntermd_2(itori,itori1,itori2)
5907 v1cdij = v2c(k,l,itori,itori1,itori2)
5908 v2cdij = v2c(l,k,itori,itori1,itori2)
5909 v1sdij = v2s(k,l,itori,itori1,itori2)
5910 v2sdij = v2s(l,k,itori,itori1,itori2)
5911 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5912 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5913 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5914 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5915 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5916 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5917 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5918 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5919 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5920 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5923 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5924 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5925 c write (iout,*) "gloci", gloc(i-3,icg)
5930 c------------------------------------------------------------------------------
5931 subroutine eback_sc_corr(esccor)
5932 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5933 c conformational states; temporarily implemented as differences
5934 c between UNRES torsional potentials (dependent on three types of
5935 c residues) and the torsional potentials dependent on all 20 types
5936 c of residues computed from AM1 energy surfaces of terminally-blocked
5937 c amino-acid residues.
5938 implicit real*8 (a-h,o-z)
5939 include 'DIMENSIONS'
5940 include 'COMMON.VAR'
5941 include 'COMMON.GEO'
5942 include 'COMMON.LOCAL'
5943 include 'COMMON.TORSION'
5944 include 'COMMON.SCCOR'
5945 include 'COMMON.INTERACT'
5946 include 'COMMON.DERIV'
5947 include 'COMMON.CHAIN'
5948 include 'COMMON.NAMES'
5949 include 'COMMON.IOUNITS'
5950 include 'COMMON.FFIELD'
5951 include 'COMMON.CONTROL'
5953 C Set lprn=.true. for debugging
5956 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5958 do i=itau_start,itau_end
5960 isccori=isccortyp(itype(i-2))
5961 isccori1=isccortyp(itype(i-1))
5963 cccc Added 9 May 2012
5964 cc Tauangle is torsional engle depending on the value of first digit
5965 c(see comment below)
5966 cc Omicron is flat angle depending on the value of first digit
5967 c(see comment below)
5970 do intertyp=1,3 !intertyp
5971 cc Added 09 May 2012 (Adasko)
5972 cc Intertyp means interaction type of backbone mainchain correlation:
5973 c 1 = SC...Ca...Ca...Ca
5974 c 2 = Ca...Ca...Ca...SC
5975 c 3 = SC...Ca...Ca...SCi
5977 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5978 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
5979 & (itype(i-1).eq.21)))
5980 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5981 & .or.(itype(i-2).eq.21)))
5982 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5983 & (itype(i-1).eq.21)))) cycle
5984 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
5985 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
5987 do j=1,nterm_sccor(isccori,isccori1)
5988 v1ij=v1sccor(j,intertyp,isccori,isccori1)
5989 v2ij=v2sccor(j,intertyp,isccori,isccori1)
5990 cosphi=dcos(j*tauangle(intertyp,i))
5991 sinphi=dsin(j*tauangle(intertyp,i))
5992 esccor=esccor+v1ij*cosphi+v2ij*sinphi
5993 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5995 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
5996 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
5997 c &gloc_sc(intertyp,i-3,icg)
5999 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6000 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6001 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
6002 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6003 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6007 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6011 c----------------------------------------------------------------------------
6012 subroutine multibody(ecorr)
6013 C This subroutine calculates multi-body contributions to energy following
6014 C the idea of Skolnick et al. If side chains I and J make a contact and
6015 C at the same time side chains I+1 and J+1 make a contact, an extra
6016 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6017 implicit real*8 (a-h,o-z)
6018 include 'DIMENSIONS'
6019 include 'COMMON.IOUNITS'
6020 include 'COMMON.DERIV'
6021 include 'COMMON.INTERACT'
6022 include 'COMMON.CONTACTS'
6023 double precision gx(3),gx1(3)
6026 C Set lprn=.true. for debugging
6030 write (iout,'(a)') 'Contact function values:'
6032 write (iout,'(i2,20(1x,i2,f10.5))')
6033 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6048 num_conti=num_cont(i)
6049 num_conti1=num_cont(i1)
6054 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6055 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6056 cd & ' ishift=',ishift
6057 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6058 C The system gains extra energy.
6059 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6060 endif ! j1==j+-ishift
6069 c------------------------------------------------------------------------------
6070 double precision function esccorr(i,j,k,l,jj,kk)
6071 implicit real*8 (a-h,o-z)
6072 include 'DIMENSIONS'
6073 include 'COMMON.IOUNITS'
6074 include 'COMMON.DERIV'
6075 include 'COMMON.INTERACT'
6076 include 'COMMON.CONTACTS'
6077 double precision gx(3),gx1(3)
6082 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6083 C Calculate the multi-body contribution to energy.
6084 C Calculate multi-body contributions to the gradient.
6085 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6086 cd & k,l,(gacont(m,kk,k),m=1,3)
6088 gx(m) =ekl*gacont(m,jj,i)
6089 gx1(m)=eij*gacont(m,kk,k)
6090 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6091 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6092 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6093 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6097 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6102 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6108 c------------------------------------------------------------------------------
6109 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6110 C This subroutine calculates multi-body contributions to hydrogen-bonding
6111 implicit real*8 (a-h,o-z)
6112 include 'DIMENSIONS'
6113 include 'COMMON.IOUNITS'
6116 parameter (max_cont=maxconts)
6117 parameter (max_dim=26)
6118 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6119 double precision zapas(max_dim,maxconts,max_fg_procs),
6120 & zapas_recv(max_dim,maxconts,max_fg_procs)
6121 common /przechowalnia/ zapas
6122 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6123 & status_array(MPI_STATUS_SIZE,maxconts*2)
6125 include 'COMMON.SETUP'
6126 include 'COMMON.FFIELD'
6127 include 'COMMON.DERIV'
6128 include 'COMMON.INTERACT'
6129 include 'COMMON.CONTACTS'
6130 include 'COMMON.CONTROL'
6131 include 'COMMON.LOCAL'
6132 double precision gx(3),gx1(3),time00
6135 C Set lprn=.true. for debugging
6140 if (nfgtasks.le.1) goto 30
6142 write (iout,'(a)') 'Contact function values before RECEIVE:'
6144 write (iout,'(2i3,50(1x,i2,f5.2))')
6145 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6146 & j=1,num_cont_hb(i))
6150 do i=1,ntask_cont_from
6153 do i=1,ntask_cont_to
6156 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6158 C Make the list of contacts to send to send to other procesors
6159 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6161 do i=iturn3_start,iturn3_end
6162 c write (iout,*) "make contact list turn3",i," num_cont",
6164 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6166 do i=iturn4_start,iturn4_end
6167 c write (iout,*) "make contact list turn4",i," num_cont",
6169 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6173 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6175 do j=1,num_cont_hb(i)
6178 iproc=iint_sent_local(k,jjc,ii)
6179 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6180 if (iproc.gt.0) then
6181 ncont_sent(iproc)=ncont_sent(iproc)+1
6182 nn=ncont_sent(iproc)
6184 zapas(2,nn,iproc)=jjc
6185 zapas(3,nn,iproc)=facont_hb(j,i)
6186 zapas(4,nn,iproc)=ees0p(j,i)
6187 zapas(5,nn,iproc)=ees0m(j,i)
6188 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6189 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6190 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6191 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6192 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6193 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6194 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6195 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6196 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6197 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6198 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6199 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6200 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6201 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6202 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6203 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6204 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6205 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6206 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6207 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6208 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6215 & "Numbers of contacts to be sent to other processors",
6216 & (ncont_sent(i),i=1,ntask_cont_to)
6217 write (iout,*) "Contacts sent"
6218 do ii=1,ntask_cont_to
6220 iproc=itask_cont_to(ii)
6221 write (iout,*) nn," contacts to processor",iproc,
6222 & " of CONT_TO_COMM group"
6224 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6232 CorrelID1=nfgtasks+fg_rank+1
6234 C Receive the numbers of needed contacts from other processors
6235 do ii=1,ntask_cont_from
6236 iproc=itask_cont_from(ii)
6238 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6239 & FG_COMM,req(ireq),IERR)
6241 c write (iout,*) "IRECV ended"
6243 C Send the number of contacts needed by other processors
6244 do ii=1,ntask_cont_to
6245 iproc=itask_cont_to(ii)
6247 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6248 & FG_COMM,req(ireq),IERR)
6250 c write (iout,*) "ISEND ended"
6251 c write (iout,*) "number of requests (nn)",ireq
6254 & call MPI_Waitall(ireq,req,status_array,ierr)
6256 c & "Numbers of contacts to be received from other processors",
6257 c & (ncont_recv(i),i=1,ntask_cont_from)
6261 do ii=1,ntask_cont_from
6262 iproc=itask_cont_from(ii)
6264 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6265 c & " of CONT_TO_COMM group"
6269 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6270 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6271 c write (iout,*) "ireq,req",ireq,req(ireq)
6274 C Send the contacts to processors that need them
6275 do ii=1,ntask_cont_to
6276 iproc=itask_cont_to(ii)
6278 c write (iout,*) nn," contacts to processor",iproc,
6279 c & " of CONT_TO_COMM group"
6282 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6283 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6284 c write (iout,*) "ireq,req",ireq,req(ireq)
6286 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6290 c write (iout,*) "number of requests (contacts)",ireq
6291 c write (iout,*) "req",(req(i),i=1,4)
6294 & call MPI_Waitall(ireq,req,status_array,ierr)
6295 do iii=1,ntask_cont_from
6296 iproc=itask_cont_from(iii)
6299 write (iout,*) "Received",nn," contacts from processor",iproc,
6300 & " of CONT_FROM_COMM group"
6303 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6308 ii=zapas_recv(1,i,iii)
6309 c Flag the received contacts to prevent double-counting
6310 jj=-zapas_recv(2,i,iii)
6311 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6313 nnn=num_cont_hb(ii)+1
6316 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6317 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6318 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6319 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6320 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6321 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6322 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6323 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6324 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6325 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6326 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6327 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6328 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6329 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6330 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6331 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6332 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6333 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6334 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6335 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6336 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6337 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6338 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6339 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6344 write (iout,'(a)') 'Contact function values after receive:'
6346 write (iout,'(2i3,50(1x,i3,f5.2))')
6347 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6348 & j=1,num_cont_hb(i))
6355 write (iout,'(a)') 'Contact function values:'
6357 write (iout,'(2i3,50(1x,i3,f5.2))')
6358 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6359 & j=1,num_cont_hb(i))
6363 C Remove the loop below after debugging !!!
6370 C Calculate the local-electrostatic correlation terms
6371 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6373 num_conti=num_cont_hb(i)
6374 num_conti1=num_cont_hb(i+1)
6381 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6382 c & ' jj=',jj,' kk=',kk
6383 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6384 & .or. j.lt.0 .and. j1.gt.0) .and.
6385 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6386 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6387 C The system gains extra energy.
6388 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6389 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6390 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6392 else if (j1.eq.j) then
6393 C Contacts I-J and I-(J+1) occur simultaneously.
6394 C The system loses extra energy.
6395 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6400 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6401 c & ' jj=',jj,' kk=',kk
6403 C Contacts I-J and (I+1)-J occur simultaneously.
6404 C The system loses extra energy.
6405 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6412 c------------------------------------------------------------------------------
6413 subroutine add_hb_contact(ii,jj,itask)
6414 implicit real*8 (a-h,o-z)
6415 include "DIMENSIONS"
6416 include "COMMON.IOUNITS"
6419 parameter (max_cont=maxconts)
6420 parameter (max_dim=26)
6421 include "COMMON.CONTACTS"
6422 double precision zapas(max_dim,maxconts,max_fg_procs),
6423 & zapas_recv(max_dim,maxconts,max_fg_procs)
6424 common /przechowalnia/ zapas
6425 integer i,j,ii,jj,iproc,itask(4),nn
6426 c write (iout,*) "itask",itask
6429 if (iproc.gt.0) then
6430 do j=1,num_cont_hb(ii)
6432 c write (iout,*) "i",ii," j",jj," jjc",jjc
6434 ncont_sent(iproc)=ncont_sent(iproc)+1
6435 nn=ncont_sent(iproc)
6436 zapas(1,nn,iproc)=ii
6437 zapas(2,nn,iproc)=jjc
6438 zapas(3,nn,iproc)=facont_hb(j,ii)
6439 zapas(4,nn,iproc)=ees0p(j,ii)
6440 zapas(5,nn,iproc)=ees0m(j,ii)
6441 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6442 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6443 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6444 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6445 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6446 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6447 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6448 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6449 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6450 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6451 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6452 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6453 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6454 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6455 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6456 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6457 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6458 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6459 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6460 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6461 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6469 c------------------------------------------------------------------------------
6470 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6472 C This subroutine calculates multi-body contributions to hydrogen-bonding
6473 implicit real*8 (a-h,o-z)
6474 include 'DIMENSIONS'
6475 include 'COMMON.IOUNITS'
6478 parameter (max_cont=maxconts)
6479 parameter (max_dim=70)
6480 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6481 double precision zapas(max_dim,maxconts,max_fg_procs),
6482 & zapas_recv(max_dim,maxconts,max_fg_procs)
6483 common /przechowalnia/ zapas
6484 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6485 & status_array(MPI_STATUS_SIZE,maxconts*2)
6487 include 'COMMON.SETUP'
6488 include 'COMMON.FFIELD'
6489 include 'COMMON.DERIV'
6490 include 'COMMON.LOCAL'
6491 include 'COMMON.INTERACT'
6492 include 'COMMON.CONTACTS'
6493 include 'COMMON.CHAIN'
6494 include 'COMMON.CONTROL'
6495 double precision gx(3),gx1(3)
6496 integer num_cont_hb_old(maxres)
6498 double precision eello4,eello5,eelo6,eello_turn6
6499 external eello4,eello5,eello6,eello_turn6
6500 C Set lprn=.true. for debugging
6505 num_cont_hb_old(i)=num_cont_hb(i)
6509 if (nfgtasks.le.1) goto 30
6511 write (iout,'(a)') 'Contact function values before RECEIVE:'
6513 write (iout,'(2i3,50(1x,i2,f5.2))')
6514 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6515 & j=1,num_cont_hb(i))
6519 do i=1,ntask_cont_from
6522 do i=1,ntask_cont_to
6525 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6527 C Make the list of contacts to send to send to other procesors
6528 do i=iturn3_start,iturn3_end
6529 c write (iout,*) "make contact list turn3",i," num_cont",
6531 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6533 do i=iturn4_start,iturn4_end
6534 c write (iout,*) "make contact list turn4",i," num_cont",
6536 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6540 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6542 do j=1,num_cont_hb(i)
6545 iproc=iint_sent_local(k,jjc,ii)
6546 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6547 if (iproc.ne.0) then
6548 ncont_sent(iproc)=ncont_sent(iproc)+1
6549 nn=ncont_sent(iproc)
6551 zapas(2,nn,iproc)=jjc
6552 zapas(3,nn,iproc)=d_cont(j,i)
6556 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6561 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6569 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6580 & "Numbers of contacts to be sent to other processors",
6581 & (ncont_sent(i),i=1,ntask_cont_to)
6582 write (iout,*) "Contacts sent"
6583 do ii=1,ntask_cont_to
6585 iproc=itask_cont_to(ii)
6586 write (iout,*) nn," contacts to processor",iproc,
6587 & " of CONT_TO_COMM group"
6589 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6597 CorrelID1=nfgtasks+fg_rank+1
6599 C Receive the numbers of needed contacts from other processors
6600 do ii=1,ntask_cont_from
6601 iproc=itask_cont_from(ii)
6603 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6604 & FG_COMM,req(ireq),IERR)
6606 c write (iout,*) "IRECV ended"
6608 C Send the number of contacts needed by other processors
6609 do ii=1,ntask_cont_to
6610 iproc=itask_cont_to(ii)
6612 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6613 & FG_COMM,req(ireq),IERR)
6615 c write (iout,*) "ISEND ended"
6616 c write (iout,*) "number of requests (nn)",ireq
6619 & call MPI_Waitall(ireq,req,status_array,ierr)
6621 c & "Numbers of contacts to be received from other processors",
6622 c & (ncont_recv(i),i=1,ntask_cont_from)
6626 do ii=1,ntask_cont_from
6627 iproc=itask_cont_from(ii)
6629 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6630 c & " of CONT_TO_COMM group"
6634 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6635 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6636 c write (iout,*) "ireq,req",ireq,req(ireq)
6639 C Send the contacts to processors that need them
6640 do ii=1,ntask_cont_to
6641 iproc=itask_cont_to(ii)
6643 c write (iout,*) nn," contacts to processor",iproc,
6644 c & " of CONT_TO_COMM group"
6647 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6648 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6649 c write (iout,*) "ireq,req",ireq,req(ireq)
6651 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6655 c write (iout,*) "number of requests (contacts)",ireq
6656 c write (iout,*) "req",(req(i),i=1,4)
6659 & call MPI_Waitall(ireq,req,status_array,ierr)
6660 do iii=1,ntask_cont_from
6661 iproc=itask_cont_from(iii)
6664 write (iout,*) "Received",nn," contacts from processor",iproc,
6665 & " of CONT_FROM_COMM group"
6668 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6673 ii=zapas_recv(1,i,iii)
6674 c Flag the received contacts to prevent double-counting
6675 jj=-zapas_recv(2,i,iii)
6676 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6678 nnn=num_cont_hb(ii)+1
6681 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6685 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6690 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6698 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6707 write (iout,'(a)') 'Contact function values after receive:'
6709 write (iout,'(2i3,50(1x,i3,5f6.3))')
6710 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6711 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6718 write (iout,'(a)') 'Contact function values:'
6720 write (iout,'(2i3,50(1x,i2,5f6.3))')
6721 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6722 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6728 C Remove the loop below after debugging !!!
6735 C Calculate the dipole-dipole interaction energies
6736 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6737 do i=iatel_s,iatel_e+1
6738 num_conti=num_cont_hb(i)
6747 C Calculate the local-electrostatic correlation terms
6748 c write (iout,*) "gradcorr5 in eello5 before loop"
6750 c write (iout,'(i5,3f10.5)')
6751 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6753 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6754 c write (iout,*) "corr loop i",i
6756 num_conti=num_cont_hb(i)
6757 num_conti1=num_cont_hb(i+1)
6764 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6765 c & ' jj=',jj,' kk=',kk
6766 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6767 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6768 & .or. j.lt.0 .and. j1.gt.0) .and.
6769 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6770 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6771 C The system gains extra energy.
6773 sqd1=dsqrt(d_cont(jj,i))
6774 sqd2=dsqrt(d_cont(kk,i1))
6775 sred_geom = sqd1*sqd2
6776 IF (sred_geom.lt.cutoff_corr) THEN
6777 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6779 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6780 cd & ' jj=',jj,' kk=',kk
6781 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6782 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6784 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6785 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6788 cd write (iout,*) 'sred_geom=',sred_geom,
6789 cd & ' ekont=',ekont,' fprim=',fprimcont,
6790 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6791 cd write (iout,*) "g_contij",g_contij
6792 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6793 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6794 call calc_eello(i,jp,i+1,jp1,jj,kk)
6795 if (wcorr4.gt.0.0d0)
6796 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6797 if (energy_dec.and.wcorr4.gt.0.0d0)
6798 1 write (iout,'(a6,4i5,0pf7.3)')
6799 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6800 c write (iout,*) "gradcorr5 before eello5"
6802 c write (iout,'(i5,3f10.5)')
6803 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6805 if (wcorr5.gt.0.0d0)
6806 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6807 c write (iout,*) "gradcorr5 after eello5"
6809 c write (iout,'(i5,3f10.5)')
6810 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6812 if (energy_dec.and.wcorr5.gt.0.0d0)
6813 1 write (iout,'(a6,4i5,0pf7.3)')
6814 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6815 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6816 cd write(2,*)'ijkl',i,jp,i+1,jp1
6817 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6818 & .or. wturn6.eq.0.0d0))then
6819 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6820 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6821 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6822 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6823 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6824 cd & 'ecorr6=',ecorr6
6825 cd write (iout,'(4e15.5)') sred_geom,
6826 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6827 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6828 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6829 else if (wturn6.gt.0.0d0
6830 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6831 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6832 eturn6=eturn6+eello_turn6(i,jj,kk)
6833 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6834 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6835 cd write (2,*) 'multibody_eello:eturn6',eturn6
6844 num_cont_hb(i)=num_cont_hb_old(i)
6846 c write (iout,*) "gradcorr5 in eello5"
6848 c write (iout,'(i5,3f10.5)')
6849 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6853 c------------------------------------------------------------------------------
6854 subroutine add_hb_contact_eello(ii,jj,itask)
6855 implicit real*8 (a-h,o-z)
6856 include "DIMENSIONS"
6857 include "COMMON.IOUNITS"
6860 parameter (max_cont=maxconts)
6861 parameter (max_dim=70)
6862 include "COMMON.CONTACTS"
6863 double precision zapas(max_dim,maxconts,max_fg_procs),
6864 & zapas_recv(max_dim,maxconts,max_fg_procs)
6865 common /przechowalnia/ zapas
6866 integer i,j,ii,jj,iproc,itask(4),nn
6867 c write (iout,*) "itask",itask
6870 if (iproc.gt.0) then
6871 do j=1,num_cont_hb(ii)
6873 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6875 ncont_sent(iproc)=ncont_sent(iproc)+1
6876 nn=ncont_sent(iproc)
6877 zapas(1,nn,iproc)=ii
6878 zapas(2,nn,iproc)=jjc
6879 zapas(3,nn,iproc)=d_cont(j,ii)
6883 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6888 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6896 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6908 c------------------------------------------------------------------------------
6909 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6910 implicit real*8 (a-h,o-z)
6911 include 'DIMENSIONS'
6912 include 'COMMON.IOUNITS'
6913 include 'COMMON.DERIV'
6914 include 'COMMON.INTERACT'
6915 include 'COMMON.CONTACTS'
6916 double precision gx(3),gx1(3)
6926 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6927 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6928 C Following 4 lines for diagnostics.
6933 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6934 c & 'Contacts ',i,j,
6935 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6936 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6938 C Calculate the multi-body contribution to energy.
6939 c ecorr=ecorr+ekont*ees
6940 C Calculate multi-body contributions to the gradient.
6941 coeffpees0pij=coeffp*ees0pij
6942 coeffmees0mij=coeffm*ees0mij
6943 coeffpees0pkl=coeffp*ees0pkl
6944 coeffmees0mkl=coeffm*ees0mkl
6946 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6947 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6948 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6949 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6950 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6951 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6952 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6953 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6954 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6955 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6956 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6957 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6958 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6959 & coeffmees0mij*gacontm_hb2(ll,kk,k))
6960 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6961 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6962 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
6963 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6964 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6965 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6966 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6967 & coeffmees0mij*gacontm_hb3(ll,kk,k))
6968 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6969 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6970 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6975 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6976 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
6977 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6978 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6983 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6984 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
6985 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6986 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6989 c write (iout,*) "ehbcorr",ekont*ees
6994 C---------------------------------------------------------------------------
6995 subroutine dipole(i,j,jj)
6996 implicit real*8 (a-h,o-z)
6997 include 'DIMENSIONS'
6998 include 'COMMON.IOUNITS'
6999 include 'COMMON.CHAIN'
7000 include 'COMMON.FFIELD'
7001 include 'COMMON.DERIV'
7002 include 'COMMON.INTERACT'
7003 include 'COMMON.CONTACTS'
7004 include 'COMMON.TORSION'
7005 include 'COMMON.VAR'
7006 include 'COMMON.GEO'
7007 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7009 iti1 = itortyp(itype(i+1))
7010 if (j.lt.nres-1) then
7011 itj1 = itortyp(itype(j+1))
7016 dipi(iii,1)=Ub2(iii,i)
7017 dipderi(iii)=Ub2der(iii,i)
7018 dipi(iii,2)=b1(iii,iti1)
7019 dipj(iii,1)=Ub2(iii,j)
7020 dipderj(iii)=Ub2der(iii,j)
7021 dipj(iii,2)=b1(iii,itj1)
7025 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7028 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7035 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7039 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7044 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7045 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7047 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7049 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7051 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7056 C---------------------------------------------------------------------------
7057 subroutine calc_eello(i,j,k,l,jj,kk)
7059 C This subroutine computes matrices and vectors needed to calculate
7060 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7062 implicit real*8 (a-h,o-z)
7063 include 'DIMENSIONS'
7064 include 'COMMON.IOUNITS'
7065 include 'COMMON.CHAIN'
7066 include 'COMMON.DERIV'
7067 include 'COMMON.INTERACT'
7068 include 'COMMON.CONTACTS'
7069 include 'COMMON.TORSION'
7070 include 'COMMON.VAR'
7071 include 'COMMON.GEO'
7072 include 'COMMON.FFIELD'
7073 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7074 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7077 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7078 cd & ' jj=',jj,' kk=',kk
7079 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7080 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7081 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7084 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7085 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7088 call transpose2(aa1(1,1),aa1t(1,1))
7089 call transpose2(aa2(1,1),aa2t(1,1))
7092 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7093 & aa1tder(1,1,lll,kkk))
7094 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7095 & aa2tder(1,1,lll,kkk))
7099 C parallel orientation of the two CA-CA-CA frames.
7101 iti=itortyp(itype(i))
7105 itk1=itortyp(itype(k+1))
7106 itj=itortyp(itype(j))
7107 if (l.lt.nres-1) then
7108 itl1=itortyp(itype(l+1))
7112 C A1 kernel(j+1) A2T
7114 cd write (iout,'(3f10.5,5x,3f10.5)')
7115 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7117 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7118 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7119 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7120 C Following matrices are needed only for 6-th order cumulants
7121 IF (wcorr6.gt.0.0d0) THEN
7122 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7123 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7124 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7125 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7126 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7127 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7128 & ADtEAderx(1,1,1,1,1,1))
7130 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7131 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7132 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7133 & ADtEA1derx(1,1,1,1,1,1))
7135 C End 6-th order cumulants
7138 cd write (2,*) 'In calc_eello6'
7140 cd write (2,*) 'iii=',iii
7142 cd write (2,*) 'kkk=',kkk
7144 cd write (2,'(3(2f10.5),5x)')
7145 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7150 call transpose2(EUgder(1,1,k),auxmat(1,1))
7151 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7152 call transpose2(EUg(1,1,k),auxmat(1,1))
7153 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7154 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7158 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7159 & EAEAderx(1,1,lll,kkk,iii,1))
7163 C A1T kernel(i+1) A2
7164 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7165 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7166 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7167 C Following matrices are needed only for 6-th order cumulants
7168 IF (wcorr6.gt.0.0d0) THEN
7169 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7170 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7171 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7172 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7173 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7174 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7175 & ADtEAderx(1,1,1,1,1,2))
7176 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7177 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7178 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7179 & ADtEA1derx(1,1,1,1,1,2))
7181 C End 6-th order cumulants
7182 call transpose2(EUgder(1,1,l),auxmat(1,1))
7183 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7184 call transpose2(EUg(1,1,l),auxmat(1,1))
7185 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7186 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7190 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7191 & EAEAderx(1,1,lll,kkk,iii,2))
7196 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7197 C They are needed only when the fifth- or the sixth-order cumulants are
7199 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7200 call transpose2(AEA(1,1,1),auxmat(1,1))
7201 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7202 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7203 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7204 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7205 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7206 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7207 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7208 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7209 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7210 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7211 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7212 call transpose2(AEA(1,1,2),auxmat(1,1))
7213 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7214 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7215 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7216 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7217 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7218 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7219 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7220 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7221 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7222 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7223 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7224 C Calculate the Cartesian derivatives of the vectors.
7228 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7229 call matvec2(auxmat(1,1),b1(1,iti),
7230 & AEAb1derx(1,lll,kkk,iii,1,1))
7231 call matvec2(auxmat(1,1),Ub2(1,i),
7232 & AEAb2derx(1,lll,kkk,iii,1,1))
7233 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7234 & AEAb1derx(1,lll,kkk,iii,2,1))
7235 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7236 & AEAb2derx(1,lll,kkk,iii,2,1))
7237 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7238 call matvec2(auxmat(1,1),b1(1,itj),
7239 & AEAb1derx(1,lll,kkk,iii,1,2))
7240 call matvec2(auxmat(1,1),Ub2(1,j),
7241 & AEAb2derx(1,lll,kkk,iii,1,2))
7242 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7243 & AEAb1derx(1,lll,kkk,iii,2,2))
7244 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7245 & AEAb2derx(1,lll,kkk,iii,2,2))
7252 C Antiparallel orientation of the two CA-CA-CA frames.
7254 iti=itortyp(itype(i))
7258 itk1=itortyp(itype(k+1))
7259 itl=itortyp(itype(l))
7260 itj=itortyp(itype(j))
7261 if (j.lt.nres-1) then
7262 itj1=itortyp(itype(j+1))
7266 C A2 kernel(j-1)T A1T
7267 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7268 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7269 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7270 C Following matrices are needed only for 6-th order cumulants
7271 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7272 & j.eq.i+4 .and. l.eq.i+3)) THEN
7273 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7274 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7275 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7276 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7277 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7278 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7279 & ADtEAderx(1,1,1,1,1,1))
7280 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7281 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7282 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7283 & ADtEA1derx(1,1,1,1,1,1))
7285 C End 6-th order cumulants
7286 call transpose2(EUgder(1,1,k),auxmat(1,1))
7287 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7288 call transpose2(EUg(1,1,k),auxmat(1,1))
7289 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7290 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7294 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7295 & EAEAderx(1,1,lll,kkk,iii,1))
7299 C A2T kernel(i+1)T A1
7300 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7301 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7302 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7303 C Following matrices are needed only for 6-th order cumulants
7304 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7305 & j.eq.i+4 .and. l.eq.i+3)) THEN
7306 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7307 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7308 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7309 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7310 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7311 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7312 & ADtEAderx(1,1,1,1,1,2))
7313 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7314 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7315 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7316 & ADtEA1derx(1,1,1,1,1,2))
7318 C End 6-th order cumulants
7319 call transpose2(EUgder(1,1,j),auxmat(1,1))
7320 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7321 call transpose2(EUg(1,1,j),auxmat(1,1))
7322 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7323 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7327 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7328 & EAEAderx(1,1,lll,kkk,iii,2))
7333 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7334 C They are needed only when the fifth- or the sixth-order cumulants are
7336 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7337 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7338 call transpose2(AEA(1,1,1),auxmat(1,1))
7339 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7340 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7341 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7342 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7343 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7344 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7345 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7346 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7347 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7348 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7349 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7350 call transpose2(AEA(1,1,2),auxmat(1,1))
7351 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7352 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7353 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7354 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7355 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7356 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7357 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7358 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7359 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7360 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7361 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7362 C Calculate the Cartesian derivatives of the vectors.
7366 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7367 call matvec2(auxmat(1,1),b1(1,iti),
7368 & AEAb1derx(1,lll,kkk,iii,1,1))
7369 call matvec2(auxmat(1,1),Ub2(1,i),
7370 & AEAb2derx(1,lll,kkk,iii,1,1))
7371 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7372 & AEAb1derx(1,lll,kkk,iii,2,1))
7373 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7374 & AEAb2derx(1,lll,kkk,iii,2,1))
7375 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7376 call matvec2(auxmat(1,1),b1(1,itl),
7377 & AEAb1derx(1,lll,kkk,iii,1,2))
7378 call matvec2(auxmat(1,1),Ub2(1,l),
7379 & AEAb2derx(1,lll,kkk,iii,1,2))
7380 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7381 & AEAb1derx(1,lll,kkk,iii,2,2))
7382 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7383 & AEAb2derx(1,lll,kkk,iii,2,2))
7392 C---------------------------------------------------------------------------
7393 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7394 & KK,KKderg,AKA,AKAderg,AKAderx)
7398 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7399 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7400 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7405 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7407 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7410 cd if (lprn) write (2,*) 'In kernel'
7412 cd if (lprn) write (2,*) 'kkk=',kkk
7414 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7415 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7417 cd write (2,*) 'lll=',lll
7418 cd write (2,*) 'iii=1'
7420 cd write (2,'(3(2f10.5),5x)')
7421 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7424 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7425 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7427 cd write (2,*) 'lll=',lll
7428 cd write (2,*) 'iii=2'
7430 cd write (2,'(3(2f10.5),5x)')
7431 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7438 C---------------------------------------------------------------------------
7439 double precision function eello4(i,j,k,l,jj,kk)
7440 implicit real*8 (a-h,o-z)
7441 include 'DIMENSIONS'
7442 include 'COMMON.IOUNITS'
7443 include 'COMMON.CHAIN'
7444 include 'COMMON.DERIV'
7445 include 'COMMON.INTERACT'
7446 include 'COMMON.CONTACTS'
7447 include 'COMMON.TORSION'
7448 include 'COMMON.VAR'
7449 include 'COMMON.GEO'
7450 double precision pizda(2,2),ggg1(3),ggg2(3)
7451 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7455 cd print *,'eello4:',i,j,k,l,jj,kk
7456 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7457 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7458 cold eij=facont_hb(jj,i)
7459 cold ekl=facont_hb(kk,k)
7461 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7462 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7463 gcorr_loc(k-1)=gcorr_loc(k-1)
7464 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7466 gcorr_loc(l-1)=gcorr_loc(l-1)
7467 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7469 gcorr_loc(j-1)=gcorr_loc(j-1)
7470 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7475 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7476 & -EAEAderx(2,2,lll,kkk,iii,1)
7477 cd derx(lll,kkk,iii)=0.0d0
7481 cd gcorr_loc(l-1)=0.0d0
7482 cd gcorr_loc(j-1)=0.0d0
7483 cd gcorr_loc(k-1)=0.0d0
7485 cd write (iout,*)'Contacts have occurred for peptide groups',
7486 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7487 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7488 if (j.lt.nres-1) then
7495 if (l.lt.nres-1) then
7503 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7504 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7505 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7506 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7507 cgrad ghalf=0.5d0*ggg1(ll)
7508 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7509 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7510 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7511 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7512 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7513 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7514 cgrad ghalf=0.5d0*ggg2(ll)
7515 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7516 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7517 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7518 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7519 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7520 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7524 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7529 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7534 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7539 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7543 cd write (2,*) iii,gcorr_loc(iii)
7546 cd write (2,*) 'ekont',ekont
7547 cd write (iout,*) 'eello4',ekont*eel4
7550 C---------------------------------------------------------------------------
7551 double precision function eello5(i,j,k,l,jj,kk)
7552 implicit real*8 (a-h,o-z)
7553 include 'DIMENSIONS'
7554 include 'COMMON.IOUNITS'
7555 include 'COMMON.CHAIN'
7556 include 'COMMON.DERIV'
7557 include 'COMMON.INTERACT'
7558 include 'COMMON.CONTACTS'
7559 include 'COMMON.TORSION'
7560 include 'COMMON.VAR'
7561 include 'COMMON.GEO'
7562 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7563 double precision ggg1(3),ggg2(3)
7564 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7569 C /l\ / \ \ / \ / \ / C
7570 C / \ / \ \ / \ / \ / C
7571 C j| o |l1 | o | o| o | | o |o C
7572 C \ |/k\| |/ \| / |/ \| |/ \| C
7573 C \i/ \ / \ / / \ / \ C
7575 C (I) (II) (III) (IV) C
7577 C eello5_1 eello5_2 eello5_3 eello5_4 C
7579 C Antiparallel chains C
7582 C /j\ / \ \ / \ / \ / C
7583 C / \ / \ \ / \ / \ / C
7584 C j1| o |l | o | o| o | | o |o C
7585 C \ |/k\| |/ \| / |/ \| |/ \| C
7586 C \i/ \ / \ / / \ / \ C
7588 C (I) (II) (III) (IV) C
7590 C eello5_1 eello5_2 eello5_3 eello5_4 C
7592 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7594 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7595 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7600 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7602 itk=itortyp(itype(k))
7603 itl=itortyp(itype(l))
7604 itj=itortyp(itype(j))
7609 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7610 cd & eel5_3_num,eel5_4_num)
7614 derx(lll,kkk,iii)=0.0d0
7618 cd eij=facont_hb(jj,i)
7619 cd ekl=facont_hb(kk,k)
7621 cd write (iout,*)'Contacts have occurred for peptide groups',
7622 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7624 C Contribution from the graph I.
7625 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7626 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7627 call transpose2(EUg(1,1,k),auxmat(1,1))
7628 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7629 vv(1)=pizda(1,1)-pizda(2,2)
7630 vv(2)=pizda(1,2)+pizda(2,1)
7631 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7632 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7633 C Explicit gradient in virtual-dihedral angles.
7634 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7635 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7636 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7637 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7638 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7639 vv(1)=pizda(1,1)-pizda(2,2)
7640 vv(2)=pizda(1,2)+pizda(2,1)
7641 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7642 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7643 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7644 call matmat2(AEAderg(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)
7648 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7649 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7650 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7652 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7653 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7654 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7656 C Cartesian gradient
7660 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7662 vv(1)=pizda(1,1)-pizda(2,2)
7663 vv(2)=pizda(1,2)+pizda(2,1)
7664 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7665 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7666 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7672 C Contribution from graph II
7673 call transpose2(EE(1,1,itk),auxmat(1,1))
7674 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7675 vv(1)=pizda(1,1)+pizda(2,2)
7676 vv(2)=pizda(2,1)-pizda(1,2)
7677 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7678 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7679 C Explicit gradient in virtual-dihedral angles.
7680 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7681 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7682 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7683 vv(1)=pizda(1,1)+pizda(2,2)
7684 vv(2)=pizda(2,1)-pizda(1,2)
7686 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7687 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7688 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7690 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7691 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7692 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7694 C Cartesian gradient
7698 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7700 vv(1)=pizda(1,1)+pizda(2,2)
7701 vv(2)=pizda(2,1)-pizda(1,2)
7702 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7703 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7704 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7712 C Parallel orientation
7713 C Contribution from graph III
7714 call transpose2(EUg(1,1,l),auxmat(1,1))
7715 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7716 vv(1)=pizda(1,1)-pizda(2,2)
7717 vv(2)=pizda(1,2)+pizda(2,1)
7718 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7719 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7720 C Explicit gradient in virtual-dihedral angles.
7721 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7722 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7723 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7724 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7725 vv(1)=pizda(1,1)-pizda(2,2)
7726 vv(2)=pizda(1,2)+pizda(2,1)
7727 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7728 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7729 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7730 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7731 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7732 vv(1)=pizda(1,1)-pizda(2,2)
7733 vv(2)=pizda(1,2)+pizda(2,1)
7734 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7735 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7736 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7737 C Cartesian gradient
7741 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7743 vv(1)=pizda(1,1)-pizda(2,2)
7744 vv(2)=pizda(1,2)+pizda(2,1)
7745 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7746 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7747 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7752 C Contribution from graph IV
7754 call transpose2(EE(1,1,itl),auxmat(1,1))
7755 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7756 vv(1)=pizda(1,1)+pizda(2,2)
7757 vv(2)=pizda(2,1)-pizda(1,2)
7758 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7759 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7760 C Explicit gradient in virtual-dihedral angles.
7761 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7762 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7763 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7764 vv(1)=pizda(1,1)+pizda(2,2)
7765 vv(2)=pizda(2,1)-pizda(1,2)
7766 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7767 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7768 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7769 C Cartesian gradient
7773 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7775 vv(1)=pizda(1,1)+pizda(2,2)
7776 vv(2)=pizda(2,1)-pizda(1,2)
7777 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7778 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7779 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7784 C Antiparallel orientation
7785 C Contribution from graph III
7787 call transpose2(EUg(1,1,j),auxmat(1,1))
7788 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7789 vv(1)=pizda(1,1)-pizda(2,2)
7790 vv(2)=pizda(1,2)+pizda(2,1)
7791 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7792 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7793 C Explicit gradient in virtual-dihedral angles.
7794 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7795 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7796 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7797 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7798 vv(1)=pizda(1,1)-pizda(2,2)
7799 vv(2)=pizda(1,2)+pizda(2,1)
7800 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7801 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7802 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7803 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7804 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7805 vv(1)=pizda(1,1)-pizda(2,2)
7806 vv(2)=pizda(1,2)+pizda(2,1)
7807 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7808 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7809 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7810 C Cartesian gradient
7814 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7816 vv(1)=pizda(1,1)-pizda(2,2)
7817 vv(2)=pizda(1,2)+pizda(2,1)
7818 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7819 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7820 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7825 C Contribution from graph IV
7827 call transpose2(EE(1,1,itj),auxmat(1,1))
7828 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7829 vv(1)=pizda(1,1)+pizda(2,2)
7830 vv(2)=pizda(2,1)-pizda(1,2)
7831 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7832 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7833 C Explicit gradient in virtual-dihedral angles.
7834 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7835 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7836 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7837 vv(1)=pizda(1,1)+pizda(2,2)
7838 vv(2)=pizda(2,1)-pizda(1,2)
7839 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7840 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7841 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7842 C Cartesian gradient
7846 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7848 vv(1)=pizda(1,1)+pizda(2,2)
7849 vv(2)=pizda(2,1)-pizda(1,2)
7850 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7851 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7852 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7858 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7859 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7860 cd write (2,*) 'ijkl',i,j,k,l
7861 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7862 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7864 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7865 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7866 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7867 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7868 if (j.lt.nres-1) then
7875 if (l.lt.nres-1) then
7885 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7886 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7887 C summed up outside the subrouine as for the other subroutines
7888 C handling long-range interactions. The old code is commented out
7889 C with "cgrad" to keep track of changes.
7891 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7892 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7893 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7894 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7895 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7896 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7897 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7898 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7899 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7900 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7902 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7903 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7904 cgrad ghalf=0.5d0*ggg1(ll)
7906 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7907 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7908 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7909 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7910 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7911 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7912 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7913 cgrad ghalf=0.5d0*ggg2(ll)
7915 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7916 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7917 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7918 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7919 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7920 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7925 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7926 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7931 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7932 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7938 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7943 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7947 cd write (2,*) iii,g_corr5_loc(iii)
7950 cd write (2,*) 'ekont',ekont
7951 cd write (iout,*) 'eello5',ekont*eel5
7954 c--------------------------------------------------------------------------
7955 double precision function eello6(i,j,k,l,jj,kk)
7956 implicit real*8 (a-h,o-z)
7957 include 'DIMENSIONS'
7958 include 'COMMON.IOUNITS'
7959 include 'COMMON.CHAIN'
7960 include 'COMMON.DERIV'
7961 include 'COMMON.INTERACT'
7962 include 'COMMON.CONTACTS'
7963 include 'COMMON.TORSION'
7964 include 'COMMON.VAR'
7965 include 'COMMON.GEO'
7966 include 'COMMON.FFIELD'
7967 double precision ggg1(3),ggg2(3)
7968 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7973 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7981 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7982 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7986 derx(lll,kkk,iii)=0.0d0
7990 cd eij=facont_hb(jj,i)
7991 cd ekl=facont_hb(kk,k)
7997 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7998 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7999 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8000 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8001 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8002 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8004 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8005 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8006 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8007 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8008 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8009 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8013 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8015 C If turn contributions are considered, they will be handled separately.
8016 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8017 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8018 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8019 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8020 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8021 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8022 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8024 if (j.lt.nres-1) then
8031 if (l.lt.nres-1) then
8039 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8040 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8041 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8042 cgrad ghalf=0.5d0*ggg1(ll)
8044 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8045 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8046 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8047 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8048 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8049 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8050 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8051 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8052 cgrad ghalf=0.5d0*ggg2(ll)
8053 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8055 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8056 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8057 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8058 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8059 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8060 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8065 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8066 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8071 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8072 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8078 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8083 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8087 cd write (2,*) iii,g_corr6_loc(iii)
8090 cd write (2,*) 'ekont',ekont
8091 cd write (iout,*) 'eello6',ekont*eel6
8094 c--------------------------------------------------------------------------
8095 double precision function eello6_graph1(i,j,k,l,imat,swap)
8096 implicit real*8 (a-h,o-z)
8097 include 'DIMENSIONS'
8098 include 'COMMON.IOUNITS'
8099 include 'COMMON.CHAIN'
8100 include 'COMMON.DERIV'
8101 include 'COMMON.INTERACT'
8102 include 'COMMON.CONTACTS'
8103 include 'COMMON.TORSION'
8104 include 'COMMON.VAR'
8105 include 'COMMON.GEO'
8106 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8110 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8112 C Parallel Antiparallel
8118 C \ j|/k\| / \ |/k\|l /
8123 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8124 itk=itortyp(itype(k))
8125 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8126 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8127 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8128 call transpose2(EUgC(1,1,k),auxmat(1,1))
8129 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8130 vv1(1)=pizda1(1,1)-pizda1(2,2)
8131 vv1(2)=pizda1(1,2)+pizda1(2,1)
8132 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8133 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8134 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8135 s5=scalar2(vv(1),Dtobr2(1,i))
8136 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8137 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8138 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8139 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8140 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8141 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8142 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8143 & +scalar2(vv(1),Dtobr2der(1,i)))
8144 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8145 vv1(1)=pizda1(1,1)-pizda1(2,2)
8146 vv1(2)=pizda1(1,2)+pizda1(2,1)
8147 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8148 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8150 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8151 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8152 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8153 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8154 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8156 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8157 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8158 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8159 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8160 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8162 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8163 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8164 vv1(1)=pizda1(1,1)-pizda1(2,2)
8165 vv1(2)=pizda1(1,2)+pizda1(2,1)
8166 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8167 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8168 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8169 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8178 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8179 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8180 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8181 call transpose2(EUgC(1,1,k),auxmat(1,1))
8182 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8184 vv1(1)=pizda1(1,1)-pizda1(2,2)
8185 vv1(2)=pizda1(1,2)+pizda1(2,1)
8186 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8187 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8188 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8189 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8190 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8191 s5=scalar2(vv(1),Dtobr2(1,i))
8192 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8198 c----------------------------------------------------------------------------
8199 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8200 implicit real*8 (a-h,o-z)
8201 include 'DIMENSIONS'
8202 include 'COMMON.IOUNITS'
8203 include 'COMMON.CHAIN'
8204 include 'COMMON.DERIV'
8205 include 'COMMON.INTERACT'
8206 include 'COMMON.CONTACTS'
8207 include 'COMMON.TORSION'
8208 include 'COMMON.VAR'
8209 include 'COMMON.GEO'
8211 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8212 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8215 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8217 C Parallel Antiparallel C
8223 C \ j|/k\| \ |/k\|l C
8228 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8229 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8230 C AL 7/4/01 s1 would occur in the sixth-order moment,
8231 C but not in a cluster cumulant
8233 s1=dip(1,jj,i)*dip(1,kk,k)
8235 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8236 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8237 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8238 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8239 call transpose2(EUg(1,1,k),auxmat(1,1))
8240 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8241 vv(1)=pizda(1,1)-pizda(2,2)
8242 vv(2)=pizda(1,2)+pizda(2,1)
8243 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8244 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8246 eello6_graph2=-(s1+s2+s3+s4)
8248 eello6_graph2=-(s2+s3+s4)
8251 C Derivatives in gamma(i-1)
8254 s1=dipderg(1,jj,i)*dip(1,kk,k)
8256 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8257 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8258 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8259 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8261 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8263 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8265 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8267 C Derivatives in gamma(k-1)
8269 s1=dip(1,jj,i)*dipderg(1,kk,k)
8271 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8272 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8273 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8274 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8275 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8276 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8277 vv(1)=pizda(1,1)-pizda(2,2)
8278 vv(2)=pizda(1,2)+pizda(2,1)
8279 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8281 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8283 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8285 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8286 C Derivatives in gamma(j-1) or gamma(l-1)
8289 s1=dipderg(3,jj,i)*dip(1,kk,k)
8291 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8292 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8293 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8294 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8295 vv(1)=pizda(1,1)-pizda(2,2)
8296 vv(2)=pizda(1,2)+pizda(2,1)
8297 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8300 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8302 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8305 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8306 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8308 C Derivatives in gamma(l-1) or gamma(j-1)
8311 s1=dip(1,jj,i)*dipderg(3,kk,k)
8313 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8314 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8315 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8316 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8317 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8318 vv(1)=pizda(1,1)-pizda(2,2)
8319 vv(2)=pizda(1,2)+pizda(2,1)
8320 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8323 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8325 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8328 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8329 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8331 C Cartesian derivatives.
8333 write (2,*) 'In eello6_graph2'
8335 write (2,*) 'iii=',iii
8337 write (2,*) 'kkk=',kkk
8339 write (2,'(3(2f10.5),5x)')
8340 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8350 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8352 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8355 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8357 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8358 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8360 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8361 call transpose2(EUg(1,1,k),auxmat(1,1))
8362 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8364 vv(1)=pizda(1,1)-pizda(2,2)
8365 vv(2)=pizda(1,2)+pizda(2,1)
8366 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8367 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8369 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8371 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8374 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8376 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8383 c----------------------------------------------------------------------------
8384 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8385 implicit real*8 (a-h,o-z)
8386 include 'DIMENSIONS'
8387 include 'COMMON.IOUNITS'
8388 include 'COMMON.CHAIN'
8389 include 'COMMON.DERIV'
8390 include 'COMMON.INTERACT'
8391 include 'COMMON.CONTACTS'
8392 include 'COMMON.TORSION'
8393 include 'COMMON.VAR'
8394 include 'COMMON.GEO'
8395 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8397 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8399 C Parallel Antiparallel C
8405 C j|/k\| / |/k\|l / C
8410 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8412 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8413 C energy moment and not to the cluster cumulant.
8414 iti=itortyp(itype(i))
8415 if (j.lt.nres-1) then
8416 itj1=itortyp(itype(j+1))
8420 itk=itortyp(itype(k))
8421 itk1=itortyp(itype(k+1))
8422 if (l.lt.nres-1) then
8423 itl1=itortyp(itype(l+1))
8428 s1=dip(4,jj,i)*dip(4,kk,k)
8430 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8431 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8432 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8433 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8434 call transpose2(EE(1,1,itk),auxmat(1,1))
8435 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8436 vv(1)=pizda(1,1)+pizda(2,2)
8437 vv(2)=pizda(2,1)-pizda(1,2)
8438 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8439 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8440 cd & "sum",-(s2+s3+s4)
8442 eello6_graph3=-(s1+s2+s3+s4)
8444 eello6_graph3=-(s2+s3+s4)
8447 C Derivatives in gamma(k-1)
8448 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8449 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8450 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8451 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8452 C Derivatives in gamma(l-1)
8453 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8454 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8455 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8456 vv(1)=pizda(1,1)+pizda(2,2)
8457 vv(2)=pizda(2,1)-pizda(1,2)
8458 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8459 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8460 C Cartesian derivatives.
8466 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8468 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8471 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8473 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8474 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8476 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8477 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8479 vv(1)=pizda(1,1)+pizda(2,2)
8480 vv(2)=pizda(2,1)-pizda(1,2)
8481 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8483 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8485 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8488 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8490 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8492 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8498 c----------------------------------------------------------------------------
8499 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8500 implicit real*8 (a-h,o-z)
8501 include 'DIMENSIONS'
8502 include 'COMMON.IOUNITS'
8503 include 'COMMON.CHAIN'
8504 include 'COMMON.DERIV'
8505 include 'COMMON.INTERACT'
8506 include 'COMMON.CONTACTS'
8507 include 'COMMON.TORSION'
8508 include 'COMMON.VAR'
8509 include 'COMMON.GEO'
8510 include 'COMMON.FFIELD'
8511 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8512 & auxvec1(2),auxmat1(2,2)
8514 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8516 C Parallel Antiparallel C
8522 C \ j|/k\| \ |/k\|l C
8527 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8529 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8530 C energy moment and not to the cluster cumulant.
8531 cd write (2,*) 'eello_graph4: wturn6',wturn6
8532 iti=itortyp(itype(i))
8533 itj=itortyp(itype(j))
8534 if (j.lt.nres-1) then
8535 itj1=itortyp(itype(j+1))
8539 itk=itortyp(itype(k))
8540 if (k.lt.nres-1) then
8541 itk1=itortyp(itype(k+1))
8545 itl=itortyp(itype(l))
8546 if (l.lt.nres-1) then
8547 itl1=itortyp(itype(l+1))
8551 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8552 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8553 cd & ' itl',itl,' itl1',itl1
8556 s1=dip(3,jj,i)*dip(3,kk,k)
8558 s1=dip(2,jj,j)*dip(2,kk,l)
8561 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8562 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8564 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8565 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8567 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8568 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8570 call transpose2(EUg(1,1,k),auxmat(1,1))
8571 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8572 vv(1)=pizda(1,1)-pizda(2,2)
8573 vv(2)=pizda(2,1)+pizda(1,2)
8574 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8575 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8577 eello6_graph4=-(s1+s2+s3+s4)
8579 eello6_graph4=-(s2+s3+s4)
8581 C Derivatives in gamma(i-1)
8585 s1=dipderg(2,jj,i)*dip(3,kk,k)
8587 s1=dipderg(4,jj,j)*dip(2,kk,l)
8590 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8592 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8593 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8595 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8596 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8598 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8599 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8600 cd write (2,*) 'turn6 derivatives'
8602 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8604 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8608 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8610 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8614 C Derivatives in gamma(k-1)
8617 s1=dip(3,jj,i)*dipderg(2,kk,k)
8619 s1=dip(2,jj,j)*dipderg(4,kk,l)
8622 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8623 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8625 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8626 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8628 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8629 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8631 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8632 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8633 vv(1)=pizda(1,1)-pizda(2,2)
8634 vv(2)=pizda(2,1)+pizda(1,2)
8635 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8636 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8638 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8640 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8644 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8646 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8649 C Derivatives in gamma(j-1) or gamma(l-1)
8650 if (l.eq.j+1 .and. l.gt.1) then
8651 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8652 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8653 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8654 vv(1)=pizda(1,1)-pizda(2,2)
8655 vv(2)=pizda(2,1)+pizda(1,2)
8656 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8657 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8658 else if (j.gt.1) then
8659 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8660 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8661 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8662 vv(1)=pizda(1,1)-pizda(2,2)
8663 vv(2)=pizda(2,1)+pizda(1,2)
8664 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8665 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8666 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8668 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8671 C Cartesian derivatives.
8678 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8680 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8684 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8686 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8690 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8692 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8694 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8695 & b1(1,itj1),auxvec(1))
8696 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8698 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8699 & b1(1,itl1),auxvec(1))
8700 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8702 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8704 vv(1)=pizda(1,1)-pizda(2,2)
8705 vv(2)=pizda(2,1)+pizda(1,2)
8706 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8708 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8710 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8713 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8716 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8719 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8721 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8723 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8727 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8729 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8732 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8734 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8742 c----------------------------------------------------------------------------
8743 double precision function eello_turn6(i,jj,kk)
8744 implicit real*8 (a-h,o-z)
8745 include 'DIMENSIONS'
8746 include 'COMMON.IOUNITS'
8747 include 'COMMON.CHAIN'
8748 include 'COMMON.DERIV'
8749 include 'COMMON.INTERACT'
8750 include 'COMMON.CONTACTS'
8751 include 'COMMON.TORSION'
8752 include 'COMMON.VAR'
8753 include 'COMMON.GEO'
8754 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8755 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8757 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8758 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8759 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8760 C the respective energy moment and not to the cluster cumulant.
8769 iti=itortyp(itype(i))
8770 itk=itortyp(itype(k))
8771 itk1=itortyp(itype(k+1))
8772 itl=itortyp(itype(l))
8773 itj=itortyp(itype(j))
8774 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8775 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
8776 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8781 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8783 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8787 derx_turn(lll,kkk,iii)=0.0d0
8794 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8796 cd write (2,*) 'eello6_5',eello6_5
8798 call transpose2(AEA(1,1,1),auxmat(1,1))
8799 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8800 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8801 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8803 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8804 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8805 s2 = scalar2(b1(1,itk),vtemp1(1))
8807 call transpose2(AEA(1,1,2),atemp(1,1))
8808 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8809 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8810 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8812 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8813 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8814 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8816 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8817 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8818 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8819 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8820 ss13 = scalar2(b1(1,itk),vtemp4(1))
8821 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8823 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8829 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8830 C Derivatives in gamma(i+2)
8834 call transpose2(AEA(1,1,1),auxmatd(1,1))
8835 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8836 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8837 call transpose2(AEAderg(1,1,2),atempd(1,1))
8838 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8839 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8841 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8842 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8843 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8849 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8850 C Derivatives in gamma(i+3)
8852 call transpose2(AEA(1,1,1),auxmatd(1,1))
8853 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8854 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8855 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8857 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8858 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8859 s2d = scalar2(b1(1,itk),vtemp1d(1))
8861 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8862 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8864 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8866 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8867 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8868 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8876 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8877 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8879 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8880 & -0.5d0*ekont*(s2d+s12d)
8882 C Derivatives in gamma(i+4)
8883 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8884 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8885 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8887 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8888 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8889 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8897 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8899 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8901 C Derivatives in gamma(i+5)
8903 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8904 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8905 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8907 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8908 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8909 s2d = scalar2(b1(1,itk),vtemp1d(1))
8911 call transpose2(AEA(1,1,2),atempd(1,1))
8912 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8913 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8915 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8916 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8918 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8919 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8920 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8928 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8929 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8931 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8932 & -0.5d0*ekont*(s2d+s12d)
8934 C Cartesian derivatives
8939 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8940 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8941 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8943 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8944 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8946 s2d = scalar2(b1(1,itk),vtemp1d(1))
8948 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8949 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8950 s8d = -(atempd(1,1)+atempd(2,2))*
8951 & scalar2(cc(1,1,itl),vtemp2(1))
8953 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8955 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8956 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8963 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8966 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8970 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8971 & - 0.5d0*(s8d+s12d)
8973 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8982 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8984 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8985 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8986 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8987 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8988 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8990 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8991 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8992 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8996 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8997 cd & 16*eel_turn6_num
8999 if (j.lt.nres-1) then
9006 if (l.lt.nres-1) then
9014 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9015 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9016 cgrad ghalf=0.5d0*ggg1(ll)
9018 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9019 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9020 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9021 & +ekont*derx_turn(ll,2,1)
9022 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9023 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9024 & +ekont*derx_turn(ll,4,1)
9025 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9026 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9027 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9028 cgrad ghalf=0.5d0*ggg2(ll)
9030 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9031 & +ekont*derx_turn(ll,2,2)
9032 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9033 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9034 & +ekont*derx_turn(ll,4,2)
9035 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9036 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9037 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9042 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9047 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9053 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9058 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9062 cd write (2,*) iii,g_corr6_loc(iii)
9064 eello_turn6=ekont*eel_turn6
9065 cd write (2,*) 'ekont',ekont
9066 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9070 C-----------------------------------------------------------------------------
9071 double precision function scalar(u,v)
9072 !DIR$ INLINEALWAYS scalar
9074 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9077 double precision u(3),v(3)
9078 cd double precision sc
9086 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9089 crc-------------------------------------------------
9090 SUBROUTINE MATVEC2(A1,V1,V2)
9091 !DIR$ INLINEALWAYS MATVEC2
9093 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9095 implicit real*8 (a-h,o-z)
9096 include 'DIMENSIONS'
9097 DIMENSION A1(2,2),V1(2),V2(2)
9101 c 3 VI=VI+A1(I,K)*V1(K)
9105 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9106 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9111 C---------------------------------------
9112 SUBROUTINE MATMAT2(A1,A2,A3)
9114 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9116 implicit real*8 (a-h,o-z)
9117 include 'DIMENSIONS'
9118 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9119 c DIMENSION AI3(2,2)
9123 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9129 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9130 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9131 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9132 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9140 c-------------------------------------------------------------------------
9141 double precision function scalar2(u,v)
9142 !DIR$ INLINEALWAYS scalar2
9144 double precision u(2),v(2)
9147 scalar2=u(1)*v(1)+u(2)*v(2)
9151 C-----------------------------------------------------------------------------
9153 subroutine transpose2(a,at)
9154 !DIR$ INLINEALWAYS transpose2
9156 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9159 double precision a(2,2),at(2,2)
9166 c--------------------------------------------------------------------------
9167 subroutine transpose(n,a,at)
9170 double precision a(n,n),at(n,n)
9178 C---------------------------------------------------------------------------
9179 subroutine prodmat3(a1,a2,kk,transp,prod)
9180 !DIR$ INLINEALWAYS prodmat3
9182 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9186 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9188 crc double precision auxmat(2,2),prod_(2,2)
9191 crc call transpose2(kk(1,1),auxmat(1,1))
9192 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9193 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9195 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9196 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9197 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9198 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9199 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9200 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9201 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9202 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9205 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9206 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9208 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9209 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9210 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9211 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9212 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9213 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9214 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9215 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9218 c call transpose2(a2(1,1),a2t(1,1))
9221 crc print *,((prod_(i,j),i=1,2),j=1,2)
9222 crc print *,((prod(i,j),i=1,2),j=1,2)