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)
4931 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4932 & i,theta(i)*rad2deg,phii*rad2deg,
4933 & phii1*rad2deg,ethetai
4934 etheta=etheta+ethetai
4935 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4936 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4937 gloc(nphi+i-2,icg)=wang*dethetai
4943 c-----------------------------------------------------------------------------
4944 subroutine esc(escloc)
4945 C Calculate the local energy of a side chain and its derivatives in the
4946 C corresponding virtual-bond valence angles THETA and the spherical angles
4948 implicit real*8 (a-h,o-z)
4949 include 'DIMENSIONS'
4950 include 'COMMON.GEO'
4951 include 'COMMON.LOCAL'
4952 include 'COMMON.VAR'
4953 include 'COMMON.INTERACT'
4954 include 'COMMON.DERIV'
4955 include 'COMMON.CHAIN'
4956 include 'COMMON.IOUNITS'
4957 include 'COMMON.NAMES'
4958 include 'COMMON.FFIELD'
4959 include 'COMMON.CONTROL'
4960 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4961 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4962 common /sccalc/ time11,time12,time112,theti,it,nlobit
4965 c write (iout,'(a)') 'ESC'
4966 do i=loc_start,loc_end
4968 if (it.eq.10) goto 1
4970 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4971 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4972 theti=theta(i+1)-pipol
4977 if (x(2).gt.pi-delta) then
4981 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4983 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4984 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4986 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4987 & ddersc0(1),dersc(1))
4988 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4989 & ddersc0(3),dersc(3))
4991 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4993 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4994 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4995 & dersc0(2),esclocbi,dersc02)
4996 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4998 call splinthet(x(2),0.5d0*delta,ss,ssd)
5003 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5005 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5006 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5008 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5010 c write (iout,*) escloci
5011 else if (x(2).lt.delta) then
5015 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5017 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5018 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5020 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5021 & ddersc0(1),dersc(1))
5022 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5023 & ddersc0(3),dersc(3))
5025 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5027 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5028 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5029 & dersc0(2),esclocbi,dersc02)
5030 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5035 call splinthet(x(2),0.5d0*delta,ss,ssd)
5037 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5039 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5040 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5042 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5043 c write (iout,*) escloci
5045 call enesc(x,escloci,dersc,ddummy,.false.)
5048 escloc=escloc+escloci
5049 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5050 & 'escloc',i,escloci
5051 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5053 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5055 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5056 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5061 C---------------------------------------------------------------------------
5062 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5063 implicit real*8 (a-h,o-z)
5064 include 'DIMENSIONS'
5065 include 'COMMON.GEO'
5066 include 'COMMON.LOCAL'
5067 include 'COMMON.IOUNITS'
5068 common /sccalc/ time11,time12,time112,theti,it,nlobit
5069 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5070 double precision contr(maxlob,-1:1)
5072 c write (iout,*) 'it=',it,' nlobit=',nlobit
5076 if (mixed) ddersc(j)=0.0d0
5080 C Because of periodicity of the dependence of the SC energy in omega we have
5081 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5082 C To avoid underflows, first compute & store the exponents.
5090 z(k)=x(k)-censc(k,j,it)
5095 Axk=Axk+gaussc(l,k,j,it)*z(l)
5101 expfac=expfac+Ax(k,j,iii)*z(k)
5109 C As in the case of ebend, we want to avoid underflows in exponentiation and
5110 C subsequent NaNs and INFs in energy calculation.
5111 C Find the largest exponent
5115 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5119 cd print *,'it=',it,' emin=',emin
5121 C Compute the contribution to SC energy and derivatives
5126 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5127 if(adexp.ne.adexp) adexp=1.0
5130 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5132 cd print *,'j=',j,' expfac=',expfac
5133 escloc_i=escloc_i+expfac
5135 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5139 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5140 & +gaussc(k,2,j,it))*expfac
5147 dersc(1)=dersc(1)/cos(theti)**2
5148 ddersc(1)=ddersc(1)/cos(theti)**2
5151 escloci=-(dlog(escloc_i)-emin)
5153 dersc(j)=dersc(j)/escloc_i
5157 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5162 C------------------------------------------------------------------------------
5163 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5164 implicit real*8 (a-h,o-z)
5165 include 'DIMENSIONS'
5166 include 'COMMON.GEO'
5167 include 'COMMON.LOCAL'
5168 include 'COMMON.IOUNITS'
5169 common /sccalc/ time11,time12,time112,theti,it,nlobit
5170 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5171 double precision contr(maxlob)
5182 z(k)=x(k)-censc(k,j,it)
5188 Axk=Axk+gaussc(l,k,j,it)*z(l)
5194 expfac=expfac+Ax(k,j)*z(k)
5199 C As in the case of ebend, we want to avoid underflows in exponentiation and
5200 C subsequent NaNs and INFs in energy calculation.
5201 C Find the largest exponent
5204 if (emin.gt.contr(j)) emin=contr(j)
5208 C Compute the contribution to SC energy and derivatives
5212 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5213 escloc_i=escloc_i+expfac
5215 dersc(k)=dersc(k)+Ax(k,j)*expfac
5217 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5218 & +gaussc(1,2,j,it))*expfac
5222 dersc(1)=dersc(1)/cos(theti)**2
5223 dersc12=dersc12/cos(theti)**2
5224 escloci=-(dlog(escloc_i)-emin)
5226 dersc(j)=dersc(j)/escloc_i
5228 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5232 c----------------------------------------------------------------------------------
5233 subroutine esc(escloc)
5234 C Calculate the local energy of a side chain and its derivatives in the
5235 C corresponding virtual-bond valence angles THETA and the spherical angles
5236 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5237 C added by Urszula Kozlowska. 07/11/2007
5239 implicit real*8 (a-h,o-z)
5240 include 'DIMENSIONS'
5241 include 'COMMON.GEO'
5242 include 'COMMON.LOCAL'
5243 include 'COMMON.VAR'
5244 include 'COMMON.SCROT'
5245 include 'COMMON.INTERACT'
5246 include 'COMMON.DERIV'
5247 include 'COMMON.CHAIN'
5248 include 'COMMON.IOUNITS'
5249 include 'COMMON.NAMES'
5250 include 'COMMON.FFIELD'
5251 include 'COMMON.CONTROL'
5252 include 'COMMON.VECTORS'
5253 double precision x_prime(3),y_prime(3),z_prime(3)
5254 & , sumene,dsc_i,dp2_i,x(65),
5255 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5256 & de_dxx,de_dyy,de_dzz,de_dt
5257 double precision s1_t,s1_6_t,s2_t,s2_6_t
5259 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5260 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5261 & dt_dCi(3),dt_dCi1(3)
5262 common /sccalc/ time11,time12,time112,theti,it,nlobit
5265 do i=loc_start,loc_end
5266 costtab(i+1) =dcos(theta(i+1))
5267 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5268 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5269 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5270 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5271 cosfac=dsqrt(cosfac2)
5272 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5273 sinfac=dsqrt(sinfac2)
5275 if (it.eq.10) goto 1
5277 C Compute the axes of tghe local cartesian coordinates system; store in
5278 c x_prime, y_prime and z_prime
5285 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5286 C & dc_norm(3,i+nres)
5288 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5289 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5292 z_prime(j) = -uz(j,i-1)
5295 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5296 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5297 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5298 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5299 c & " xy",scalar(x_prime(1),y_prime(1)),
5300 c & " xz",scalar(x_prime(1),z_prime(1)),
5301 c & " yy",scalar(y_prime(1),y_prime(1)),
5302 c & " yz",scalar(y_prime(1),z_prime(1)),
5303 c & " zz",scalar(z_prime(1),z_prime(1))
5305 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5306 C to local coordinate system. Store in xx, yy, zz.
5312 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5313 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5314 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5321 C Compute the energy of the ith side cbain
5323 c write (2,*) "xx",xx," yy",yy," zz",zz
5326 x(j) = sc_parmin(j,it)
5329 Cc diagnostics - remove later
5331 yy1 = dsin(alph(2))*dcos(omeg(2))
5332 zz1 = -dsin(alph(2))*dsin(omeg(2))
5333 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5334 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5336 C," --- ", xx_w,yy_w,zz_w
5339 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5340 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5342 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5343 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5345 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5346 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5347 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5348 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5349 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5351 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5352 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5353 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5354 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5355 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5357 dsc_i = 0.743d0+x(61)
5359 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5360 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5361 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5362 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5363 s1=(1+x(63))/(0.1d0 + dscp1)
5364 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5365 s2=(1+x(65))/(0.1d0 + dscp2)
5366 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5367 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5368 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5369 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5371 c & dscp1,dscp2,sumene
5372 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5373 escloc = escloc + sumene
5374 c write (2,*) "i",i," escloc",sumene,escloc
5377 C This section to check the numerical derivatives of the energy of ith side
5378 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5379 C #define DEBUG in the code to turn it on.
5381 write (2,*) "sumene =",sumene
5385 write (2,*) xx,yy,zz
5386 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5387 de_dxx_num=(sumenep-sumene)/aincr
5389 write (2,*) "xx+ sumene from enesc=",sumenep
5392 write (2,*) xx,yy,zz
5393 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5394 de_dyy_num=(sumenep-sumene)/aincr
5396 write (2,*) "yy+ sumene from enesc=",sumenep
5399 write (2,*) xx,yy,zz
5400 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5401 de_dzz_num=(sumenep-sumene)/aincr
5403 write (2,*) "zz+ sumene from enesc=",sumenep
5404 costsave=cost2tab(i+1)
5405 sintsave=sint2tab(i+1)
5406 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5407 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5408 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5409 de_dt_num=(sumenep-sumene)/aincr
5410 write (2,*) " t+ sumene from enesc=",sumenep
5411 cost2tab(i+1)=costsave
5412 sint2tab(i+1)=sintsave
5413 C End of diagnostics section.
5416 C Compute the gradient of esc
5418 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5419 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5420 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5421 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5422 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5423 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5424 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5425 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5426 pom1=(sumene3*sint2tab(i+1)+sumene1)
5427 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5428 pom2=(sumene4*cost2tab(i+1)+sumene2)
5429 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5430 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5431 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5432 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5434 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5435 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5436 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5438 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5439 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5440 & +(pom1+pom2)*pom_dx
5442 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5445 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5446 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5447 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5449 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5450 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5451 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5452 & +x(59)*zz**2 +x(60)*xx*zz
5453 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5454 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5455 & +(pom1-pom2)*pom_dy
5457 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5460 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5461 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5462 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5463 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5464 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5465 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5466 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5467 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5469 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5472 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5473 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5474 & +pom1*pom_dt1+pom2*pom_dt2
5476 write(2,*), "de_dt = ", de_dt,de_dt_num
5480 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5481 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5482 cosfac2xx=cosfac2*xx
5483 sinfac2yy=sinfac2*yy
5485 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5487 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5489 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5490 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5491 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5492 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5493 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5494 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5495 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5496 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5497 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5498 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5502 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5503 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5506 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5507 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5508 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5510 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5511 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5515 dXX_Ctab(k,i)=dXX_Ci(k)
5516 dXX_C1tab(k,i)=dXX_Ci1(k)
5517 dYY_Ctab(k,i)=dYY_Ci(k)
5518 dYY_C1tab(k,i)=dYY_Ci1(k)
5519 dZZ_Ctab(k,i)=dZZ_Ci(k)
5520 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5521 dXX_XYZtab(k,i)=dXX_XYZ(k)
5522 dYY_XYZtab(k,i)=dYY_XYZ(k)
5523 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5527 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5528 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5529 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5530 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5531 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5533 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5534 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5535 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5536 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5537 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5538 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5539 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5540 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5542 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5543 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5545 C to check gradient call subroutine check_grad
5551 c------------------------------------------------------------------------------
5552 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5554 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5555 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5556 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5557 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5559 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5560 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5562 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5563 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5564 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5565 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5566 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5568 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5569 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5570 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5571 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5572 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5574 dsc_i = 0.743d0+x(61)
5576 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5577 & *(xx*cost2+yy*sint2))
5578 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5579 & *(xx*cost2-yy*sint2))
5580 s1=(1+x(63))/(0.1d0 + dscp1)
5581 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5582 s2=(1+x(65))/(0.1d0 + dscp2)
5583 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5584 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5585 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5590 c------------------------------------------------------------------------------
5591 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5593 C This procedure calculates two-body contact function g(rij) and its derivative:
5596 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5599 C where x=(rij-r0ij)/delta
5601 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5604 double precision rij,r0ij,eps0ij,fcont,fprimcont
5605 double precision x,x2,x4,delta
5609 if (x.lt.-1.0D0) then
5612 else if (x.le.1.0D0) then
5615 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5616 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5623 c------------------------------------------------------------------------------
5624 subroutine splinthet(theti,delta,ss,ssder)
5625 implicit real*8 (a-h,o-z)
5626 include 'DIMENSIONS'
5627 include 'COMMON.VAR'
5628 include 'COMMON.GEO'
5631 if (theti.gt.pipol) then
5632 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5634 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5639 c------------------------------------------------------------------------------
5640 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5642 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5643 double precision ksi,ksi2,ksi3,a1,a2,a3
5644 a1=fprim0*delta/(f1-f0)
5650 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5651 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5654 c------------------------------------------------------------------------------
5655 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5657 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5658 double precision ksi,ksi2,ksi3,a1,a2,a3
5663 a2=3*(f1x-f0x)-2*fprim0x*delta
5664 a3=fprim0x*delta-2*(f1x-f0x)
5665 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5668 C-----------------------------------------------------------------------------
5670 C-----------------------------------------------------------------------------
5671 subroutine etor(etors,edihcnstr)
5672 implicit real*8 (a-h,o-z)
5673 include 'DIMENSIONS'
5674 include 'COMMON.VAR'
5675 include 'COMMON.GEO'
5676 include 'COMMON.LOCAL'
5677 include 'COMMON.TORSION'
5678 include 'COMMON.INTERACT'
5679 include 'COMMON.DERIV'
5680 include 'COMMON.CHAIN'
5681 include 'COMMON.NAMES'
5682 include 'COMMON.IOUNITS'
5683 include 'COMMON.FFIELD'
5684 include 'COMMON.TORCNSTR'
5685 include 'COMMON.CONTROL'
5687 C Set lprn=.true. for debugging
5691 do i=iphi_start,iphi_end
5693 itori=itortyp(itype(i-2))
5694 itori1=itortyp(itype(i-1))
5697 C Proline-Proline pair is a special case...
5698 if (itori.eq.3 .and. itori1.eq.3) then
5699 if (phii.gt.-dwapi3) then
5701 fac=1.0D0/(1.0D0-cosphi)
5702 etorsi=v1(1,3,3)*fac
5703 etorsi=etorsi+etorsi
5704 etors=etors+etorsi-v1(1,3,3)
5705 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5706 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5709 v1ij=v1(j+1,itori,itori1)
5710 v2ij=v2(j+1,itori,itori1)
5713 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5714 if (energy_dec) etors_ii=etors_ii+
5715 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5716 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5720 v1ij=v1(j,itori,itori1)
5721 v2ij=v2(j,itori,itori1)
5724 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5725 if (energy_dec) etors_ii=etors_ii+
5726 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5727 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5730 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5733 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5734 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5735 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5736 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5737 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5739 ! 6/20/98 - dihedral angle constraints
5742 itori=idih_constr(i)
5745 if (difi.gt.drange(i)) then
5747 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5748 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5749 else if (difi.lt.-drange(i)) then
5751 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5752 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5754 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5755 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5757 ! write (iout,*) 'edihcnstr',edihcnstr
5760 c------------------------------------------------------------------------------
5761 subroutine etor_d(etors_d)
5765 c----------------------------------------------------------------------------
5767 subroutine etor(etors,edihcnstr)
5768 implicit real*8 (a-h,o-z)
5769 include 'DIMENSIONS'
5770 include 'COMMON.VAR'
5771 include 'COMMON.GEO'
5772 include 'COMMON.LOCAL'
5773 include 'COMMON.TORSION'
5774 include 'COMMON.INTERACT'
5775 include 'COMMON.DERIV'
5776 include 'COMMON.CHAIN'
5777 include 'COMMON.NAMES'
5778 include 'COMMON.IOUNITS'
5779 include 'COMMON.FFIELD'
5780 include 'COMMON.TORCNSTR'
5781 include 'COMMON.CONTROL'
5783 C Set lprn=.true. for debugging
5787 do i=iphi_start,iphi_end
5789 itori=itortyp(itype(i-2))
5790 itori1=itortyp(itype(i-1))
5793 C Regular cosine and sine terms
5794 do j=1,nterm(itori,itori1)
5795 v1ij=v1(j,itori,itori1)
5796 v2ij=v2(j,itori,itori1)
5799 etors=etors+v1ij*cosphi+v2ij*sinphi
5800 if (energy_dec) etors_ii=etors_ii+
5801 & v1ij*cosphi+v2ij*sinphi
5802 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5806 C E = SUM ----------------------------------- - v1
5807 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5809 cosphi=dcos(0.5d0*phii)
5810 sinphi=dsin(0.5d0*phii)
5811 do j=1,nlor(itori,itori1)
5812 vl1ij=vlor1(j,itori,itori1)
5813 vl2ij=vlor2(j,itori,itori1)
5814 vl3ij=vlor3(j,itori,itori1)
5815 pom=vl2ij*cosphi+vl3ij*sinphi
5816 pom1=1.0d0/(pom*pom+1.0d0)
5817 etors=etors+vl1ij*pom1
5818 if (energy_dec) etors_ii=etors_ii+
5821 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5823 C Subtract the constant term
5824 etors=etors-v0(itori,itori1)
5825 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5826 & 'etor',i,etors_ii-v0(itori,itori1)
5828 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5829 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5830 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5831 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5832 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5834 ! 6/20/98 - dihedral angle constraints
5836 c do i=1,ndih_constr
5837 do i=idihconstr_start,idihconstr_end
5838 itori=idih_constr(i)
5840 difi=pinorm(phii-phi0(i))
5841 if (difi.gt.drange(i)) then
5843 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5844 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5845 else if (difi.lt.-drange(i)) then
5847 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5848 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5852 c write (iout,*) "gloci", gloc(i-3,icg)
5853 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5854 cd & rad2deg*phi0(i), rad2deg*drange(i),
5855 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5857 cd write (iout,*) 'edihcnstr',edihcnstr
5860 c----------------------------------------------------------------------------
5861 subroutine etor_d(etors_d)
5862 C 6/23/01 Compute double torsional energy
5863 implicit real*8 (a-h,o-z)
5864 include 'DIMENSIONS'
5865 include 'COMMON.VAR'
5866 include 'COMMON.GEO'
5867 include 'COMMON.LOCAL'
5868 include 'COMMON.TORSION'
5869 include 'COMMON.INTERACT'
5870 include 'COMMON.DERIV'
5871 include 'COMMON.CHAIN'
5872 include 'COMMON.NAMES'
5873 include 'COMMON.IOUNITS'
5874 include 'COMMON.FFIELD'
5875 include 'COMMON.TORCNSTR'
5877 C Set lprn=.true. for debugging
5881 do i=iphid_start,iphid_end
5882 itori=itortyp(itype(i-2))
5883 itori1=itortyp(itype(i-1))
5884 itori2=itortyp(itype(i))
5889 do j=1,ntermd_1(itori,itori1,itori2)
5890 v1cij=v1c(1,j,itori,itori1,itori2)
5891 v1sij=v1s(1,j,itori,itori1,itori2)
5892 v2cij=v1c(2,j,itori,itori1,itori2)
5893 v2sij=v1s(2,j,itori,itori1,itori2)
5894 cosphi1=dcos(j*phii)
5895 sinphi1=dsin(j*phii)
5896 cosphi2=dcos(j*phii1)
5897 sinphi2=dsin(j*phii1)
5898 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5899 & v2cij*cosphi2+v2sij*sinphi2
5900 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5901 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5903 do k=2,ntermd_2(itori,itori1,itori2)
5905 v1cdij = v2c(k,l,itori,itori1,itori2)
5906 v2cdij = v2c(l,k,itori,itori1,itori2)
5907 v1sdij = v2s(k,l,itori,itori1,itori2)
5908 v2sdij = v2s(l,k,itori,itori1,itori2)
5909 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5910 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5911 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5912 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5913 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5914 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5915 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5916 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5917 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5918 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5921 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5922 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5923 c write (iout,*) "gloci", gloc(i-3,icg)
5928 c------------------------------------------------------------------------------
5929 subroutine eback_sc_corr(esccor)
5930 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5931 c conformational states; temporarily implemented as differences
5932 c between UNRES torsional potentials (dependent on three types of
5933 c residues) and the torsional potentials dependent on all 20 types
5934 c of residues computed from AM1 energy surfaces of terminally-blocked
5935 c amino-acid residues.
5936 implicit real*8 (a-h,o-z)
5937 include 'DIMENSIONS'
5938 include 'COMMON.VAR'
5939 include 'COMMON.GEO'
5940 include 'COMMON.LOCAL'
5941 include 'COMMON.TORSION'
5942 include 'COMMON.SCCOR'
5943 include 'COMMON.INTERACT'
5944 include 'COMMON.DERIV'
5945 include 'COMMON.CHAIN'
5946 include 'COMMON.NAMES'
5947 include 'COMMON.IOUNITS'
5948 include 'COMMON.FFIELD'
5949 include 'COMMON.CONTROL'
5951 C Set lprn=.true. for debugging
5954 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5956 do i=itau_start,itau_end
5958 isccori=isccortyp(itype(i-2))
5959 isccori1=isccortyp(itype(i-1))
5961 cccc Added 9 May 2012
5962 cc Tauangle is torsional engle depending on the value of first digit
5963 c(see comment below)
5964 cc Omicron is flat angle depending on the value of first digit
5965 c(see comment below)
5968 do intertyp=1,3 !intertyp
5969 cc Added 09 May 2012 (Adasko)
5970 cc Intertyp means interaction type of backbone mainchain correlation:
5971 c 1 = SC...Ca...Ca...Ca
5972 c 2 = Ca...Ca...Ca...SC
5973 c 3 = SC...Ca...Ca...SCi
5975 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5976 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
5977 & (itype(i-1).eq.21)))
5978 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5979 & .or.(itype(i-2).eq.21)))
5980 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5981 & (itype(i-1).eq.21)))) cycle
5982 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
5983 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
5985 do j=1,nterm_sccor(isccori,isccori1)
5986 v1ij=v1sccor(j,intertyp,isccori,isccori1)
5987 v2ij=v2sccor(j,intertyp,isccori,isccori1)
5988 cosphi=dcos(j*tauangle(intertyp,i))
5989 sinphi=dsin(j*tauangle(intertyp,i))
5990 esccor=esccor+v1ij*cosphi+v2ij*sinphi
5991 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5993 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
5994 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
5995 c &gloc_sc(intertyp,i-3,icg)
5997 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5998 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5999 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
6000 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6001 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6005 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6009 c----------------------------------------------------------------------------
6010 subroutine multibody(ecorr)
6011 C This subroutine calculates multi-body contributions to energy following
6012 C the idea of Skolnick et al. If side chains I and J make a contact and
6013 C at the same time side chains I+1 and J+1 make a contact, an extra
6014 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6015 implicit real*8 (a-h,o-z)
6016 include 'DIMENSIONS'
6017 include 'COMMON.IOUNITS'
6018 include 'COMMON.DERIV'
6019 include 'COMMON.INTERACT'
6020 include 'COMMON.CONTACTS'
6021 double precision gx(3),gx1(3)
6024 C Set lprn=.true. for debugging
6028 write (iout,'(a)') 'Contact function values:'
6030 write (iout,'(i2,20(1x,i2,f10.5))')
6031 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6046 num_conti=num_cont(i)
6047 num_conti1=num_cont(i1)
6052 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6053 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6054 cd & ' ishift=',ishift
6055 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6056 C The system gains extra energy.
6057 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6058 endif ! j1==j+-ishift
6067 c------------------------------------------------------------------------------
6068 double precision function esccorr(i,j,k,l,jj,kk)
6069 implicit real*8 (a-h,o-z)
6070 include 'DIMENSIONS'
6071 include 'COMMON.IOUNITS'
6072 include 'COMMON.DERIV'
6073 include 'COMMON.INTERACT'
6074 include 'COMMON.CONTACTS'
6075 double precision gx(3),gx1(3)
6080 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6081 C Calculate the multi-body contribution to energy.
6082 C Calculate multi-body contributions to the gradient.
6083 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6084 cd & k,l,(gacont(m,kk,k),m=1,3)
6086 gx(m) =ekl*gacont(m,jj,i)
6087 gx1(m)=eij*gacont(m,kk,k)
6088 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6089 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6090 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6091 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6095 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6100 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6106 c------------------------------------------------------------------------------
6107 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6108 C This subroutine calculates multi-body contributions to hydrogen-bonding
6109 implicit real*8 (a-h,o-z)
6110 include 'DIMENSIONS'
6111 include 'COMMON.IOUNITS'
6114 parameter (max_cont=maxconts)
6115 parameter (max_dim=26)
6116 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6117 double precision zapas(max_dim,maxconts,max_fg_procs),
6118 & zapas_recv(max_dim,maxconts,max_fg_procs)
6119 common /przechowalnia/ zapas
6120 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6121 & status_array(MPI_STATUS_SIZE,maxconts*2)
6123 include 'COMMON.SETUP'
6124 include 'COMMON.FFIELD'
6125 include 'COMMON.DERIV'
6126 include 'COMMON.INTERACT'
6127 include 'COMMON.CONTACTS'
6128 include 'COMMON.CONTROL'
6129 include 'COMMON.LOCAL'
6130 double precision gx(3),gx1(3),time00
6133 C Set lprn=.true. for debugging
6138 if (nfgtasks.le.1) goto 30
6140 write (iout,'(a)') 'Contact function values before RECEIVE:'
6142 write (iout,'(2i3,50(1x,i2,f5.2))')
6143 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6144 & j=1,num_cont_hb(i))
6148 do i=1,ntask_cont_from
6151 do i=1,ntask_cont_to
6154 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6156 C Make the list of contacts to send to send to other procesors
6157 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6159 do i=iturn3_start,iturn3_end
6160 c write (iout,*) "make contact list turn3",i," num_cont",
6162 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6164 do i=iturn4_start,iturn4_end
6165 c write (iout,*) "make contact list turn4",i," num_cont",
6167 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6171 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6173 do j=1,num_cont_hb(i)
6176 iproc=iint_sent_local(k,jjc,ii)
6177 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6178 if (iproc.gt.0) then
6179 ncont_sent(iproc)=ncont_sent(iproc)+1
6180 nn=ncont_sent(iproc)
6182 zapas(2,nn,iproc)=jjc
6183 zapas(3,nn,iproc)=facont_hb(j,i)
6184 zapas(4,nn,iproc)=ees0p(j,i)
6185 zapas(5,nn,iproc)=ees0m(j,i)
6186 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6187 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6188 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6189 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6190 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6191 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6192 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6193 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6194 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6195 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6196 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6197 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6198 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6199 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6200 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6201 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6202 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6203 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6204 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6205 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6206 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6213 & "Numbers of contacts to be sent to other processors",
6214 & (ncont_sent(i),i=1,ntask_cont_to)
6215 write (iout,*) "Contacts sent"
6216 do ii=1,ntask_cont_to
6218 iproc=itask_cont_to(ii)
6219 write (iout,*) nn," contacts to processor",iproc,
6220 & " of CONT_TO_COMM group"
6222 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6230 CorrelID1=nfgtasks+fg_rank+1
6232 C Receive the numbers of needed contacts from other processors
6233 do ii=1,ntask_cont_from
6234 iproc=itask_cont_from(ii)
6236 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6237 & FG_COMM,req(ireq),IERR)
6239 c write (iout,*) "IRECV ended"
6241 C Send the number of contacts needed by other processors
6242 do ii=1,ntask_cont_to
6243 iproc=itask_cont_to(ii)
6245 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6246 & FG_COMM,req(ireq),IERR)
6248 c write (iout,*) "ISEND ended"
6249 c write (iout,*) "number of requests (nn)",ireq
6252 & call MPI_Waitall(ireq,req,status_array,ierr)
6254 c & "Numbers of contacts to be received from other processors",
6255 c & (ncont_recv(i),i=1,ntask_cont_from)
6259 do ii=1,ntask_cont_from
6260 iproc=itask_cont_from(ii)
6262 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6263 c & " of CONT_TO_COMM group"
6267 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6268 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6269 c write (iout,*) "ireq,req",ireq,req(ireq)
6272 C Send the contacts to processors that need them
6273 do ii=1,ntask_cont_to
6274 iproc=itask_cont_to(ii)
6276 c write (iout,*) nn," contacts to processor",iproc,
6277 c & " of CONT_TO_COMM group"
6280 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6281 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6282 c write (iout,*) "ireq,req",ireq,req(ireq)
6284 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6288 c write (iout,*) "number of requests (contacts)",ireq
6289 c write (iout,*) "req",(req(i),i=1,4)
6292 & call MPI_Waitall(ireq,req,status_array,ierr)
6293 do iii=1,ntask_cont_from
6294 iproc=itask_cont_from(iii)
6297 write (iout,*) "Received",nn," contacts from processor",iproc,
6298 & " of CONT_FROM_COMM group"
6301 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6306 ii=zapas_recv(1,i,iii)
6307 c Flag the received contacts to prevent double-counting
6308 jj=-zapas_recv(2,i,iii)
6309 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6311 nnn=num_cont_hb(ii)+1
6314 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6315 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6316 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6317 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6318 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6319 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6320 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6321 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6322 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6323 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6324 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6325 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6326 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6327 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6328 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6329 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6330 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6331 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6332 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6333 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6334 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6335 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6336 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6337 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6342 write (iout,'(a)') 'Contact function values after receive:'
6344 write (iout,'(2i3,50(1x,i3,f5.2))')
6345 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6346 & j=1,num_cont_hb(i))
6353 write (iout,'(a)') 'Contact function values:'
6355 write (iout,'(2i3,50(1x,i3,f5.2))')
6356 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6357 & j=1,num_cont_hb(i))
6361 C Remove the loop below after debugging !!!
6368 C Calculate the local-electrostatic correlation terms
6369 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6371 num_conti=num_cont_hb(i)
6372 num_conti1=num_cont_hb(i+1)
6379 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6380 c & ' jj=',jj,' kk=',kk
6381 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6382 & .or. j.lt.0 .and. j1.gt.0) .and.
6383 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6384 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6385 C The system gains extra energy.
6386 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6387 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6388 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6390 else if (j1.eq.j) then
6391 C Contacts I-J and I-(J+1) occur simultaneously.
6392 C The system loses extra energy.
6393 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6398 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6399 c & ' jj=',jj,' kk=',kk
6401 C Contacts I-J and (I+1)-J occur simultaneously.
6402 C The system loses extra energy.
6403 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6410 c------------------------------------------------------------------------------
6411 subroutine add_hb_contact(ii,jj,itask)
6412 implicit real*8 (a-h,o-z)
6413 include "DIMENSIONS"
6414 include "COMMON.IOUNITS"
6417 parameter (max_cont=maxconts)
6418 parameter (max_dim=26)
6419 include "COMMON.CONTACTS"
6420 double precision zapas(max_dim,maxconts,max_fg_procs),
6421 & zapas_recv(max_dim,maxconts,max_fg_procs)
6422 common /przechowalnia/ zapas
6423 integer i,j,ii,jj,iproc,itask(4),nn
6424 c write (iout,*) "itask",itask
6427 if (iproc.gt.0) then
6428 do j=1,num_cont_hb(ii)
6430 c write (iout,*) "i",ii," j",jj," jjc",jjc
6432 ncont_sent(iproc)=ncont_sent(iproc)+1
6433 nn=ncont_sent(iproc)
6434 zapas(1,nn,iproc)=ii
6435 zapas(2,nn,iproc)=jjc
6436 zapas(3,nn,iproc)=facont_hb(j,ii)
6437 zapas(4,nn,iproc)=ees0p(j,ii)
6438 zapas(5,nn,iproc)=ees0m(j,ii)
6439 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6440 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6441 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6442 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6443 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6444 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6445 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6446 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6447 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6448 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6449 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6450 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6451 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6452 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6453 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6454 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6455 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6456 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6457 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6458 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6459 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6467 c------------------------------------------------------------------------------
6468 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6470 C This subroutine calculates multi-body contributions to hydrogen-bonding
6471 implicit real*8 (a-h,o-z)
6472 include 'DIMENSIONS'
6473 include 'COMMON.IOUNITS'
6476 parameter (max_cont=maxconts)
6477 parameter (max_dim=70)
6478 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6479 double precision zapas(max_dim,maxconts,max_fg_procs),
6480 & zapas_recv(max_dim,maxconts,max_fg_procs)
6481 common /przechowalnia/ zapas
6482 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6483 & status_array(MPI_STATUS_SIZE,maxconts*2)
6485 include 'COMMON.SETUP'
6486 include 'COMMON.FFIELD'
6487 include 'COMMON.DERIV'
6488 include 'COMMON.LOCAL'
6489 include 'COMMON.INTERACT'
6490 include 'COMMON.CONTACTS'
6491 include 'COMMON.CHAIN'
6492 include 'COMMON.CONTROL'
6493 double precision gx(3),gx1(3)
6494 integer num_cont_hb_old(maxres)
6496 double precision eello4,eello5,eelo6,eello_turn6
6497 external eello4,eello5,eello6,eello_turn6
6498 C Set lprn=.true. for debugging
6503 num_cont_hb_old(i)=num_cont_hb(i)
6507 if (nfgtasks.le.1) goto 30
6509 write (iout,'(a)') 'Contact function values before RECEIVE:'
6511 write (iout,'(2i3,50(1x,i2,f5.2))')
6512 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6513 & j=1,num_cont_hb(i))
6517 do i=1,ntask_cont_from
6520 do i=1,ntask_cont_to
6523 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6525 C Make the list of contacts to send to send to other procesors
6526 do i=iturn3_start,iturn3_end
6527 c write (iout,*) "make contact list turn3",i," num_cont",
6529 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6531 do i=iturn4_start,iturn4_end
6532 c write (iout,*) "make contact list turn4",i," num_cont",
6534 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6538 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6540 do j=1,num_cont_hb(i)
6543 iproc=iint_sent_local(k,jjc,ii)
6544 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6545 if (iproc.ne.0) then
6546 ncont_sent(iproc)=ncont_sent(iproc)+1
6547 nn=ncont_sent(iproc)
6549 zapas(2,nn,iproc)=jjc
6550 zapas(3,nn,iproc)=d_cont(j,i)
6554 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6559 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6567 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6578 & "Numbers of contacts to be sent to other processors",
6579 & (ncont_sent(i),i=1,ntask_cont_to)
6580 write (iout,*) "Contacts sent"
6581 do ii=1,ntask_cont_to
6583 iproc=itask_cont_to(ii)
6584 write (iout,*) nn," contacts to processor",iproc,
6585 & " of CONT_TO_COMM group"
6587 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6595 CorrelID1=nfgtasks+fg_rank+1
6597 C Receive the numbers of needed contacts from other processors
6598 do ii=1,ntask_cont_from
6599 iproc=itask_cont_from(ii)
6601 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6602 & FG_COMM,req(ireq),IERR)
6604 c write (iout,*) "IRECV ended"
6606 C Send the number of contacts needed by other processors
6607 do ii=1,ntask_cont_to
6608 iproc=itask_cont_to(ii)
6610 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6611 & FG_COMM,req(ireq),IERR)
6613 c write (iout,*) "ISEND ended"
6614 c write (iout,*) "number of requests (nn)",ireq
6617 & call MPI_Waitall(ireq,req,status_array,ierr)
6619 c & "Numbers of contacts to be received from other processors",
6620 c & (ncont_recv(i),i=1,ntask_cont_from)
6624 do ii=1,ntask_cont_from
6625 iproc=itask_cont_from(ii)
6627 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6628 c & " of CONT_TO_COMM group"
6632 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6633 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6634 c write (iout,*) "ireq,req",ireq,req(ireq)
6637 C Send the contacts to processors that need them
6638 do ii=1,ntask_cont_to
6639 iproc=itask_cont_to(ii)
6641 c write (iout,*) nn," contacts to processor",iproc,
6642 c & " of CONT_TO_COMM group"
6645 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6646 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6647 c write (iout,*) "ireq,req",ireq,req(ireq)
6649 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6653 c write (iout,*) "number of requests (contacts)",ireq
6654 c write (iout,*) "req",(req(i),i=1,4)
6657 & call MPI_Waitall(ireq,req,status_array,ierr)
6658 do iii=1,ntask_cont_from
6659 iproc=itask_cont_from(iii)
6662 write (iout,*) "Received",nn," contacts from processor",iproc,
6663 & " of CONT_FROM_COMM group"
6666 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6671 ii=zapas_recv(1,i,iii)
6672 c Flag the received contacts to prevent double-counting
6673 jj=-zapas_recv(2,i,iii)
6674 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6676 nnn=num_cont_hb(ii)+1
6679 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6683 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6688 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6696 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6705 write (iout,'(a)') 'Contact function values after receive:'
6707 write (iout,'(2i3,50(1x,i3,5f6.3))')
6708 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6709 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6716 write (iout,'(a)') 'Contact function values:'
6718 write (iout,'(2i3,50(1x,i2,5f6.3))')
6719 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6720 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6726 C Remove the loop below after debugging !!!
6733 C Calculate the dipole-dipole interaction energies
6734 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6735 do i=iatel_s,iatel_e+1
6736 num_conti=num_cont_hb(i)
6745 C Calculate the local-electrostatic correlation terms
6746 c write (iout,*) "gradcorr5 in eello5 before loop"
6748 c write (iout,'(i5,3f10.5)')
6749 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6751 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6752 c write (iout,*) "corr loop i",i
6754 num_conti=num_cont_hb(i)
6755 num_conti1=num_cont_hb(i+1)
6762 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6763 c & ' jj=',jj,' kk=',kk
6764 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6765 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6766 & .or. j.lt.0 .and. j1.gt.0) .and.
6767 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6768 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6769 C The system gains extra energy.
6771 sqd1=dsqrt(d_cont(jj,i))
6772 sqd2=dsqrt(d_cont(kk,i1))
6773 sred_geom = sqd1*sqd2
6774 IF (sred_geom.lt.cutoff_corr) THEN
6775 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6777 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6778 cd & ' jj=',jj,' kk=',kk
6779 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6780 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6782 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6783 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6786 cd write (iout,*) 'sred_geom=',sred_geom,
6787 cd & ' ekont=',ekont,' fprim=',fprimcont,
6788 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6789 cd write (iout,*) "g_contij",g_contij
6790 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6791 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6792 call calc_eello(i,jp,i+1,jp1,jj,kk)
6793 if (wcorr4.gt.0.0d0)
6794 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6795 if (energy_dec.and.wcorr4.gt.0.0d0)
6796 1 write (iout,'(a6,4i5,0pf7.3)')
6797 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6798 c write (iout,*) "gradcorr5 before eello5"
6800 c write (iout,'(i5,3f10.5)')
6801 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6803 if (wcorr5.gt.0.0d0)
6804 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6805 c write (iout,*) "gradcorr5 after eello5"
6807 c write (iout,'(i5,3f10.5)')
6808 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6810 if (energy_dec.and.wcorr5.gt.0.0d0)
6811 1 write (iout,'(a6,4i5,0pf7.3)')
6812 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6813 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6814 cd write(2,*)'ijkl',i,jp,i+1,jp1
6815 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6816 & .or. wturn6.eq.0.0d0))then
6817 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6818 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6819 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6820 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6821 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6822 cd & 'ecorr6=',ecorr6
6823 cd write (iout,'(4e15.5)') sred_geom,
6824 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6825 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6826 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6827 else if (wturn6.gt.0.0d0
6828 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6829 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6830 eturn6=eturn6+eello_turn6(i,jj,kk)
6831 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6832 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6833 cd write (2,*) 'multibody_eello:eturn6',eturn6
6842 num_cont_hb(i)=num_cont_hb_old(i)
6844 c write (iout,*) "gradcorr5 in eello5"
6846 c write (iout,'(i5,3f10.5)')
6847 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6851 c------------------------------------------------------------------------------
6852 subroutine add_hb_contact_eello(ii,jj,itask)
6853 implicit real*8 (a-h,o-z)
6854 include "DIMENSIONS"
6855 include "COMMON.IOUNITS"
6858 parameter (max_cont=maxconts)
6859 parameter (max_dim=70)
6860 include "COMMON.CONTACTS"
6861 double precision zapas(max_dim,maxconts,max_fg_procs),
6862 & zapas_recv(max_dim,maxconts,max_fg_procs)
6863 common /przechowalnia/ zapas
6864 integer i,j,ii,jj,iproc,itask(4),nn
6865 c write (iout,*) "itask",itask
6868 if (iproc.gt.0) then
6869 do j=1,num_cont_hb(ii)
6871 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6873 ncont_sent(iproc)=ncont_sent(iproc)+1
6874 nn=ncont_sent(iproc)
6875 zapas(1,nn,iproc)=ii
6876 zapas(2,nn,iproc)=jjc
6877 zapas(3,nn,iproc)=d_cont(j,ii)
6881 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6886 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6894 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6906 c------------------------------------------------------------------------------
6907 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6908 implicit real*8 (a-h,o-z)
6909 include 'DIMENSIONS'
6910 include 'COMMON.IOUNITS'
6911 include 'COMMON.DERIV'
6912 include 'COMMON.INTERACT'
6913 include 'COMMON.CONTACTS'
6914 double precision gx(3),gx1(3)
6924 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6925 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6926 C Following 4 lines for diagnostics.
6931 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6932 c & 'Contacts ',i,j,
6933 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6934 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6936 C Calculate the multi-body contribution to energy.
6937 c ecorr=ecorr+ekont*ees
6938 C Calculate multi-body contributions to the gradient.
6939 coeffpees0pij=coeffp*ees0pij
6940 coeffmees0mij=coeffm*ees0mij
6941 coeffpees0pkl=coeffp*ees0pkl
6942 coeffmees0mkl=coeffm*ees0mkl
6944 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6945 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6946 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6947 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6948 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6949 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6950 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6951 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6952 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6953 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6954 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6955 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6956 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6957 & coeffmees0mij*gacontm_hb2(ll,kk,k))
6958 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6959 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6960 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
6961 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6962 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6963 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6964 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6965 & coeffmees0mij*gacontm_hb3(ll,kk,k))
6966 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6967 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6968 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6973 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6974 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
6975 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6976 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6981 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6982 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
6983 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6984 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6987 c write (iout,*) "ehbcorr",ekont*ees
6992 C---------------------------------------------------------------------------
6993 subroutine dipole(i,j,jj)
6994 implicit real*8 (a-h,o-z)
6995 include 'DIMENSIONS'
6996 include 'COMMON.IOUNITS'
6997 include 'COMMON.CHAIN'
6998 include 'COMMON.FFIELD'
6999 include 'COMMON.DERIV'
7000 include 'COMMON.INTERACT'
7001 include 'COMMON.CONTACTS'
7002 include 'COMMON.TORSION'
7003 include 'COMMON.VAR'
7004 include 'COMMON.GEO'
7005 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7007 iti1 = itortyp(itype(i+1))
7008 if (j.lt.nres-1) then
7009 itj1 = itortyp(itype(j+1))
7014 dipi(iii,1)=Ub2(iii,i)
7015 dipderi(iii)=Ub2der(iii,i)
7016 dipi(iii,2)=b1(iii,iti1)
7017 dipj(iii,1)=Ub2(iii,j)
7018 dipderj(iii)=Ub2der(iii,j)
7019 dipj(iii,2)=b1(iii,itj1)
7023 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7026 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7033 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7037 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7042 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7043 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7045 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7047 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7049 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7054 C---------------------------------------------------------------------------
7055 subroutine calc_eello(i,j,k,l,jj,kk)
7057 C This subroutine computes matrices and vectors needed to calculate
7058 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7060 implicit real*8 (a-h,o-z)
7061 include 'DIMENSIONS'
7062 include 'COMMON.IOUNITS'
7063 include 'COMMON.CHAIN'
7064 include 'COMMON.DERIV'
7065 include 'COMMON.INTERACT'
7066 include 'COMMON.CONTACTS'
7067 include 'COMMON.TORSION'
7068 include 'COMMON.VAR'
7069 include 'COMMON.GEO'
7070 include 'COMMON.FFIELD'
7071 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7072 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7075 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7076 cd & ' jj=',jj,' kk=',kk
7077 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7078 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7079 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7082 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7083 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7086 call transpose2(aa1(1,1),aa1t(1,1))
7087 call transpose2(aa2(1,1),aa2t(1,1))
7090 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7091 & aa1tder(1,1,lll,kkk))
7092 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7093 & aa2tder(1,1,lll,kkk))
7097 C parallel orientation of the two CA-CA-CA frames.
7099 iti=itortyp(itype(i))
7103 itk1=itortyp(itype(k+1))
7104 itj=itortyp(itype(j))
7105 if (l.lt.nres-1) then
7106 itl1=itortyp(itype(l+1))
7110 C A1 kernel(j+1) A2T
7112 cd write (iout,'(3f10.5,5x,3f10.5)')
7113 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7115 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7116 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7117 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7118 C Following matrices are needed only for 6-th order cumulants
7119 IF (wcorr6.gt.0.0d0) THEN
7120 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7121 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7122 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7123 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7124 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7125 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7126 & ADtEAderx(1,1,1,1,1,1))
7128 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7129 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7130 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7131 & ADtEA1derx(1,1,1,1,1,1))
7133 C End 6-th order cumulants
7136 cd write (2,*) 'In calc_eello6'
7138 cd write (2,*) 'iii=',iii
7140 cd write (2,*) 'kkk=',kkk
7142 cd write (2,'(3(2f10.5),5x)')
7143 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7148 call transpose2(EUgder(1,1,k),auxmat(1,1))
7149 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7150 call transpose2(EUg(1,1,k),auxmat(1,1))
7151 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7152 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7156 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7157 & EAEAderx(1,1,lll,kkk,iii,1))
7161 C A1T kernel(i+1) A2
7162 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7163 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7164 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7165 C Following matrices are needed only for 6-th order cumulants
7166 IF (wcorr6.gt.0.0d0) THEN
7167 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7168 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7169 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7170 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7171 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7172 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7173 & ADtEAderx(1,1,1,1,1,2))
7174 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7175 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7176 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7177 & ADtEA1derx(1,1,1,1,1,2))
7179 C End 6-th order cumulants
7180 call transpose2(EUgder(1,1,l),auxmat(1,1))
7181 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7182 call transpose2(EUg(1,1,l),auxmat(1,1))
7183 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7184 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7188 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7189 & EAEAderx(1,1,lll,kkk,iii,2))
7194 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7195 C They are needed only when the fifth- or the sixth-order cumulants are
7197 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7198 call transpose2(AEA(1,1,1),auxmat(1,1))
7199 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7200 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7201 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7202 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7203 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7204 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7205 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7206 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7207 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7208 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7209 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7210 call transpose2(AEA(1,1,2),auxmat(1,1))
7211 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7212 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7213 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7214 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7215 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7216 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7217 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7218 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7219 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7220 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7221 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7222 C Calculate the Cartesian derivatives of the vectors.
7226 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7227 call matvec2(auxmat(1,1),b1(1,iti),
7228 & AEAb1derx(1,lll,kkk,iii,1,1))
7229 call matvec2(auxmat(1,1),Ub2(1,i),
7230 & AEAb2derx(1,lll,kkk,iii,1,1))
7231 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7232 & AEAb1derx(1,lll,kkk,iii,2,1))
7233 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7234 & AEAb2derx(1,lll,kkk,iii,2,1))
7235 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7236 call matvec2(auxmat(1,1),b1(1,itj),
7237 & AEAb1derx(1,lll,kkk,iii,1,2))
7238 call matvec2(auxmat(1,1),Ub2(1,j),
7239 & AEAb2derx(1,lll,kkk,iii,1,2))
7240 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7241 & AEAb1derx(1,lll,kkk,iii,2,2))
7242 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7243 & AEAb2derx(1,lll,kkk,iii,2,2))
7250 C Antiparallel orientation of the two CA-CA-CA frames.
7252 iti=itortyp(itype(i))
7256 itk1=itortyp(itype(k+1))
7257 itl=itortyp(itype(l))
7258 itj=itortyp(itype(j))
7259 if (j.lt.nres-1) then
7260 itj1=itortyp(itype(j+1))
7264 C A2 kernel(j-1)T A1T
7265 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7266 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7267 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7268 C Following matrices are needed only for 6-th order cumulants
7269 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7270 & j.eq.i+4 .and. l.eq.i+3)) THEN
7271 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7272 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7273 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7274 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7275 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7276 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7277 & ADtEAderx(1,1,1,1,1,1))
7278 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7279 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7280 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7281 & ADtEA1derx(1,1,1,1,1,1))
7283 C End 6-th order cumulants
7284 call transpose2(EUgder(1,1,k),auxmat(1,1))
7285 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7286 call transpose2(EUg(1,1,k),auxmat(1,1))
7287 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7288 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7292 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7293 & EAEAderx(1,1,lll,kkk,iii,1))
7297 C A2T kernel(i+1)T A1
7298 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7299 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7300 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7301 C Following matrices are needed only for 6-th order cumulants
7302 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7303 & j.eq.i+4 .and. l.eq.i+3)) THEN
7304 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7305 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7306 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7307 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7308 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7309 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7310 & ADtEAderx(1,1,1,1,1,2))
7311 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7312 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7313 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7314 & ADtEA1derx(1,1,1,1,1,2))
7316 C End 6-th order cumulants
7317 call transpose2(EUgder(1,1,j),auxmat(1,1))
7318 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7319 call transpose2(EUg(1,1,j),auxmat(1,1))
7320 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7321 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7325 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7326 & EAEAderx(1,1,lll,kkk,iii,2))
7331 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7332 C They are needed only when the fifth- or the sixth-order cumulants are
7334 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7335 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7336 call transpose2(AEA(1,1,1),auxmat(1,1))
7337 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7338 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7339 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7340 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7341 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7342 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7343 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7344 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7345 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7346 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7347 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7348 call transpose2(AEA(1,1,2),auxmat(1,1))
7349 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7350 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7351 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7352 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7353 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7354 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7355 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7356 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7357 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7358 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7359 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7360 C Calculate the Cartesian derivatives of the vectors.
7364 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7365 call matvec2(auxmat(1,1),b1(1,iti),
7366 & AEAb1derx(1,lll,kkk,iii,1,1))
7367 call matvec2(auxmat(1,1),Ub2(1,i),
7368 & AEAb2derx(1,lll,kkk,iii,1,1))
7369 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7370 & AEAb1derx(1,lll,kkk,iii,2,1))
7371 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7372 & AEAb2derx(1,lll,kkk,iii,2,1))
7373 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7374 call matvec2(auxmat(1,1),b1(1,itl),
7375 & AEAb1derx(1,lll,kkk,iii,1,2))
7376 call matvec2(auxmat(1,1),Ub2(1,l),
7377 & AEAb2derx(1,lll,kkk,iii,1,2))
7378 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7379 & AEAb1derx(1,lll,kkk,iii,2,2))
7380 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7381 & AEAb2derx(1,lll,kkk,iii,2,2))
7390 C---------------------------------------------------------------------------
7391 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7392 & KK,KKderg,AKA,AKAderg,AKAderx)
7396 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7397 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7398 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7403 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7405 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7408 cd if (lprn) write (2,*) 'In kernel'
7410 cd if (lprn) write (2,*) 'kkk=',kkk
7412 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7413 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7415 cd write (2,*) 'lll=',lll
7416 cd write (2,*) 'iii=1'
7418 cd write (2,'(3(2f10.5),5x)')
7419 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7422 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7423 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7425 cd write (2,*) 'lll=',lll
7426 cd write (2,*) 'iii=2'
7428 cd write (2,'(3(2f10.5),5x)')
7429 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7436 C---------------------------------------------------------------------------
7437 double precision function eello4(i,j,k,l,jj,kk)
7438 implicit real*8 (a-h,o-z)
7439 include 'DIMENSIONS'
7440 include 'COMMON.IOUNITS'
7441 include 'COMMON.CHAIN'
7442 include 'COMMON.DERIV'
7443 include 'COMMON.INTERACT'
7444 include 'COMMON.CONTACTS'
7445 include 'COMMON.TORSION'
7446 include 'COMMON.VAR'
7447 include 'COMMON.GEO'
7448 double precision pizda(2,2),ggg1(3),ggg2(3)
7449 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7453 cd print *,'eello4:',i,j,k,l,jj,kk
7454 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7455 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7456 cold eij=facont_hb(jj,i)
7457 cold ekl=facont_hb(kk,k)
7459 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7460 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7461 gcorr_loc(k-1)=gcorr_loc(k-1)
7462 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7464 gcorr_loc(l-1)=gcorr_loc(l-1)
7465 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7467 gcorr_loc(j-1)=gcorr_loc(j-1)
7468 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7473 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7474 & -EAEAderx(2,2,lll,kkk,iii,1)
7475 cd derx(lll,kkk,iii)=0.0d0
7479 cd gcorr_loc(l-1)=0.0d0
7480 cd gcorr_loc(j-1)=0.0d0
7481 cd gcorr_loc(k-1)=0.0d0
7483 cd write (iout,*)'Contacts have occurred for peptide groups',
7484 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7485 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7486 if (j.lt.nres-1) then
7493 if (l.lt.nres-1) then
7501 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7502 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7503 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7504 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7505 cgrad ghalf=0.5d0*ggg1(ll)
7506 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7507 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7508 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7509 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7510 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7511 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7512 cgrad ghalf=0.5d0*ggg2(ll)
7513 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7514 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7515 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7516 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7517 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7518 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7522 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7527 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7532 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7537 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7541 cd write (2,*) iii,gcorr_loc(iii)
7544 cd write (2,*) 'ekont',ekont
7545 cd write (iout,*) 'eello4',ekont*eel4
7548 C---------------------------------------------------------------------------
7549 double precision function eello5(i,j,k,l,jj,kk)
7550 implicit real*8 (a-h,o-z)
7551 include 'DIMENSIONS'
7552 include 'COMMON.IOUNITS'
7553 include 'COMMON.CHAIN'
7554 include 'COMMON.DERIV'
7555 include 'COMMON.INTERACT'
7556 include 'COMMON.CONTACTS'
7557 include 'COMMON.TORSION'
7558 include 'COMMON.VAR'
7559 include 'COMMON.GEO'
7560 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7561 double precision ggg1(3),ggg2(3)
7562 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7567 C /l\ / \ \ / \ / \ / C
7568 C / \ / \ \ / \ / \ / C
7569 C j| o |l1 | o | o| o | | o |o C
7570 C \ |/k\| |/ \| / |/ \| |/ \| C
7571 C \i/ \ / \ / / \ / \ C
7573 C (I) (II) (III) (IV) C
7575 C eello5_1 eello5_2 eello5_3 eello5_4 C
7577 C Antiparallel chains C
7580 C /j\ / \ \ / \ / \ / C
7581 C / \ / \ \ / \ / \ / C
7582 C j1| o |l | o | o| o | | o |o C
7583 C \ |/k\| |/ \| / |/ \| |/ \| C
7584 C \i/ \ / \ / / \ / \ C
7586 C (I) (II) (III) (IV) C
7588 C eello5_1 eello5_2 eello5_3 eello5_4 C
7590 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7592 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7593 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7598 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7600 itk=itortyp(itype(k))
7601 itl=itortyp(itype(l))
7602 itj=itortyp(itype(j))
7607 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7608 cd & eel5_3_num,eel5_4_num)
7612 derx(lll,kkk,iii)=0.0d0
7616 cd eij=facont_hb(jj,i)
7617 cd ekl=facont_hb(kk,k)
7619 cd write (iout,*)'Contacts have occurred for peptide groups',
7620 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7622 C Contribution from the graph I.
7623 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7624 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7625 call transpose2(EUg(1,1,k),auxmat(1,1))
7626 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7627 vv(1)=pizda(1,1)-pizda(2,2)
7628 vv(2)=pizda(1,2)+pizda(2,1)
7629 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7630 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7631 C Explicit gradient in virtual-dihedral angles.
7632 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7633 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7634 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7635 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7636 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7637 vv(1)=pizda(1,1)-pizda(2,2)
7638 vv(2)=pizda(1,2)+pizda(2,1)
7639 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7640 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7641 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7642 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7643 vv(1)=pizda(1,1)-pizda(2,2)
7644 vv(2)=pizda(1,2)+pizda(2,1)
7646 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7647 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7648 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7650 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7651 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7652 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7654 C Cartesian gradient
7658 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7660 vv(1)=pizda(1,1)-pizda(2,2)
7661 vv(2)=pizda(1,2)+pizda(2,1)
7662 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7663 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7664 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7670 C Contribution from graph II
7671 call transpose2(EE(1,1,itk),auxmat(1,1))
7672 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7673 vv(1)=pizda(1,1)+pizda(2,2)
7674 vv(2)=pizda(2,1)-pizda(1,2)
7675 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7676 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7677 C Explicit gradient in virtual-dihedral angles.
7678 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7679 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7680 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7681 vv(1)=pizda(1,1)+pizda(2,2)
7682 vv(2)=pizda(2,1)-pizda(1,2)
7684 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7685 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7686 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7688 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7689 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7690 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7692 C Cartesian gradient
7696 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7698 vv(1)=pizda(1,1)+pizda(2,2)
7699 vv(2)=pizda(2,1)-pizda(1,2)
7700 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7701 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7702 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7710 C Parallel orientation
7711 C Contribution from graph III
7712 call transpose2(EUg(1,1,l),auxmat(1,1))
7713 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7714 vv(1)=pizda(1,1)-pizda(2,2)
7715 vv(2)=pizda(1,2)+pizda(2,1)
7716 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7717 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7718 C Explicit gradient in virtual-dihedral angles.
7719 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7720 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7721 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7722 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7723 vv(1)=pizda(1,1)-pizda(2,2)
7724 vv(2)=pizda(1,2)+pizda(2,1)
7725 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7726 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7727 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7728 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7729 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7730 vv(1)=pizda(1,1)-pizda(2,2)
7731 vv(2)=pizda(1,2)+pizda(2,1)
7732 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7733 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7734 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7735 C Cartesian gradient
7739 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7741 vv(1)=pizda(1,1)-pizda(2,2)
7742 vv(2)=pizda(1,2)+pizda(2,1)
7743 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7744 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7745 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7750 C Contribution from graph IV
7752 call transpose2(EE(1,1,itl),auxmat(1,1))
7753 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7754 vv(1)=pizda(1,1)+pizda(2,2)
7755 vv(2)=pizda(2,1)-pizda(1,2)
7756 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7757 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7758 C Explicit gradient in virtual-dihedral angles.
7759 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7760 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7761 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7762 vv(1)=pizda(1,1)+pizda(2,2)
7763 vv(2)=pizda(2,1)-pizda(1,2)
7764 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7765 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7766 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7767 C Cartesian gradient
7771 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7773 vv(1)=pizda(1,1)+pizda(2,2)
7774 vv(2)=pizda(2,1)-pizda(1,2)
7775 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7776 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7777 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7782 C Antiparallel orientation
7783 C Contribution from graph III
7785 call transpose2(EUg(1,1,j),auxmat(1,1))
7786 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7787 vv(1)=pizda(1,1)-pizda(2,2)
7788 vv(2)=pizda(1,2)+pizda(2,1)
7789 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7790 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7791 C Explicit gradient in virtual-dihedral angles.
7792 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7793 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7794 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7795 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7796 vv(1)=pizda(1,1)-pizda(2,2)
7797 vv(2)=pizda(1,2)+pizda(2,1)
7798 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7799 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7800 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7801 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7802 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7803 vv(1)=pizda(1,1)-pizda(2,2)
7804 vv(2)=pizda(1,2)+pizda(2,1)
7805 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7806 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7807 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7808 C Cartesian gradient
7812 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7814 vv(1)=pizda(1,1)-pizda(2,2)
7815 vv(2)=pizda(1,2)+pizda(2,1)
7816 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7817 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7818 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7823 C Contribution from graph IV
7825 call transpose2(EE(1,1,itj),auxmat(1,1))
7826 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7827 vv(1)=pizda(1,1)+pizda(2,2)
7828 vv(2)=pizda(2,1)-pizda(1,2)
7829 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7830 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7831 C Explicit gradient in virtual-dihedral angles.
7832 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7833 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7834 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7835 vv(1)=pizda(1,1)+pizda(2,2)
7836 vv(2)=pizda(2,1)-pizda(1,2)
7837 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7838 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7839 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7840 C Cartesian gradient
7844 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7846 vv(1)=pizda(1,1)+pizda(2,2)
7847 vv(2)=pizda(2,1)-pizda(1,2)
7848 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7849 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7850 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7856 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7857 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7858 cd write (2,*) 'ijkl',i,j,k,l
7859 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7860 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7862 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7863 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7864 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7865 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7866 if (j.lt.nres-1) then
7873 if (l.lt.nres-1) then
7883 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7884 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7885 C summed up outside the subrouine as for the other subroutines
7886 C handling long-range interactions. The old code is commented out
7887 C with "cgrad" to keep track of changes.
7889 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7890 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7891 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7892 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7893 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7894 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7895 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7896 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7897 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7898 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7900 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7901 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7902 cgrad ghalf=0.5d0*ggg1(ll)
7904 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7905 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7906 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7907 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7908 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7909 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7910 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7911 cgrad ghalf=0.5d0*ggg2(ll)
7913 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7914 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7915 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7916 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7917 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7918 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7923 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7924 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7929 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7930 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7936 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7941 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7945 cd write (2,*) iii,g_corr5_loc(iii)
7948 cd write (2,*) 'ekont',ekont
7949 cd write (iout,*) 'eello5',ekont*eel5
7952 c--------------------------------------------------------------------------
7953 double precision function eello6(i,j,k,l,jj,kk)
7954 implicit real*8 (a-h,o-z)
7955 include 'DIMENSIONS'
7956 include 'COMMON.IOUNITS'
7957 include 'COMMON.CHAIN'
7958 include 'COMMON.DERIV'
7959 include 'COMMON.INTERACT'
7960 include 'COMMON.CONTACTS'
7961 include 'COMMON.TORSION'
7962 include 'COMMON.VAR'
7963 include 'COMMON.GEO'
7964 include 'COMMON.FFIELD'
7965 double precision ggg1(3),ggg2(3)
7966 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7971 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7979 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7980 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7984 derx(lll,kkk,iii)=0.0d0
7988 cd eij=facont_hb(jj,i)
7989 cd ekl=facont_hb(kk,k)
7995 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7996 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7997 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7998 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7999 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8000 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8002 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8003 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8004 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8005 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8006 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8007 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8011 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8013 C If turn contributions are considered, they will be handled separately.
8014 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8015 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8016 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8017 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8018 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8019 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8020 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8022 if (j.lt.nres-1) then
8029 if (l.lt.nres-1) then
8037 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8038 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8039 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8040 cgrad ghalf=0.5d0*ggg1(ll)
8042 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8043 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8044 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8045 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8046 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8047 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8048 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8049 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8050 cgrad ghalf=0.5d0*ggg2(ll)
8051 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8053 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8054 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8055 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8056 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8057 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8058 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8063 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8064 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8069 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8070 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8076 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8081 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8085 cd write (2,*) iii,g_corr6_loc(iii)
8088 cd write (2,*) 'ekont',ekont
8089 cd write (iout,*) 'eello6',ekont*eel6
8092 c--------------------------------------------------------------------------
8093 double precision function eello6_graph1(i,j,k,l,imat,swap)
8094 implicit real*8 (a-h,o-z)
8095 include 'DIMENSIONS'
8096 include 'COMMON.IOUNITS'
8097 include 'COMMON.CHAIN'
8098 include 'COMMON.DERIV'
8099 include 'COMMON.INTERACT'
8100 include 'COMMON.CONTACTS'
8101 include 'COMMON.TORSION'
8102 include 'COMMON.VAR'
8103 include 'COMMON.GEO'
8104 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8108 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8110 C Parallel Antiparallel
8116 C \ j|/k\| / \ |/k\|l /
8121 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8122 itk=itortyp(itype(k))
8123 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8124 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8125 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8126 call transpose2(EUgC(1,1,k),auxmat(1,1))
8127 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8128 vv1(1)=pizda1(1,1)-pizda1(2,2)
8129 vv1(2)=pizda1(1,2)+pizda1(2,1)
8130 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8131 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8132 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8133 s5=scalar2(vv(1),Dtobr2(1,i))
8134 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8135 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8136 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8137 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8138 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8139 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8140 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8141 & +scalar2(vv(1),Dtobr2der(1,i)))
8142 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8143 vv1(1)=pizda1(1,1)-pizda1(2,2)
8144 vv1(2)=pizda1(1,2)+pizda1(2,1)
8145 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8146 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8148 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8149 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8150 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8151 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8152 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8154 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8155 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8156 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8157 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8158 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8160 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8161 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8162 vv1(1)=pizda1(1,1)-pizda1(2,2)
8163 vv1(2)=pizda1(1,2)+pizda1(2,1)
8164 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8165 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8166 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8167 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8176 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8177 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8178 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8179 call transpose2(EUgC(1,1,k),auxmat(1,1))
8180 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8182 vv1(1)=pizda1(1,1)-pizda1(2,2)
8183 vv1(2)=pizda1(1,2)+pizda1(2,1)
8184 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8185 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8186 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8187 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8188 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8189 s5=scalar2(vv(1),Dtobr2(1,i))
8190 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8196 c----------------------------------------------------------------------------
8197 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8198 implicit real*8 (a-h,o-z)
8199 include 'DIMENSIONS'
8200 include 'COMMON.IOUNITS'
8201 include 'COMMON.CHAIN'
8202 include 'COMMON.DERIV'
8203 include 'COMMON.INTERACT'
8204 include 'COMMON.CONTACTS'
8205 include 'COMMON.TORSION'
8206 include 'COMMON.VAR'
8207 include 'COMMON.GEO'
8209 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8210 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8213 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8215 C Parallel Antiparallel C
8221 C \ j|/k\| \ |/k\|l C
8226 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8227 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8228 C AL 7/4/01 s1 would occur in the sixth-order moment,
8229 C but not in a cluster cumulant
8231 s1=dip(1,jj,i)*dip(1,kk,k)
8233 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8234 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8235 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8236 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8237 call transpose2(EUg(1,1,k),auxmat(1,1))
8238 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8239 vv(1)=pizda(1,1)-pizda(2,2)
8240 vv(2)=pizda(1,2)+pizda(2,1)
8241 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8242 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8244 eello6_graph2=-(s1+s2+s3+s4)
8246 eello6_graph2=-(s2+s3+s4)
8249 C Derivatives in gamma(i-1)
8252 s1=dipderg(1,jj,i)*dip(1,kk,k)
8254 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8255 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8256 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8257 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8259 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8261 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8263 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8265 C Derivatives in gamma(k-1)
8267 s1=dip(1,jj,i)*dipderg(1,kk,k)
8269 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8270 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8271 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8272 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8273 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8274 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8275 vv(1)=pizda(1,1)-pizda(2,2)
8276 vv(2)=pizda(1,2)+pizda(2,1)
8277 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8279 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8281 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8283 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8284 C Derivatives in gamma(j-1) or gamma(l-1)
8287 s1=dipderg(3,jj,i)*dip(1,kk,k)
8289 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8290 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8291 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8292 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8293 vv(1)=pizda(1,1)-pizda(2,2)
8294 vv(2)=pizda(1,2)+pizda(2,1)
8295 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8298 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8300 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8303 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8304 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8306 C Derivatives in gamma(l-1) or gamma(j-1)
8309 s1=dip(1,jj,i)*dipderg(3,kk,k)
8311 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8312 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8313 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8314 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8315 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8316 vv(1)=pizda(1,1)-pizda(2,2)
8317 vv(2)=pizda(1,2)+pizda(2,1)
8318 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8321 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8323 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8326 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8327 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8329 C Cartesian derivatives.
8331 write (2,*) 'In eello6_graph2'
8333 write (2,*) 'iii=',iii
8335 write (2,*) 'kkk=',kkk
8337 write (2,'(3(2f10.5),5x)')
8338 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8348 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8350 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8353 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8355 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8356 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8358 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8359 call transpose2(EUg(1,1,k),auxmat(1,1))
8360 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8362 vv(1)=pizda(1,1)-pizda(2,2)
8363 vv(2)=pizda(1,2)+pizda(2,1)
8364 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8365 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8367 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8369 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8372 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8374 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8381 c----------------------------------------------------------------------------
8382 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8383 implicit real*8 (a-h,o-z)
8384 include 'DIMENSIONS'
8385 include 'COMMON.IOUNITS'
8386 include 'COMMON.CHAIN'
8387 include 'COMMON.DERIV'
8388 include 'COMMON.INTERACT'
8389 include 'COMMON.CONTACTS'
8390 include 'COMMON.TORSION'
8391 include 'COMMON.VAR'
8392 include 'COMMON.GEO'
8393 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8395 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8397 C Parallel Antiparallel C
8403 C j|/k\| / |/k\|l / C
8408 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8410 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8411 C energy moment and not to the cluster cumulant.
8412 iti=itortyp(itype(i))
8413 if (j.lt.nres-1) then
8414 itj1=itortyp(itype(j+1))
8418 itk=itortyp(itype(k))
8419 itk1=itortyp(itype(k+1))
8420 if (l.lt.nres-1) then
8421 itl1=itortyp(itype(l+1))
8426 s1=dip(4,jj,i)*dip(4,kk,k)
8428 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8429 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8430 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8431 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8432 call transpose2(EE(1,1,itk),auxmat(1,1))
8433 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8434 vv(1)=pizda(1,1)+pizda(2,2)
8435 vv(2)=pizda(2,1)-pizda(1,2)
8436 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8437 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8438 cd & "sum",-(s2+s3+s4)
8440 eello6_graph3=-(s1+s2+s3+s4)
8442 eello6_graph3=-(s2+s3+s4)
8445 C Derivatives in gamma(k-1)
8446 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8447 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8448 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8449 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8450 C Derivatives in gamma(l-1)
8451 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8452 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8453 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8454 vv(1)=pizda(1,1)+pizda(2,2)
8455 vv(2)=pizda(2,1)-pizda(1,2)
8456 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8457 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8458 C Cartesian derivatives.
8464 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8466 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8469 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8471 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8472 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8474 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8475 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8477 vv(1)=pizda(1,1)+pizda(2,2)
8478 vv(2)=pizda(2,1)-pizda(1,2)
8479 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8481 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8483 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8486 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8488 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8490 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8496 c----------------------------------------------------------------------------
8497 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8498 implicit real*8 (a-h,o-z)
8499 include 'DIMENSIONS'
8500 include 'COMMON.IOUNITS'
8501 include 'COMMON.CHAIN'
8502 include 'COMMON.DERIV'
8503 include 'COMMON.INTERACT'
8504 include 'COMMON.CONTACTS'
8505 include 'COMMON.TORSION'
8506 include 'COMMON.VAR'
8507 include 'COMMON.GEO'
8508 include 'COMMON.FFIELD'
8509 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8510 & auxvec1(2),auxmat1(2,2)
8512 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8514 C Parallel Antiparallel C
8520 C \ j|/k\| \ |/k\|l C
8525 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8527 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8528 C energy moment and not to the cluster cumulant.
8529 cd write (2,*) 'eello_graph4: wturn6',wturn6
8530 iti=itortyp(itype(i))
8531 itj=itortyp(itype(j))
8532 if (j.lt.nres-1) then
8533 itj1=itortyp(itype(j+1))
8537 itk=itortyp(itype(k))
8538 if (k.lt.nres-1) then
8539 itk1=itortyp(itype(k+1))
8543 itl=itortyp(itype(l))
8544 if (l.lt.nres-1) then
8545 itl1=itortyp(itype(l+1))
8549 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8550 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8551 cd & ' itl',itl,' itl1',itl1
8554 s1=dip(3,jj,i)*dip(3,kk,k)
8556 s1=dip(2,jj,j)*dip(2,kk,l)
8559 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8560 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8562 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8563 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8565 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8566 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8568 call transpose2(EUg(1,1,k),auxmat(1,1))
8569 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8570 vv(1)=pizda(1,1)-pizda(2,2)
8571 vv(2)=pizda(2,1)+pizda(1,2)
8572 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8573 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8575 eello6_graph4=-(s1+s2+s3+s4)
8577 eello6_graph4=-(s2+s3+s4)
8579 C Derivatives in gamma(i-1)
8583 s1=dipderg(2,jj,i)*dip(3,kk,k)
8585 s1=dipderg(4,jj,j)*dip(2,kk,l)
8588 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8590 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8591 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8593 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8594 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8596 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8597 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8598 cd write (2,*) 'turn6 derivatives'
8600 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8602 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8606 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8608 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8612 C Derivatives in gamma(k-1)
8615 s1=dip(3,jj,i)*dipderg(2,kk,k)
8617 s1=dip(2,jj,j)*dipderg(4,kk,l)
8620 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8621 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8623 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8624 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8626 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8627 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8629 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8630 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8631 vv(1)=pizda(1,1)-pizda(2,2)
8632 vv(2)=pizda(2,1)+pizda(1,2)
8633 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8634 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8636 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8638 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8642 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8644 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8647 C Derivatives in gamma(j-1) or gamma(l-1)
8648 if (l.eq.j+1 .and. l.gt.1) then
8649 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8650 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8651 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8652 vv(1)=pizda(1,1)-pizda(2,2)
8653 vv(2)=pizda(2,1)+pizda(1,2)
8654 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8655 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8656 else if (j.gt.1) then
8657 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8658 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8659 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8660 vv(1)=pizda(1,1)-pizda(2,2)
8661 vv(2)=pizda(2,1)+pizda(1,2)
8662 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8663 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8664 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8666 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8669 C Cartesian derivatives.
8676 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8678 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8682 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8684 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8688 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8690 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8692 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8693 & b1(1,itj1),auxvec(1))
8694 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8696 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8697 & b1(1,itl1),auxvec(1))
8698 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8700 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8702 vv(1)=pizda(1,1)-pizda(2,2)
8703 vv(2)=pizda(2,1)+pizda(1,2)
8704 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8706 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8708 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8711 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8714 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8717 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8719 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8721 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8725 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8727 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8730 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8732 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8740 c----------------------------------------------------------------------------
8741 double precision function eello_turn6(i,jj,kk)
8742 implicit real*8 (a-h,o-z)
8743 include 'DIMENSIONS'
8744 include 'COMMON.IOUNITS'
8745 include 'COMMON.CHAIN'
8746 include 'COMMON.DERIV'
8747 include 'COMMON.INTERACT'
8748 include 'COMMON.CONTACTS'
8749 include 'COMMON.TORSION'
8750 include 'COMMON.VAR'
8751 include 'COMMON.GEO'
8752 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8753 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8755 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8756 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8757 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8758 C the respective energy moment and not to the cluster cumulant.
8767 iti=itortyp(itype(i))
8768 itk=itortyp(itype(k))
8769 itk1=itortyp(itype(k+1))
8770 itl=itortyp(itype(l))
8771 itj=itortyp(itype(j))
8772 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8773 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
8774 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8779 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8781 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8785 derx_turn(lll,kkk,iii)=0.0d0
8792 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8794 cd write (2,*) 'eello6_5',eello6_5
8796 call transpose2(AEA(1,1,1),auxmat(1,1))
8797 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8798 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8799 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8801 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8802 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8803 s2 = scalar2(b1(1,itk),vtemp1(1))
8805 call transpose2(AEA(1,1,2),atemp(1,1))
8806 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8807 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8808 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8810 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8811 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8812 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8814 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8815 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8816 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8817 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8818 ss13 = scalar2(b1(1,itk),vtemp4(1))
8819 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8821 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8827 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8828 C Derivatives in gamma(i+2)
8832 call transpose2(AEA(1,1,1),auxmatd(1,1))
8833 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8834 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8835 call transpose2(AEAderg(1,1,2),atempd(1,1))
8836 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8837 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8839 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8840 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8841 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8847 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8848 C Derivatives in gamma(i+3)
8850 call transpose2(AEA(1,1,1),auxmatd(1,1))
8851 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8852 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8853 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8855 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8856 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8857 s2d = scalar2(b1(1,itk),vtemp1d(1))
8859 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8860 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8862 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8864 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8865 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8866 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8874 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8875 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8877 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8878 & -0.5d0*ekont*(s2d+s12d)
8880 C Derivatives in gamma(i+4)
8881 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8882 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8883 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8885 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8886 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8887 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8895 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8897 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8899 C Derivatives in gamma(i+5)
8901 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8902 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8903 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8905 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8906 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8907 s2d = scalar2(b1(1,itk),vtemp1d(1))
8909 call transpose2(AEA(1,1,2),atempd(1,1))
8910 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8911 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8913 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8914 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8916 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8917 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8918 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8926 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8927 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8929 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8930 & -0.5d0*ekont*(s2d+s12d)
8932 C Cartesian derivatives
8937 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8938 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8939 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8941 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8942 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8944 s2d = scalar2(b1(1,itk),vtemp1d(1))
8946 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8947 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8948 s8d = -(atempd(1,1)+atempd(2,2))*
8949 & scalar2(cc(1,1,itl),vtemp2(1))
8951 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8953 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8954 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8961 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8964 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8968 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8969 & - 0.5d0*(s8d+s12d)
8971 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8980 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8982 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8983 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8984 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8985 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8986 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8988 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8989 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8990 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8994 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8995 cd & 16*eel_turn6_num
8997 if (j.lt.nres-1) then
9004 if (l.lt.nres-1) then
9012 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9013 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9014 cgrad ghalf=0.5d0*ggg1(ll)
9016 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9017 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9018 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9019 & +ekont*derx_turn(ll,2,1)
9020 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9021 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9022 & +ekont*derx_turn(ll,4,1)
9023 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9024 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9025 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9026 cgrad ghalf=0.5d0*ggg2(ll)
9028 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9029 & +ekont*derx_turn(ll,2,2)
9030 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9031 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9032 & +ekont*derx_turn(ll,4,2)
9033 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9034 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9035 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9040 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9045 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9051 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9056 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9060 cd write (2,*) iii,g_corr6_loc(iii)
9062 eello_turn6=ekont*eel_turn6
9063 cd write (2,*) 'ekont',ekont
9064 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9068 C-----------------------------------------------------------------------------
9069 double precision function scalar(u,v)
9070 !DIR$ INLINEALWAYS scalar
9072 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9075 double precision u(3),v(3)
9076 cd double precision sc
9084 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9087 crc-------------------------------------------------
9088 SUBROUTINE MATVEC2(A1,V1,V2)
9089 !DIR$ INLINEALWAYS MATVEC2
9091 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9093 implicit real*8 (a-h,o-z)
9094 include 'DIMENSIONS'
9095 DIMENSION A1(2,2),V1(2),V2(2)
9099 c 3 VI=VI+A1(I,K)*V1(K)
9103 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9104 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9109 C---------------------------------------
9110 SUBROUTINE MATMAT2(A1,A2,A3)
9112 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9114 implicit real*8 (a-h,o-z)
9115 include 'DIMENSIONS'
9116 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9117 c DIMENSION AI3(2,2)
9121 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9127 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9128 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9129 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9130 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9138 c-------------------------------------------------------------------------
9139 double precision function scalar2(u,v)
9140 !DIR$ INLINEALWAYS scalar2
9142 double precision u(2),v(2)
9145 scalar2=u(1)*v(1)+u(2)*v(2)
9149 C-----------------------------------------------------------------------------
9151 subroutine transpose2(a,at)
9152 !DIR$ INLINEALWAYS transpose2
9154 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9157 double precision a(2,2),at(2,2)
9164 c--------------------------------------------------------------------------
9165 subroutine transpose(n,a,at)
9168 double precision a(n,n),at(n,n)
9176 C---------------------------------------------------------------------------
9177 subroutine prodmat3(a1,a2,kk,transp,prod)
9178 !DIR$ INLINEALWAYS prodmat3
9180 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9184 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9186 crc double precision auxmat(2,2),prod_(2,2)
9189 crc call transpose2(kk(1,1),auxmat(1,1))
9190 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9191 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9193 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9194 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9195 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9196 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9197 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9198 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9199 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9200 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9203 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9204 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9206 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9207 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9208 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9209 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9210 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9211 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9212 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9213 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9216 c call transpose2(a2(1,1),a2t(1,1))
9219 crc print *,((prod_(i,j),i=1,2),j=1,2)
9220 crc print *,((prod(i,j),i=1,2),j=1,2)