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
4781 if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4782 &(itype(i).eq.ntyp1)) cycle
4786 theti2=0.5d0*theta(i)
4787 ityp2=ithetyp(itype(i-1))
4789 coskt(k)=dcos(k*theti2)
4790 sinkt(k)=dsin(k*theti2)
4793 if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
4796 if (phii.ne.phii) phii=150.0
4800 ityp1=ithetyp(itype(i-2))
4802 cosph1(k)=dcos(k*phii)
4803 sinph1(k)=dsin(k*phii)
4807 ityp1=ithetyp(itype(i-2))
4813 if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
4816 if (phii1.ne.phii1) phii1=150.0
4821 ityp3=ithetyp(itype(i))
4823 cosph2(k)=dcos(k*phii1)
4824 sinph2(k)=dsin(k*phii1)
4828 ityp3=ithetyp(itype(i))
4834 ethetai=aa0thet(ityp1,ityp2,ityp3)
4837 ccl=cosph1(l)*cosph2(k-l)
4838 ssl=sinph1(l)*sinph2(k-l)
4839 scl=sinph1(l)*cosph2(k-l)
4840 csl=cosph1(l)*sinph2(k-l)
4841 cosph1ph2(l,k)=ccl-ssl
4842 cosph1ph2(k,l)=ccl+ssl
4843 sinph1ph2(l,k)=scl+csl
4844 sinph1ph2(k,l)=scl-csl
4848 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4849 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4850 write (iout,*) "coskt and sinkt"
4852 write (iout,*) k,coskt(k),sinkt(k)
4856 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4857 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4860 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4861 & " ethetai",ethetai
4864 write (iout,*) "cosph and sinph"
4866 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4868 write (iout,*) "cosph1ph2 and sinph2ph2"
4871 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4872 & sinph1ph2(l,k),sinph1ph2(k,l)
4875 write(iout,*) "ethetai",ethetai
4879 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4880 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4881 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4882 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4883 ethetai=ethetai+sinkt(m)*aux
4884 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4885 dephii=dephii+k*sinkt(m)*(
4886 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4887 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4888 dephii1=dephii1+k*sinkt(m)*(
4889 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4890 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4892 & write (iout,*) "m",m," k",k," bbthet",
4893 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4894 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4895 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4896 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4900 & write(iout,*) "ethetai",ethetai
4904 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4905 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4906 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4907 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4908 ethetai=ethetai+sinkt(m)*aux
4909 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4910 dephii=dephii+l*sinkt(m)*(
4911 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4912 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4913 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4914 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4915 dephii1=dephii1+(k-l)*sinkt(m)*(
4916 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4917 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4918 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
4919 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4921 write (iout,*) "m",m," k",k," l",l," ffthet",
4922 & ffthet(l,k,m,ityp1,ityp2,ityp3),
4923 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4924 & ggthet(l,k,m,ityp1,ityp2,ityp3),
4925 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4926 write (iout,*) cosph1ph2(l,k)*sinkt(m),
4927 & cosph1ph2(k,l)*sinkt(m),
4928 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4935 if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
4936 & 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
4937 & phii1*rad2deg,ethetai
4939 etheta=etheta+ethetai
4940 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4941 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4942 gloc(nphi+i-2,icg)=wang*dethetai
4948 c-----------------------------------------------------------------------------
4949 subroutine esc(escloc)
4950 C Calculate the local energy of a side chain and its derivatives in the
4951 C corresponding virtual-bond valence angles THETA and the spherical angles
4953 implicit real*8 (a-h,o-z)
4954 include 'DIMENSIONS'
4955 include 'COMMON.GEO'
4956 include 'COMMON.LOCAL'
4957 include 'COMMON.VAR'
4958 include 'COMMON.INTERACT'
4959 include 'COMMON.DERIV'
4960 include 'COMMON.CHAIN'
4961 include 'COMMON.IOUNITS'
4962 include 'COMMON.NAMES'
4963 include 'COMMON.FFIELD'
4964 include 'COMMON.CONTROL'
4965 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4966 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4967 common /sccalc/ time11,time12,time112,theti,it,nlobit
4970 c write (iout,'(a)') 'ESC'
4971 do i=loc_start,loc_end
4973 if (it.eq.10) goto 1
4975 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4976 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4977 theti=theta(i+1)-pipol
4982 if (x(2).gt.pi-delta) then
4986 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4988 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4989 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4991 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4992 & ddersc0(1),dersc(1))
4993 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4994 & ddersc0(3),dersc(3))
4996 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4998 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4999 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
5000 & dersc0(2),esclocbi,dersc02)
5001 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5003 call splinthet(x(2),0.5d0*delta,ss,ssd)
5008 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5010 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5011 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5013 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5015 c write (iout,*) escloci
5016 else if (x(2).lt.delta) then
5020 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5022 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5023 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5025 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5026 & ddersc0(1),dersc(1))
5027 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5028 & ddersc0(3),dersc(3))
5030 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5032 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5033 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5034 & dersc0(2),esclocbi,dersc02)
5035 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5040 call splinthet(x(2),0.5d0*delta,ss,ssd)
5042 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5044 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5045 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5047 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5048 c write (iout,*) escloci
5050 call enesc(x,escloci,dersc,ddummy,.false.)
5053 escloc=escloc+escloci
5054 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5055 & 'escloc',i,escloci
5056 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5058 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5060 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5061 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5066 C---------------------------------------------------------------------------
5067 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5068 implicit real*8 (a-h,o-z)
5069 include 'DIMENSIONS'
5070 include 'COMMON.GEO'
5071 include 'COMMON.LOCAL'
5072 include 'COMMON.IOUNITS'
5073 common /sccalc/ time11,time12,time112,theti,it,nlobit
5074 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5075 double precision contr(maxlob,-1:1)
5077 c write (iout,*) 'it=',it,' nlobit=',nlobit
5081 if (mixed) ddersc(j)=0.0d0
5085 C Because of periodicity of the dependence of the SC energy in omega we have
5086 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5087 C To avoid underflows, first compute & store the exponents.
5095 z(k)=x(k)-censc(k,j,it)
5100 Axk=Axk+gaussc(l,k,j,it)*z(l)
5106 expfac=expfac+Ax(k,j,iii)*z(k)
5114 C As in the case of ebend, we want to avoid underflows in exponentiation and
5115 C subsequent NaNs and INFs in energy calculation.
5116 C Find the largest exponent
5120 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5124 cd print *,'it=',it,' emin=',emin
5126 C Compute the contribution to SC energy and derivatives
5131 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5132 if(adexp.ne.adexp) adexp=1.0
5135 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5137 cd print *,'j=',j,' expfac=',expfac
5138 escloc_i=escloc_i+expfac
5140 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5144 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5145 & +gaussc(k,2,j,it))*expfac
5152 dersc(1)=dersc(1)/cos(theti)**2
5153 ddersc(1)=ddersc(1)/cos(theti)**2
5156 escloci=-(dlog(escloc_i)-emin)
5158 dersc(j)=dersc(j)/escloc_i
5162 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5167 C------------------------------------------------------------------------------
5168 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5169 implicit real*8 (a-h,o-z)
5170 include 'DIMENSIONS'
5171 include 'COMMON.GEO'
5172 include 'COMMON.LOCAL'
5173 include 'COMMON.IOUNITS'
5174 common /sccalc/ time11,time12,time112,theti,it,nlobit
5175 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5176 double precision contr(maxlob)
5187 z(k)=x(k)-censc(k,j,it)
5193 Axk=Axk+gaussc(l,k,j,it)*z(l)
5199 expfac=expfac+Ax(k,j)*z(k)
5204 C As in the case of ebend, we want to avoid underflows in exponentiation and
5205 C subsequent NaNs and INFs in energy calculation.
5206 C Find the largest exponent
5209 if (emin.gt.contr(j)) emin=contr(j)
5213 C Compute the contribution to SC energy and derivatives
5217 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5218 escloc_i=escloc_i+expfac
5220 dersc(k)=dersc(k)+Ax(k,j)*expfac
5222 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5223 & +gaussc(1,2,j,it))*expfac
5227 dersc(1)=dersc(1)/cos(theti)**2
5228 dersc12=dersc12/cos(theti)**2
5229 escloci=-(dlog(escloc_i)-emin)
5231 dersc(j)=dersc(j)/escloc_i
5233 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5237 c----------------------------------------------------------------------------------
5238 subroutine esc(escloc)
5239 C Calculate the local energy of a side chain and its derivatives in the
5240 C corresponding virtual-bond valence angles THETA and the spherical angles
5241 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5242 C added by Urszula Kozlowska. 07/11/2007
5244 implicit real*8 (a-h,o-z)
5245 include 'DIMENSIONS'
5246 include 'COMMON.GEO'
5247 include 'COMMON.LOCAL'
5248 include 'COMMON.VAR'
5249 include 'COMMON.SCROT'
5250 include 'COMMON.INTERACT'
5251 include 'COMMON.DERIV'
5252 include 'COMMON.CHAIN'
5253 include 'COMMON.IOUNITS'
5254 include 'COMMON.NAMES'
5255 include 'COMMON.FFIELD'
5256 include 'COMMON.CONTROL'
5257 include 'COMMON.VECTORS'
5258 double precision x_prime(3),y_prime(3),z_prime(3)
5259 & , sumene,dsc_i,dp2_i,x(65),
5260 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5261 & de_dxx,de_dyy,de_dzz,de_dt
5262 double precision s1_t,s1_6_t,s2_t,s2_6_t
5264 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5265 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5266 & dt_dCi(3),dt_dCi1(3)
5267 common /sccalc/ time11,time12,time112,theti,it,nlobit
5270 do i=loc_start,loc_end
5271 costtab(i+1) =dcos(theta(i+1))
5272 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5273 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5274 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5275 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5276 cosfac=dsqrt(cosfac2)
5277 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5278 sinfac=dsqrt(sinfac2)
5280 if (it.eq.10) goto 1
5282 C Compute the axes of tghe local cartesian coordinates system; store in
5283 c x_prime, y_prime and z_prime
5290 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5291 C & dc_norm(3,i+nres)
5293 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5294 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5297 z_prime(j) = -uz(j,i-1)
5300 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5301 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5302 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5303 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5304 c & " xy",scalar(x_prime(1),y_prime(1)),
5305 c & " xz",scalar(x_prime(1),z_prime(1)),
5306 c & " yy",scalar(y_prime(1),y_prime(1)),
5307 c & " yz",scalar(y_prime(1),z_prime(1)),
5308 c & " zz",scalar(z_prime(1),z_prime(1))
5310 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5311 C to local coordinate system. Store in xx, yy, zz.
5317 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5318 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5319 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5326 C Compute the energy of the ith side cbain
5328 c write (2,*) "xx",xx," yy",yy," zz",zz
5331 x(j) = sc_parmin(j,it)
5334 Cc diagnostics - remove later
5336 yy1 = dsin(alph(2))*dcos(omeg(2))
5337 zz1 = -dsin(alph(2))*dsin(omeg(2))
5338 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5339 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5341 C," --- ", xx_w,yy_w,zz_w
5344 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5345 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5347 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5348 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5350 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5351 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5352 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5353 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5354 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5356 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5357 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5358 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5359 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5360 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5362 dsc_i = 0.743d0+x(61)
5364 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5365 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5366 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5367 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5368 s1=(1+x(63))/(0.1d0 + dscp1)
5369 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5370 s2=(1+x(65))/(0.1d0 + dscp2)
5371 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5372 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5373 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5374 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5376 c & dscp1,dscp2,sumene
5377 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5378 escloc = escloc + sumene
5379 c write (2,*) "i",i," escloc",sumene,escloc
5382 C This section to check the numerical derivatives of the energy of ith side
5383 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5384 C #define DEBUG in the code to turn it on.
5386 write (2,*) "sumene =",sumene
5390 write (2,*) xx,yy,zz
5391 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5392 de_dxx_num=(sumenep-sumene)/aincr
5394 write (2,*) "xx+ sumene from enesc=",sumenep
5397 write (2,*) xx,yy,zz
5398 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5399 de_dyy_num=(sumenep-sumene)/aincr
5401 write (2,*) "yy+ sumene from enesc=",sumenep
5404 write (2,*) xx,yy,zz
5405 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5406 de_dzz_num=(sumenep-sumene)/aincr
5408 write (2,*) "zz+ sumene from enesc=",sumenep
5409 costsave=cost2tab(i+1)
5410 sintsave=sint2tab(i+1)
5411 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5412 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5413 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5414 de_dt_num=(sumenep-sumene)/aincr
5415 write (2,*) " t+ sumene from enesc=",sumenep
5416 cost2tab(i+1)=costsave
5417 sint2tab(i+1)=sintsave
5418 C End of diagnostics section.
5421 C Compute the gradient of esc
5423 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5424 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5425 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5426 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5427 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5428 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5429 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5430 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5431 pom1=(sumene3*sint2tab(i+1)+sumene1)
5432 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5433 pom2=(sumene4*cost2tab(i+1)+sumene2)
5434 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5435 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5436 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5437 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5439 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5440 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5441 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5443 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5444 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5445 & +(pom1+pom2)*pom_dx
5447 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5450 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5451 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5452 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5454 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5455 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5456 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5457 & +x(59)*zz**2 +x(60)*xx*zz
5458 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5459 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5460 & +(pom1-pom2)*pom_dy
5462 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5465 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5466 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5467 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5468 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5469 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5470 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5471 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5472 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5474 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5477 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5478 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5479 & +pom1*pom_dt1+pom2*pom_dt2
5481 write(2,*), "de_dt = ", de_dt,de_dt_num
5485 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5486 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5487 cosfac2xx=cosfac2*xx
5488 sinfac2yy=sinfac2*yy
5490 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5492 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5494 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5495 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5496 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5497 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5498 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5499 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5500 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5501 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5502 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5503 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5507 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5508 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5511 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5512 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5513 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5515 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5516 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5520 dXX_Ctab(k,i)=dXX_Ci(k)
5521 dXX_C1tab(k,i)=dXX_Ci1(k)
5522 dYY_Ctab(k,i)=dYY_Ci(k)
5523 dYY_C1tab(k,i)=dYY_Ci1(k)
5524 dZZ_Ctab(k,i)=dZZ_Ci(k)
5525 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5526 dXX_XYZtab(k,i)=dXX_XYZ(k)
5527 dYY_XYZtab(k,i)=dYY_XYZ(k)
5528 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5532 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5533 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5534 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5535 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5536 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5538 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5539 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5540 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5541 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5542 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5543 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5544 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5545 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5547 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5548 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5550 C to check gradient call subroutine check_grad
5556 c------------------------------------------------------------------------------
5557 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5559 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5560 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5561 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5562 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5564 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5565 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5567 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5568 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5569 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5570 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5571 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5573 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5574 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5575 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5576 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5577 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5579 dsc_i = 0.743d0+x(61)
5581 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5582 & *(xx*cost2+yy*sint2))
5583 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5584 & *(xx*cost2-yy*sint2))
5585 s1=(1+x(63))/(0.1d0 + dscp1)
5586 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5587 s2=(1+x(65))/(0.1d0 + dscp2)
5588 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5589 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5590 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5595 c------------------------------------------------------------------------------
5596 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5598 C This procedure calculates two-body contact function g(rij) and its derivative:
5601 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5604 C where x=(rij-r0ij)/delta
5606 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5609 double precision rij,r0ij,eps0ij,fcont,fprimcont
5610 double precision x,x2,x4,delta
5614 if (x.lt.-1.0D0) then
5617 else if (x.le.1.0D0) then
5620 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5621 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5628 c------------------------------------------------------------------------------
5629 subroutine splinthet(theti,delta,ss,ssder)
5630 implicit real*8 (a-h,o-z)
5631 include 'DIMENSIONS'
5632 include 'COMMON.VAR'
5633 include 'COMMON.GEO'
5636 if (theti.gt.pipol) then
5637 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5639 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5644 c------------------------------------------------------------------------------
5645 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5647 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5648 double precision ksi,ksi2,ksi3,a1,a2,a3
5649 a1=fprim0*delta/(f1-f0)
5655 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5656 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5659 c------------------------------------------------------------------------------
5660 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5662 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5663 double precision ksi,ksi2,ksi3,a1,a2,a3
5668 a2=3*(f1x-f0x)-2*fprim0x*delta
5669 a3=fprim0x*delta-2*(f1x-f0x)
5670 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5673 C-----------------------------------------------------------------------------
5675 C-----------------------------------------------------------------------------
5676 subroutine etor(etors,edihcnstr)
5677 implicit real*8 (a-h,o-z)
5678 include 'DIMENSIONS'
5679 include 'COMMON.VAR'
5680 include 'COMMON.GEO'
5681 include 'COMMON.LOCAL'
5682 include 'COMMON.TORSION'
5683 include 'COMMON.INTERACT'
5684 include 'COMMON.DERIV'
5685 include 'COMMON.CHAIN'
5686 include 'COMMON.NAMES'
5687 include 'COMMON.IOUNITS'
5688 include 'COMMON.FFIELD'
5689 include 'COMMON.TORCNSTR'
5690 include 'COMMON.CONTROL'
5692 C Set lprn=.true. for debugging
5696 do i=iphi_start,iphi_end
5698 itori=itortyp(itype(i-2))
5699 itori1=itortyp(itype(i-1))
5702 C Proline-Proline pair is a special case...
5703 if (itori.eq.3 .and. itori1.eq.3) then
5704 if (phii.gt.-dwapi3) then
5706 fac=1.0D0/(1.0D0-cosphi)
5707 etorsi=v1(1,3,3)*fac
5708 etorsi=etorsi+etorsi
5709 etors=etors+etorsi-v1(1,3,3)
5710 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5711 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5714 v1ij=v1(j+1,itori,itori1)
5715 v2ij=v2(j+1,itori,itori1)
5718 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5719 if (energy_dec) etors_ii=etors_ii+
5720 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5721 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5725 v1ij=v1(j,itori,itori1)
5726 v2ij=v2(j,itori,itori1)
5729 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5730 if (energy_dec) etors_ii=etors_ii+
5731 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5732 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5735 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5738 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5739 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5740 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5741 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5742 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5744 ! 6/20/98 - dihedral angle constraints
5747 itori=idih_constr(i)
5750 if (difi.gt.drange(i)) then
5752 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5753 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5754 else if (difi.lt.-drange(i)) then
5756 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5757 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5759 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5760 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5762 ! write (iout,*) 'edihcnstr',edihcnstr
5765 c------------------------------------------------------------------------------
5766 subroutine etor_d(etors_d)
5770 c----------------------------------------------------------------------------
5772 subroutine etor(etors,edihcnstr)
5773 implicit real*8 (a-h,o-z)
5774 include 'DIMENSIONS'
5775 include 'COMMON.VAR'
5776 include 'COMMON.GEO'
5777 include 'COMMON.LOCAL'
5778 include 'COMMON.TORSION'
5779 include 'COMMON.INTERACT'
5780 include 'COMMON.DERIV'
5781 include 'COMMON.CHAIN'
5782 include 'COMMON.NAMES'
5783 include 'COMMON.IOUNITS'
5784 include 'COMMON.FFIELD'
5785 include 'COMMON.TORCNSTR'
5786 include 'COMMON.CONTROL'
5788 C Set lprn=.true. for debugging
5792 do i=iphi_start,iphi_end
5794 itori=itortyp(itype(i-2))
5795 itori1=itortyp(itype(i-1))
5798 C Regular cosine and sine terms
5799 do j=1,nterm(itori,itori1)
5800 v1ij=v1(j,itori,itori1)
5801 v2ij=v2(j,itori,itori1)
5804 etors=etors+v1ij*cosphi+v2ij*sinphi
5805 if (energy_dec) etors_ii=etors_ii+
5806 & v1ij*cosphi+v2ij*sinphi
5807 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5811 C E = SUM ----------------------------------- - v1
5812 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5814 cosphi=dcos(0.5d0*phii)
5815 sinphi=dsin(0.5d0*phii)
5816 do j=1,nlor(itori,itori1)
5817 vl1ij=vlor1(j,itori,itori1)
5818 vl2ij=vlor2(j,itori,itori1)
5819 vl3ij=vlor3(j,itori,itori1)
5820 pom=vl2ij*cosphi+vl3ij*sinphi
5821 pom1=1.0d0/(pom*pom+1.0d0)
5822 etors=etors+vl1ij*pom1
5823 if (energy_dec) etors_ii=etors_ii+
5826 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5828 C Subtract the constant term
5829 etors=etors-v0(itori,itori1)
5830 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5831 & 'etor',i,etors_ii-v0(itori,itori1)
5833 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5834 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5835 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5836 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5837 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5839 ! 6/20/98 - dihedral angle constraints
5841 c do i=1,ndih_constr
5842 do i=idihconstr_start,idihconstr_end
5843 itori=idih_constr(i)
5845 difi=pinorm(phii-phi0(i))
5846 if (difi.gt.drange(i)) then
5848 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5849 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5850 else if (difi.lt.-drange(i)) then
5852 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5853 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5857 c write (iout,*) "gloci", gloc(i-3,icg)
5858 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5859 cd & rad2deg*phi0(i), rad2deg*drange(i),
5860 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5862 cd write (iout,*) 'edihcnstr',edihcnstr
5865 c----------------------------------------------------------------------------
5866 subroutine etor_d(etors_d)
5867 C 6/23/01 Compute double torsional energy
5868 implicit real*8 (a-h,o-z)
5869 include 'DIMENSIONS'
5870 include 'COMMON.VAR'
5871 include 'COMMON.GEO'
5872 include 'COMMON.LOCAL'
5873 include 'COMMON.TORSION'
5874 include 'COMMON.INTERACT'
5875 include 'COMMON.DERIV'
5876 include 'COMMON.CHAIN'
5877 include 'COMMON.NAMES'
5878 include 'COMMON.IOUNITS'
5879 include 'COMMON.FFIELD'
5880 include 'COMMON.TORCNSTR'
5882 C Set lprn=.true. for debugging
5886 do i=iphid_start,iphid_end
5887 itori=itortyp(itype(i-2))
5888 itori1=itortyp(itype(i-1))
5889 itori2=itortyp(itype(i))
5894 do j=1,ntermd_1(itori,itori1,itori2)
5895 v1cij=v1c(1,j,itori,itori1,itori2)
5896 v1sij=v1s(1,j,itori,itori1,itori2)
5897 v2cij=v1c(2,j,itori,itori1,itori2)
5898 v2sij=v1s(2,j,itori,itori1,itori2)
5899 cosphi1=dcos(j*phii)
5900 sinphi1=dsin(j*phii)
5901 cosphi2=dcos(j*phii1)
5902 sinphi2=dsin(j*phii1)
5903 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5904 & v2cij*cosphi2+v2sij*sinphi2
5905 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5906 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5908 do k=2,ntermd_2(itori,itori1,itori2)
5910 v1cdij = v2c(k,l,itori,itori1,itori2)
5911 v2cdij = v2c(l,k,itori,itori1,itori2)
5912 v1sdij = v2s(k,l,itori,itori1,itori2)
5913 v2sdij = v2s(l,k,itori,itori1,itori2)
5914 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5915 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5916 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5917 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5918 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5919 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5920 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5921 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5922 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5923 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5926 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5927 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5928 c write (iout,*) "gloci", gloc(i-3,icg)
5933 c------------------------------------------------------------------------------
5934 subroutine eback_sc_corr(esccor)
5935 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5936 c conformational states; temporarily implemented as differences
5937 c between UNRES torsional potentials (dependent on three types of
5938 c residues) and the torsional potentials dependent on all 20 types
5939 c of residues computed from AM1 energy surfaces of terminally-blocked
5940 c amino-acid residues.
5941 implicit real*8 (a-h,o-z)
5942 include 'DIMENSIONS'
5943 include 'COMMON.VAR'
5944 include 'COMMON.GEO'
5945 include 'COMMON.LOCAL'
5946 include 'COMMON.TORSION'
5947 include 'COMMON.SCCOR'
5948 include 'COMMON.INTERACT'
5949 include 'COMMON.DERIV'
5950 include 'COMMON.CHAIN'
5951 include 'COMMON.NAMES'
5952 include 'COMMON.IOUNITS'
5953 include 'COMMON.FFIELD'
5954 include 'COMMON.CONTROL'
5956 C Set lprn=.true. for debugging
5959 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5961 do i=itau_start,itau_end
5963 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
5964 isccori=isccortyp(itype(i-2))
5965 isccori1=isccortyp(itype(i-1))
5967 cccc Added 9 May 2012
5968 cc Tauangle is torsional engle depending on the value of first digit
5969 c(see comment below)
5970 cc Omicron is flat angle depending on the value of first digit
5971 c(see comment below)
5974 do intertyp=1,3 !intertyp
5975 cc Added 09 May 2012 (Adasko)
5976 cc Intertyp means interaction type of backbone mainchain correlation:
5977 c 1 = SC...Ca...Ca...Ca
5978 c 2 = Ca...Ca...Ca...SC
5979 c 3 = SC...Ca...Ca...SCi
5981 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5982 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
5983 & (itype(i-1).eq.21)))
5984 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5985 & .or.(itype(i-2).eq.21)))
5986 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5987 & (itype(i-1).eq.21)))) cycle
5988 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
5989 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
5991 do j=1,nterm_sccor(isccori,isccori1)
5992 v1ij=v1sccor(j,intertyp,isccori,isccori1)
5993 v2ij=v2sccor(j,intertyp,isccori,isccori1)
5994 cosphi=dcos(j*tauangle(intertyp,i))
5995 sinphi=dsin(j*tauangle(intertyp,i))
5996 esccor=esccor+v1ij*cosphi+v2ij*sinphi
5997 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5999 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6000 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
6001 c &gloc_sc(intertyp,i-3,icg)
6003 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6004 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
6005 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
6006 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
6007 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6011 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6015 c----------------------------------------------------------------------------
6016 subroutine multibody(ecorr)
6017 C This subroutine calculates multi-body contributions to energy following
6018 C the idea of Skolnick et al. If side chains I and J make a contact and
6019 C at the same time side chains I+1 and J+1 make a contact, an extra
6020 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6021 implicit real*8 (a-h,o-z)
6022 include 'DIMENSIONS'
6023 include 'COMMON.IOUNITS'
6024 include 'COMMON.DERIV'
6025 include 'COMMON.INTERACT'
6026 include 'COMMON.CONTACTS'
6027 double precision gx(3),gx1(3)
6030 C Set lprn=.true. for debugging
6034 write (iout,'(a)') 'Contact function values:'
6036 write (iout,'(i2,20(1x,i2,f10.5))')
6037 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6052 num_conti=num_cont(i)
6053 num_conti1=num_cont(i1)
6058 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6059 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6060 cd & ' ishift=',ishift
6061 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6062 C The system gains extra energy.
6063 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6064 endif ! j1==j+-ishift
6073 c------------------------------------------------------------------------------
6074 double precision function esccorr(i,j,k,l,jj,kk)
6075 implicit real*8 (a-h,o-z)
6076 include 'DIMENSIONS'
6077 include 'COMMON.IOUNITS'
6078 include 'COMMON.DERIV'
6079 include 'COMMON.INTERACT'
6080 include 'COMMON.CONTACTS'
6081 double precision gx(3),gx1(3)
6086 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6087 C Calculate the multi-body contribution to energy.
6088 C Calculate multi-body contributions to the gradient.
6089 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6090 cd & k,l,(gacont(m,kk,k),m=1,3)
6092 gx(m) =ekl*gacont(m,jj,i)
6093 gx1(m)=eij*gacont(m,kk,k)
6094 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6095 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6096 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6097 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6101 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6106 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6112 c------------------------------------------------------------------------------
6113 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6114 C This subroutine calculates multi-body contributions to hydrogen-bonding
6115 implicit real*8 (a-h,o-z)
6116 include 'DIMENSIONS'
6117 include 'COMMON.IOUNITS'
6120 parameter (max_cont=maxconts)
6121 parameter (max_dim=26)
6122 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6123 double precision zapas(max_dim,maxconts,max_fg_procs),
6124 & zapas_recv(max_dim,maxconts,max_fg_procs)
6125 common /przechowalnia/ zapas
6126 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6127 & status_array(MPI_STATUS_SIZE,maxconts*2)
6129 include 'COMMON.SETUP'
6130 include 'COMMON.FFIELD'
6131 include 'COMMON.DERIV'
6132 include 'COMMON.INTERACT'
6133 include 'COMMON.CONTACTS'
6134 include 'COMMON.CONTROL'
6135 include 'COMMON.LOCAL'
6136 double precision gx(3),gx1(3),time00
6139 C Set lprn=.true. for debugging
6144 if (nfgtasks.le.1) goto 30
6146 write (iout,'(a)') 'Contact function values before RECEIVE:'
6148 write (iout,'(2i3,50(1x,i2,f5.2))')
6149 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6150 & j=1,num_cont_hb(i))
6154 do i=1,ntask_cont_from
6157 do i=1,ntask_cont_to
6160 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6162 C Make the list of contacts to send to send to other procesors
6163 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6165 do i=iturn3_start,iturn3_end
6166 c write (iout,*) "make contact list turn3",i," num_cont",
6168 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6170 do i=iturn4_start,iturn4_end
6171 c write (iout,*) "make contact list turn4",i," num_cont",
6173 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6177 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6179 do j=1,num_cont_hb(i)
6182 iproc=iint_sent_local(k,jjc,ii)
6183 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6184 if (iproc.gt.0) then
6185 ncont_sent(iproc)=ncont_sent(iproc)+1
6186 nn=ncont_sent(iproc)
6188 zapas(2,nn,iproc)=jjc
6189 zapas(3,nn,iproc)=facont_hb(j,i)
6190 zapas(4,nn,iproc)=ees0p(j,i)
6191 zapas(5,nn,iproc)=ees0m(j,i)
6192 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6193 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6194 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6195 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6196 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6197 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6198 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6199 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6200 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6201 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6202 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6203 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6204 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6205 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6206 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6207 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6208 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6209 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6210 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6211 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6212 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6219 & "Numbers of contacts to be sent to other processors",
6220 & (ncont_sent(i),i=1,ntask_cont_to)
6221 write (iout,*) "Contacts sent"
6222 do ii=1,ntask_cont_to
6224 iproc=itask_cont_to(ii)
6225 write (iout,*) nn," contacts to processor",iproc,
6226 & " of CONT_TO_COMM group"
6228 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6236 CorrelID1=nfgtasks+fg_rank+1
6238 C Receive the numbers of needed contacts from other processors
6239 do ii=1,ntask_cont_from
6240 iproc=itask_cont_from(ii)
6242 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6243 & FG_COMM,req(ireq),IERR)
6245 c write (iout,*) "IRECV ended"
6247 C Send the number of contacts needed by other processors
6248 do ii=1,ntask_cont_to
6249 iproc=itask_cont_to(ii)
6251 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6252 & FG_COMM,req(ireq),IERR)
6254 c write (iout,*) "ISEND ended"
6255 c write (iout,*) "number of requests (nn)",ireq
6258 & call MPI_Waitall(ireq,req,status_array,ierr)
6260 c & "Numbers of contacts to be received from other processors",
6261 c & (ncont_recv(i),i=1,ntask_cont_from)
6265 do ii=1,ntask_cont_from
6266 iproc=itask_cont_from(ii)
6268 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6269 c & " of CONT_TO_COMM group"
6273 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6274 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6275 c write (iout,*) "ireq,req",ireq,req(ireq)
6278 C Send the contacts to processors that need them
6279 do ii=1,ntask_cont_to
6280 iproc=itask_cont_to(ii)
6282 c write (iout,*) nn," contacts to processor",iproc,
6283 c & " of CONT_TO_COMM group"
6286 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6287 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6288 c write (iout,*) "ireq,req",ireq,req(ireq)
6290 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6294 c write (iout,*) "number of requests (contacts)",ireq
6295 c write (iout,*) "req",(req(i),i=1,4)
6298 & call MPI_Waitall(ireq,req,status_array,ierr)
6299 do iii=1,ntask_cont_from
6300 iproc=itask_cont_from(iii)
6303 write (iout,*) "Received",nn," contacts from processor",iproc,
6304 & " of CONT_FROM_COMM group"
6307 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6312 ii=zapas_recv(1,i,iii)
6313 c Flag the received contacts to prevent double-counting
6314 jj=-zapas_recv(2,i,iii)
6315 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6317 nnn=num_cont_hb(ii)+1
6320 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6321 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6322 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6323 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6324 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6325 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6326 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6327 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6328 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6329 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6330 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6331 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6332 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6333 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6334 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6335 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6336 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6337 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6338 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6339 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6340 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6341 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6342 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6343 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6348 write (iout,'(a)') 'Contact function values after receive:'
6350 write (iout,'(2i3,50(1x,i3,f5.2))')
6351 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6352 & j=1,num_cont_hb(i))
6359 write (iout,'(a)') 'Contact function values:'
6361 write (iout,'(2i3,50(1x,i3,f5.2))')
6362 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6363 & j=1,num_cont_hb(i))
6367 C Remove the loop below after debugging !!!
6374 C Calculate the local-electrostatic correlation terms
6375 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6377 num_conti=num_cont_hb(i)
6378 num_conti1=num_cont_hb(i+1)
6385 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6386 c & ' jj=',jj,' kk=',kk
6387 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6388 & .or. j.lt.0 .and. j1.gt.0) .and.
6389 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6390 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6391 C The system gains extra energy.
6392 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6393 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6394 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6396 else if (j1.eq.j) then
6397 C Contacts I-J and I-(J+1) occur simultaneously.
6398 C The system loses extra energy.
6399 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6404 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6405 c & ' jj=',jj,' kk=',kk
6407 C Contacts I-J and (I+1)-J occur simultaneously.
6408 C The system loses extra energy.
6409 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6416 c------------------------------------------------------------------------------
6417 subroutine add_hb_contact(ii,jj,itask)
6418 implicit real*8 (a-h,o-z)
6419 include "DIMENSIONS"
6420 include "COMMON.IOUNITS"
6423 parameter (max_cont=maxconts)
6424 parameter (max_dim=26)
6425 include "COMMON.CONTACTS"
6426 double precision zapas(max_dim,maxconts,max_fg_procs),
6427 & zapas_recv(max_dim,maxconts,max_fg_procs)
6428 common /przechowalnia/ zapas
6429 integer i,j,ii,jj,iproc,itask(4),nn
6430 c write (iout,*) "itask",itask
6433 if (iproc.gt.0) then
6434 do j=1,num_cont_hb(ii)
6436 c write (iout,*) "i",ii," j",jj," jjc",jjc
6438 ncont_sent(iproc)=ncont_sent(iproc)+1
6439 nn=ncont_sent(iproc)
6440 zapas(1,nn,iproc)=ii
6441 zapas(2,nn,iproc)=jjc
6442 zapas(3,nn,iproc)=facont_hb(j,ii)
6443 zapas(4,nn,iproc)=ees0p(j,ii)
6444 zapas(5,nn,iproc)=ees0m(j,ii)
6445 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6446 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6447 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6448 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6449 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6450 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6451 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6452 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6453 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6454 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6455 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6456 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6457 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6458 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6459 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6460 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6461 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6462 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6463 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6464 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6465 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6473 c------------------------------------------------------------------------------
6474 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6476 C This subroutine calculates multi-body contributions to hydrogen-bonding
6477 implicit real*8 (a-h,o-z)
6478 include 'DIMENSIONS'
6479 include 'COMMON.IOUNITS'
6482 parameter (max_cont=maxconts)
6483 parameter (max_dim=70)
6484 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6485 double precision zapas(max_dim,maxconts,max_fg_procs),
6486 & zapas_recv(max_dim,maxconts,max_fg_procs)
6487 common /przechowalnia/ zapas
6488 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6489 & status_array(MPI_STATUS_SIZE,maxconts*2)
6491 include 'COMMON.SETUP'
6492 include 'COMMON.FFIELD'
6493 include 'COMMON.DERIV'
6494 include 'COMMON.LOCAL'
6495 include 'COMMON.INTERACT'
6496 include 'COMMON.CONTACTS'
6497 include 'COMMON.CHAIN'
6498 include 'COMMON.CONTROL'
6499 double precision gx(3),gx1(3)
6500 integer num_cont_hb_old(maxres)
6502 double precision eello4,eello5,eelo6,eello_turn6
6503 external eello4,eello5,eello6,eello_turn6
6504 C Set lprn=.true. for debugging
6509 num_cont_hb_old(i)=num_cont_hb(i)
6513 if (nfgtasks.le.1) goto 30
6515 write (iout,'(a)') 'Contact function values before RECEIVE:'
6517 write (iout,'(2i3,50(1x,i2,f5.2))')
6518 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6519 & j=1,num_cont_hb(i))
6523 do i=1,ntask_cont_from
6526 do i=1,ntask_cont_to
6529 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6531 C Make the list of contacts to send to send to other procesors
6532 do i=iturn3_start,iturn3_end
6533 c write (iout,*) "make contact list turn3",i," num_cont",
6535 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6537 do i=iturn4_start,iturn4_end
6538 c write (iout,*) "make contact list turn4",i," num_cont",
6540 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6544 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6546 do j=1,num_cont_hb(i)
6549 iproc=iint_sent_local(k,jjc,ii)
6550 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6551 if (iproc.ne.0) then
6552 ncont_sent(iproc)=ncont_sent(iproc)+1
6553 nn=ncont_sent(iproc)
6555 zapas(2,nn,iproc)=jjc
6556 zapas(3,nn,iproc)=d_cont(j,i)
6560 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6565 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6573 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6584 & "Numbers of contacts to be sent to other processors",
6585 & (ncont_sent(i),i=1,ntask_cont_to)
6586 write (iout,*) "Contacts sent"
6587 do ii=1,ntask_cont_to
6589 iproc=itask_cont_to(ii)
6590 write (iout,*) nn," contacts to processor",iproc,
6591 & " of CONT_TO_COMM group"
6593 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6601 CorrelID1=nfgtasks+fg_rank+1
6603 C Receive the numbers of needed contacts from other processors
6604 do ii=1,ntask_cont_from
6605 iproc=itask_cont_from(ii)
6607 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6608 & FG_COMM,req(ireq),IERR)
6610 c write (iout,*) "IRECV ended"
6612 C Send the number of contacts needed by other processors
6613 do ii=1,ntask_cont_to
6614 iproc=itask_cont_to(ii)
6616 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6617 & FG_COMM,req(ireq),IERR)
6619 c write (iout,*) "ISEND ended"
6620 c write (iout,*) "number of requests (nn)",ireq
6623 & call MPI_Waitall(ireq,req,status_array,ierr)
6625 c & "Numbers of contacts to be received from other processors",
6626 c & (ncont_recv(i),i=1,ntask_cont_from)
6630 do ii=1,ntask_cont_from
6631 iproc=itask_cont_from(ii)
6633 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6634 c & " of CONT_TO_COMM group"
6638 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6639 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6640 c write (iout,*) "ireq,req",ireq,req(ireq)
6643 C Send the contacts to processors that need them
6644 do ii=1,ntask_cont_to
6645 iproc=itask_cont_to(ii)
6647 c write (iout,*) nn," contacts to processor",iproc,
6648 c & " of CONT_TO_COMM group"
6651 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6652 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6653 c write (iout,*) "ireq,req",ireq,req(ireq)
6655 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6659 c write (iout,*) "number of requests (contacts)",ireq
6660 c write (iout,*) "req",(req(i),i=1,4)
6663 & call MPI_Waitall(ireq,req,status_array,ierr)
6664 do iii=1,ntask_cont_from
6665 iproc=itask_cont_from(iii)
6668 write (iout,*) "Received",nn," contacts from processor",iproc,
6669 & " of CONT_FROM_COMM group"
6672 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6677 ii=zapas_recv(1,i,iii)
6678 c Flag the received contacts to prevent double-counting
6679 jj=-zapas_recv(2,i,iii)
6680 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6682 nnn=num_cont_hb(ii)+1
6685 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6689 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6694 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6702 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6711 write (iout,'(a)') 'Contact function values after receive:'
6713 write (iout,'(2i3,50(1x,i3,5f6.3))')
6714 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6715 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6722 write (iout,'(a)') 'Contact function values:'
6724 write (iout,'(2i3,50(1x,i2,5f6.3))')
6725 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6726 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6732 C Remove the loop below after debugging !!!
6739 C Calculate the dipole-dipole interaction energies
6740 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6741 do i=iatel_s,iatel_e+1
6742 num_conti=num_cont_hb(i)
6751 C Calculate the local-electrostatic correlation terms
6752 c write (iout,*) "gradcorr5 in eello5 before loop"
6754 c write (iout,'(i5,3f10.5)')
6755 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6757 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6758 c write (iout,*) "corr loop i",i
6760 num_conti=num_cont_hb(i)
6761 num_conti1=num_cont_hb(i+1)
6768 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6769 c & ' jj=',jj,' kk=',kk
6770 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6771 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6772 & .or. j.lt.0 .and. j1.gt.0) .and.
6773 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6774 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6775 C The system gains extra energy.
6777 sqd1=dsqrt(d_cont(jj,i))
6778 sqd2=dsqrt(d_cont(kk,i1))
6779 sred_geom = sqd1*sqd2
6780 IF (sred_geom.lt.cutoff_corr) THEN
6781 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6783 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6784 cd & ' jj=',jj,' kk=',kk
6785 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6786 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6788 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6789 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6792 cd write (iout,*) 'sred_geom=',sred_geom,
6793 cd & ' ekont=',ekont,' fprim=',fprimcont,
6794 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6795 cd write (iout,*) "g_contij",g_contij
6796 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6797 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6798 call calc_eello(i,jp,i+1,jp1,jj,kk)
6799 if (wcorr4.gt.0.0d0)
6800 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6801 if (energy_dec.and.wcorr4.gt.0.0d0)
6802 1 write (iout,'(a6,4i5,0pf7.3)')
6803 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6804 c write (iout,*) "gradcorr5 before eello5"
6806 c write (iout,'(i5,3f10.5)')
6807 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6809 if (wcorr5.gt.0.0d0)
6810 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6811 c write (iout,*) "gradcorr5 after eello5"
6813 c write (iout,'(i5,3f10.5)')
6814 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6816 if (energy_dec.and.wcorr5.gt.0.0d0)
6817 1 write (iout,'(a6,4i5,0pf7.3)')
6818 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6819 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6820 cd write(2,*)'ijkl',i,jp,i+1,jp1
6821 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6822 & .or. wturn6.eq.0.0d0))then
6823 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6824 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6825 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6826 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6827 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6828 cd & 'ecorr6=',ecorr6
6829 cd write (iout,'(4e15.5)') sred_geom,
6830 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6831 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6832 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6833 else if (wturn6.gt.0.0d0
6834 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6835 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6836 eturn6=eturn6+eello_turn6(i,jj,kk)
6837 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6838 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6839 cd write (2,*) 'multibody_eello:eturn6',eturn6
6848 num_cont_hb(i)=num_cont_hb_old(i)
6850 c write (iout,*) "gradcorr5 in eello5"
6852 c write (iout,'(i5,3f10.5)')
6853 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6857 c------------------------------------------------------------------------------
6858 subroutine add_hb_contact_eello(ii,jj,itask)
6859 implicit real*8 (a-h,o-z)
6860 include "DIMENSIONS"
6861 include "COMMON.IOUNITS"
6864 parameter (max_cont=maxconts)
6865 parameter (max_dim=70)
6866 include "COMMON.CONTACTS"
6867 double precision zapas(max_dim,maxconts,max_fg_procs),
6868 & zapas_recv(max_dim,maxconts,max_fg_procs)
6869 common /przechowalnia/ zapas
6870 integer i,j,ii,jj,iproc,itask(4),nn
6871 c write (iout,*) "itask",itask
6874 if (iproc.gt.0) then
6875 do j=1,num_cont_hb(ii)
6877 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6879 ncont_sent(iproc)=ncont_sent(iproc)+1
6880 nn=ncont_sent(iproc)
6881 zapas(1,nn,iproc)=ii
6882 zapas(2,nn,iproc)=jjc
6883 zapas(3,nn,iproc)=d_cont(j,ii)
6887 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6892 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6900 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6912 c------------------------------------------------------------------------------
6913 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6914 implicit real*8 (a-h,o-z)
6915 include 'DIMENSIONS'
6916 include 'COMMON.IOUNITS'
6917 include 'COMMON.DERIV'
6918 include 'COMMON.INTERACT'
6919 include 'COMMON.CONTACTS'
6920 double precision gx(3),gx1(3)
6930 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6931 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6932 C Following 4 lines for diagnostics.
6937 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6938 c & 'Contacts ',i,j,
6939 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6940 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6942 C Calculate the multi-body contribution to energy.
6943 c ecorr=ecorr+ekont*ees
6944 C Calculate multi-body contributions to the gradient.
6945 coeffpees0pij=coeffp*ees0pij
6946 coeffmees0mij=coeffm*ees0mij
6947 coeffpees0pkl=coeffp*ees0pkl
6948 coeffmees0mkl=coeffm*ees0mkl
6950 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6951 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6952 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6953 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6954 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6955 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6956 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6957 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6958 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6959 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6960 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6961 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6962 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6963 & coeffmees0mij*gacontm_hb2(ll,kk,k))
6964 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6965 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6966 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
6967 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6968 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6969 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6970 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6971 & coeffmees0mij*gacontm_hb3(ll,kk,k))
6972 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6973 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6974 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6979 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6980 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
6981 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6982 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6987 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6988 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
6989 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6990 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6993 c write (iout,*) "ehbcorr",ekont*ees
6998 C---------------------------------------------------------------------------
6999 subroutine dipole(i,j,jj)
7000 implicit real*8 (a-h,o-z)
7001 include 'DIMENSIONS'
7002 include 'COMMON.IOUNITS'
7003 include 'COMMON.CHAIN'
7004 include 'COMMON.FFIELD'
7005 include 'COMMON.DERIV'
7006 include 'COMMON.INTERACT'
7007 include 'COMMON.CONTACTS'
7008 include 'COMMON.TORSION'
7009 include 'COMMON.VAR'
7010 include 'COMMON.GEO'
7011 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7013 iti1 = itortyp(itype(i+1))
7014 if (j.lt.nres-1) then
7015 itj1 = itortyp(itype(j+1))
7020 dipi(iii,1)=Ub2(iii,i)
7021 dipderi(iii)=Ub2der(iii,i)
7022 dipi(iii,2)=b1(iii,iti1)
7023 dipj(iii,1)=Ub2(iii,j)
7024 dipderj(iii)=Ub2der(iii,j)
7025 dipj(iii,2)=b1(iii,itj1)
7029 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7032 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7039 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7043 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7048 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7049 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7051 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7053 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7055 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7060 C---------------------------------------------------------------------------
7061 subroutine calc_eello(i,j,k,l,jj,kk)
7063 C This subroutine computes matrices and vectors needed to calculate
7064 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7066 implicit real*8 (a-h,o-z)
7067 include 'DIMENSIONS'
7068 include 'COMMON.IOUNITS'
7069 include 'COMMON.CHAIN'
7070 include 'COMMON.DERIV'
7071 include 'COMMON.INTERACT'
7072 include 'COMMON.CONTACTS'
7073 include 'COMMON.TORSION'
7074 include 'COMMON.VAR'
7075 include 'COMMON.GEO'
7076 include 'COMMON.FFIELD'
7077 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7078 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7081 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7082 cd & ' jj=',jj,' kk=',kk
7083 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7084 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7085 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7088 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7089 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7092 call transpose2(aa1(1,1),aa1t(1,1))
7093 call transpose2(aa2(1,1),aa2t(1,1))
7096 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7097 & aa1tder(1,1,lll,kkk))
7098 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7099 & aa2tder(1,1,lll,kkk))
7103 C parallel orientation of the two CA-CA-CA frames.
7105 iti=itortyp(itype(i))
7109 itk1=itortyp(itype(k+1))
7110 itj=itortyp(itype(j))
7111 if (l.lt.nres-1) then
7112 itl1=itortyp(itype(l+1))
7116 C A1 kernel(j+1) A2T
7118 cd write (iout,'(3f10.5,5x,3f10.5)')
7119 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7121 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7122 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7123 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7124 C Following matrices are needed only for 6-th order cumulants
7125 IF (wcorr6.gt.0.0d0) THEN
7126 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7127 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7128 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7129 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7130 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7131 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7132 & ADtEAderx(1,1,1,1,1,1))
7134 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7135 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7136 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7137 & ADtEA1derx(1,1,1,1,1,1))
7139 C End 6-th order cumulants
7142 cd write (2,*) 'In calc_eello6'
7144 cd write (2,*) 'iii=',iii
7146 cd write (2,*) 'kkk=',kkk
7148 cd write (2,'(3(2f10.5),5x)')
7149 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7154 call transpose2(EUgder(1,1,k),auxmat(1,1))
7155 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7156 call transpose2(EUg(1,1,k),auxmat(1,1))
7157 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7158 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7162 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7163 & EAEAderx(1,1,lll,kkk,iii,1))
7167 C A1T kernel(i+1) A2
7168 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7169 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7170 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7171 C Following matrices are needed only for 6-th order cumulants
7172 IF (wcorr6.gt.0.0d0) THEN
7173 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7174 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7175 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7176 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7177 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7178 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7179 & ADtEAderx(1,1,1,1,1,2))
7180 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7181 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7182 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7183 & ADtEA1derx(1,1,1,1,1,2))
7185 C End 6-th order cumulants
7186 call transpose2(EUgder(1,1,l),auxmat(1,1))
7187 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7188 call transpose2(EUg(1,1,l),auxmat(1,1))
7189 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7190 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7194 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7195 & EAEAderx(1,1,lll,kkk,iii,2))
7200 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7201 C They are needed only when the fifth- or the sixth-order cumulants are
7203 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7204 call transpose2(AEA(1,1,1),auxmat(1,1))
7205 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7206 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7207 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7208 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7209 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7210 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7211 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7212 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7213 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7214 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7215 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7216 call transpose2(AEA(1,1,2),auxmat(1,1))
7217 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7218 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7219 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7220 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7221 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7222 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7223 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7224 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7225 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7226 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7227 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7228 C Calculate the Cartesian derivatives of the vectors.
7232 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7233 call matvec2(auxmat(1,1),b1(1,iti),
7234 & AEAb1derx(1,lll,kkk,iii,1,1))
7235 call matvec2(auxmat(1,1),Ub2(1,i),
7236 & AEAb2derx(1,lll,kkk,iii,1,1))
7237 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7238 & AEAb1derx(1,lll,kkk,iii,2,1))
7239 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7240 & AEAb2derx(1,lll,kkk,iii,2,1))
7241 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7242 call matvec2(auxmat(1,1),b1(1,itj),
7243 & AEAb1derx(1,lll,kkk,iii,1,2))
7244 call matvec2(auxmat(1,1),Ub2(1,j),
7245 & AEAb2derx(1,lll,kkk,iii,1,2))
7246 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7247 & AEAb1derx(1,lll,kkk,iii,2,2))
7248 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7249 & AEAb2derx(1,lll,kkk,iii,2,2))
7256 C Antiparallel orientation of the two CA-CA-CA frames.
7258 iti=itortyp(itype(i))
7262 itk1=itortyp(itype(k+1))
7263 itl=itortyp(itype(l))
7264 itj=itortyp(itype(j))
7265 if (j.lt.nres-1) then
7266 itj1=itortyp(itype(j+1))
7270 C A2 kernel(j-1)T A1T
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.,EUg(1,1,j),EUgder(1,1,j),
7273 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7274 C Following matrices are needed only for 6-th order cumulants
7275 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7276 & j.eq.i+4 .and. l.eq.i+3)) THEN
7277 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7278 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7279 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7280 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7281 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7282 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7283 & ADtEAderx(1,1,1,1,1,1))
7284 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7285 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7286 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7287 & ADtEA1derx(1,1,1,1,1,1))
7289 C End 6-th order cumulants
7290 call transpose2(EUgder(1,1,k),auxmat(1,1))
7291 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7292 call transpose2(EUg(1,1,k),auxmat(1,1))
7293 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7294 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7298 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7299 & EAEAderx(1,1,lll,kkk,iii,1))
7303 C A2T kernel(i+1)T A1
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.,EUg(1,1,k),EUgder(1,1,k),
7306 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7307 C Following matrices are needed only for 6-th order cumulants
7308 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7309 & j.eq.i+4 .and. l.eq.i+3)) THEN
7310 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7311 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7312 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7313 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7314 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7315 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7316 & ADtEAderx(1,1,1,1,1,2))
7317 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7318 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7319 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7320 & ADtEA1derx(1,1,1,1,1,2))
7322 C End 6-th order cumulants
7323 call transpose2(EUgder(1,1,j),auxmat(1,1))
7324 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7325 call transpose2(EUg(1,1,j),auxmat(1,1))
7326 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7327 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7331 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7332 & EAEAderx(1,1,lll,kkk,iii,2))
7337 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7338 C They are needed only when the fifth- or the sixth-order cumulants are
7340 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7341 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7342 call transpose2(AEA(1,1,1),auxmat(1,1))
7343 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7344 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7345 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7346 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7347 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7348 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7349 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7350 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7351 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7352 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7353 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7354 call transpose2(AEA(1,1,2),auxmat(1,1))
7355 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7356 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7357 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7358 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7359 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7360 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7361 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7362 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7363 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7364 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7365 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7366 C Calculate the Cartesian derivatives of the vectors.
7370 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7371 call matvec2(auxmat(1,1),b1(1,iti),
7372 & AEAb1derx(1,lll,kkk,iii,1,1))
7373 call matvec2(auxmat(1,1),Ub2(1,i),
7374 & AEAb2derx(1,lll,kkk,iii,1,1))
7375 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7376 & AEAb1derx(1,lll,kkk,iii,2,1))
7377 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7378 & AEAb2derx(1,lll,kkk,iii,2,1))
7379 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7380 call matvec2(auxmat(1,1),b1(1,itl),
7381 & AEAb1derx(1,lll,kkk,iii,1,2))
7382 call matvec2(auxmat(1,1),Ub2(1,l),
7383 & AEAb2derx(1,lll,kkk,iii,1,2))
7384 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7385 & AEAb1derx(1,lll,kkk,iii,2,2))
7386 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7387 & AEAb2derx(1,lll,kkk,iii,2,2))
7396 C---------------------------------------------------------------------------
7397 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7398 & KK,KKderg,AKA,AKAderg,AKAderx)
7402 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7403 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7404 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7409 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7411 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7414 cd if (lprn) write (2,*) 'In kernel'
7416 cd if (lprn) write (2,*) 'kkk=',kkk
7418 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7419 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7421 cd write (2,*) 'lll=',lll
7422 cd write (2,*) 'iii=1'
7424 cd write (2,'(3(2f10.5),5x)')
7425 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7428 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7429 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7431 cd write (2,*) 'lll=',lll
7432 cd write (2,*) 'iii=2'
7434 cd write (2,'(3(2f10.5),5x)')
7435 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7442 C---------------------------------------------------------------------------
7443 double precision function eello4(i,j,k,l,jj,kk)
7444 implicit real*8 (a-h,o-z)
7445 include 'DIMENSIONS'
7446 include 'COMMON.IOUNITS'
7447 include 'COMMON.CHAIN'
7448 include 'COMMON.DERIV'
7449 include 'COMMON.INTERACT'
7450 include 'COMMON.CONTACTS'
7451 include 'COMMON.TORSION'
7452 include 'COMMON.VAR'
7453 include 'COMMON.GEO'
7454 double precision pizda(2,2),ggg1(3),ggg2(3)
7455 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7459 cd print *,'eello4:',i,j,k,l,jj,kk
7460 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7461 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7462 cold eij=facont_hb(jj,i)
7463 cold ekl=facont_hb(kk,k)
7465 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7466 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7467 gcorr_loc(k-1)=gcorr_loc(k-1)
7468 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7470 gcorr_loc(l-1)=gcorr_loc(l-1)
7471 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7473 gcorr_loc(j-1)=gcorr_loc(j-1)
7474 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7479 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7480 & -EAEAderx(2,2,lll,kkk,iii,1)
7481 cd derx(lll,kkk,iii)=0.0d0
7485 cd gcorr_loc(l-1)=0.0d0
7486 cd gcorr_loc(j-1)=0.0d0
7487 cd gcorr_loc(k-1)=0.0d0
7489 cd write (iout,*)'Contacts have occurred for peptide groups',
7490 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7491 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7492 if (j.lt.nres-1) then
7499 if (l.lt.nres-1) then
7507 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7508 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7509 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7510 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7511 cgrad ghalf=0.5d0*ggg1(ll)
7512 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7513 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7514 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7515 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7516 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7517 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7518 cgrad ghalf=0.5d0*ggg2(ll)
7519 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7520 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7521 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7522 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7523 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7524 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7528 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7533 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7538 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7543 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7547 cd write (2,*) iii,gcorr_loc(iii)
7550 cd write (2,*) 'ekont',ekont
7551 cd write (iout,*) 'eello4',ekont*eel4
7554 C---------------------------------------------------------------------------
7555 double precision function eello5(i,j,k,l,jj,kk)
7556 implicit real*8 (a-h,o-z)
7557 include 'DIMENSIONS'
7558 include 'COMMON.IOUNITS'
7559 include 'COMMON.CHAIN'
7560 include 'COMMON.DERIV'
7561 include 'COMMON.INTERACT'
7562 include 'COMMON.CONTACTS'
7563 include 'COMMON.TORSION'
7564 include 'COMMON.VAR'
7565 include 'COMMON.GEO'
7566 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7567 double precision ggg1(3),ggg2(3)
7568 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7573 C /l\ / \ \ / \ / \ / C
7574 C / \ / \ \ / \ / \ / C
7575 C j| o |l1 | o | o| o | | o |o C
7576 C \ |/k\| |/ \| / |/ \| |/ \| C
7577 C \i/ \ / \ / / \ / \ C
7579 C (I) (II) (III) (IV) C
7581 C eello5_1 eello5_2 eello5_3 eello5_4 C
7583 C Antiparallel chains C
7586 C /j\ / \ \ / \ / \ / C
7587 C / \ / \ \ / \ / \ / C
7588 C j1| o |l | o | o| o | | o |o C
7589 C \ |/k\| |/ \| / |/ \| |/ \| C
7590 C \i/ \ / \ / / \ / \ C
7592 C (I) (II) (III) (IV) C
7594 C eello5_1 eello5_2 eello5_3 eello5_4 C
7596 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7598 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7599 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7604 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7606 itk=itortyp(itype(k))
7607 itl=itortyp(itype(l))
7608 itj=itortyp(itype(j))
7613 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7614 cd & eel5_3_num,eel5_4_num)
7618 derx(lll,kkk,iii)=0.0d0
7622 cd eij=facont_hb(jj,i)
7623 cd ekl=facont_hb(kk,k)
7625 cd write (iout,*)'Contacts have occurred for peptide groups',
7626 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7628 C Contribution from the graph I.
7629 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7630 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7631 call transpose2(EUg(1,1,k),auxmat(1,1))
7632 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7633 vv(1)=pizda(1,1)-pizda(2,2)
7634 vv(2)=pizda(1,2)+pizda(2,1)
7635 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7636 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7637 C Explicit gradient in virtual-dihedral angles.
7638 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7639 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7640 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7641 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7642 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7643 vv(1)=pizda(1,1)-pizda(2,2)
7644 vv(2)=pizda(1,2)+pizda(2,1)
7645 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7646 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7647 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7648 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7649 vv(1)=pizda(1,1)-pizda(2,2)
7650 vv(2)=pizda(1,2)+pizda(2,1)
7652 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7653 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7654 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7656 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7657 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7658 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7660 C Cartesian gradient
7664 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7666 vv(1)=pizda(1,1)-pizda(2,2)
7667 vv(2)=pizda(1,2)+pizda(2,1)
7668 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7669 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7670 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7676 C Contribution from graph II
7677 call transpose2(EE(1,1,itk),auxmat(1,1))
7678 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7679 vv(1)=pizda(1,1)+pizda(2,2)
7680 vv(2)=pizda(2,1)-pizda(1,2)
7681 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7682 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7683 C Explicit gradient in virtual-dihedral angles.
7684 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7685 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7686 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7687 vv(1)=pizda(1,1)+pizda(2,2)
7688 vv(2)=pizda(2,1)-pizda(1,2)
7690 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7691 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7692 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7694 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7695 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7696 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7698 C Cartesian gradient
7702 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7704 vv(1)=pizda(1,1)+pizda(2,2)
7705 vv(2)=pizda(2,1)-pizda(1,2)
7706 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7707 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7708 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7716 C Parallel orientation
7717 C Contribution from graph III
7718 call transpose2(EUg(1,1,l),auxmat(1,1))
7719 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7720 vv(1)=pizda(1,1)-pizda(2,2)
7721 vv(2)=pizda(1,2)+pizda(2,1)
7722 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7723 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7724 C Explicit gradient in virtual-dihedral angles.
7725 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7726 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7727 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7728 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7729 vv(1)=pizda(1,1)-pizda(2,2)
7730 vv(2)=pizda(1,2)+pizda(2,1)
7731 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7732 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7733 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7734 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7735 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7736 vv(1)=pizda(1,1)-pizda(2,2)
7737 vv(2)=pizda(1,2)+pizda(2,1)
7738 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7739 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7740 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7741 C Cartesian gradient
7745 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7747 vv(1)=pizda(1,1)-pizda(2,2)
7748 vv(2)=pizda(1,2)+pizda(2,1)
7749 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7750 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7751 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7756 C Contribution from graph IV
7758 call transpose2(EE(1,1,itl),auxmat(1,1))
7759 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7760 vv(1)=pizda(1,1)+pizda(2,2)
7761 vv(2)=pizda(2,1)-pizda(1,2)
7762 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7763 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7764 C Explicit gradient in virtual-dihedral angles.
7765 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7766 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7767 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7768 vv(1)=pizda(1,1)+pizda(2,2)
7769 vv(2)=pizda(2,1)-pizda(1,2)
7770 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7771 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7772 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7773 C Cartesian gradient
7777 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7779 vv(1)=pizda(1,1)+pizda(2,2)
7780 vv(2)=pizda(2,1)-pizda(1,2)
7781 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7782 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7783 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7788 C Antiparallel orientation
7789 C Contribution from graph III
7791 call transpose2(EUg(1,1,j),auxmat(1,1))
7792 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7793 vv(1)=pizda(1,1)-pizda(2,2)
7794 vv(2)=pizda(1,2)+pizda(2,1)
7795 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7796 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7797 C Explicit gradient in virtual-dihedral angles.
7798 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7799 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7800 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7801 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7802 vv(1)=pizda(1,1)-pizda(2,2)
7803 vv(2)=pizda(1,2)+pizda(2,1)
7804 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7805 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7806 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7807 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7808 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7809 vv(1)=pizda(1,1)-pizda(2,2)
7810 vv(2)=pizda(1,2)+pizda(2,1)
7811 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7812 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7813 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7814 C Cartesian gradient
7818 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7820 vv(1)=pizda(1,1)-pizda(2,2)
7821 vv(2)=pizda(1,2)+pizda(2,1)
7822 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7823 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7824 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7829 C Contribution from graph IV
7831 call transpose2(EE(1,1,itj),auxmat(1,1))
7832 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7833 vv(1)=pizda(1,1)+pizda(2,2)
7834 vv(2)=pizda(2,1)-pizda(1,2)
7835 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7836 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7837 C Explicit gradient in virtual-dihedral angles.
7838 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7839 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7840 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7841 vv(1)=pizda(1,1)+pizda(2,2)
7842 vv(2)=pizda(2,1)-pizda(1,2)
7843 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7844 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7845 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7846 C Cartesian gradient
7850 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7852 vv(1)=pizda(1,1)+pizda(2,2)
7853 vv(2)=pizda(2,1)-pizda(1,2)
7854 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7855 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7856 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7862 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7863 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7864 cd write (2,*) 'ijkl',i,j,k,l
7865 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7866 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7868 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7869 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7870 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7871 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7872 if (j.lt.nres-1) then
7879 if (l.lt.nres-1) then
7889 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7890 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7891 C summed up outside the subrouine as for the other subroutines
7892 C handling long-range interactions. The old code is commented out
7893 C with "cgrad" to keep track of changes.
7895 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7896 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7897 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7898 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7899 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7900 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7901 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7902 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7903 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7904 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7906 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7907 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7908 cgrad ghalf=0.5d0*ggg1(ll)
7910 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7911 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7912 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7913 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7914 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7915 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7916 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7917 cgrad ghalf=0.5d0*ggg2(ll)
7919 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7920 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7921 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7922 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7923 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7924 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7929 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7930 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7935 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7936 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7942 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7947 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7951 cd write (2,*) iii,g_corr5_loc(iii)
7954 cd write (2,*) 'ekont',ekont
7955 cd write (iout,*) 'eello5',ekont*eel5
7958 c--------------------------------------------------------------------------
7959 double precision function eello6(i,j,k,l,jj,kk)
7960 implicit real*8 (a-h,o-z)
7961 include 'DIMENSIONS'
7962 include 'COMMON.IOUNITS'
7963 include 'COMMON.CHAIN'
7964 include 'COMMON.DERIV'
7965 include 'COMMON.INTERACT'
7966 include 'COMMON.CONTACTS'
7967 include 'COMMON.TORSION'
7968 include 'COMMON.VAR'
7969 include 'COMMON.GEO'
7970 include 'COMMON.FFIELD'
7971 double precision ggg1(3),ggg2(3)
7972 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7977 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7985 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7986 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7990 derx(lll,kkk,iii)=0.0d0
7994 cd eij=facont_hb(jj,i)
7995 cd ekl=facont_hb(kk,k)
8001 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8002 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8003 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8004 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8005 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8006 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8008 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8009 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8010 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8011 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8012 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8013 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8017 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8019 C If turn contributions are considered, they will be handled separately.
8020 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8021 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8022 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8023 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8024 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8025 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8026 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8028 if (j.lt.nres-1) then
8035 if (l.lt.nres-1) then
8043 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8044 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8045 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8046 cgrad ghalf=0.5d0*ggg1(ll)
8048 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8049 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8050 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8051 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8052 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8053 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8054 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8055 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8056 cgrad ghalf=0.5d0*ggg2(ll)
8057 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8059 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8060 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8061 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8062 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8063 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8064 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8069 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8070 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8075 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8076 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8082 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8087 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8091 cd write (2,*) iii,g_corr6_loc(iii)
8094 cd write (2,*) 'ekont',ekont
8095 cd write (iout,*) 'eello6',ekont*eel6
8098 c--------------------------------------------------------------------------
8099 double precision function eello6_graph1(i,j,k,l,imat,swap)
8100 implicit real*8 (a-h,o-z)
8101 include 'DIMENSIONS'
8102 include 'COMMON.IOUNITS'
8103 include 'COMMON.CHAIN'
8104 include 'COMMON.DERIV'
8105 include 'COMMON.INTERACT'
8106 include 'COMMON.CONTACTS'
8107 include 'COMMON.TORSION'
8108 include 'COMMON.VAR'
8109 include 'COMMON.GEO'
8110 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8114 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8116 C Parallel Antiparallel
8122 C \ j|/k\| / \ |/k\|l /
8127 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8128 itk=itortyp(itype(k))
8129 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8130 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8131 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8132 call transpose2(EUgC(1,1,k),auxmat(1,1))
8133 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8134 vv1(1)=pizda1(1,1)-pizda1(2,2)
8135 vv1(2)=pizda1(1,2)+pizda1(2,1)
8136 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8137 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8138 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8139 s5=scalar2(vv(1),Dtobr2(1,i))
8140 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8141 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8142 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8143 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8144 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8145 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8146 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8147 & +scalar2(vv(1),Dtobr2der(1,i)))
8148 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8149 vv1(1)=pizda1(1,1)-pizda1(2,2)
8150 vv1(2)=pizda1(1,2)+pizda1(2,1)
8151 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8152 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8154 g_corr6_loc(l-1)=g_corr6_loc(l-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 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8161 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8162 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8163 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8164 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8166 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8167 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8168 vv1(1)=pizda1(1,1)-pizda1(2,2)
8169 vv1(2)=pizda1(1,2)+pizda1(2,1)
8170 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8171 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8172 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8173 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8182 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8183 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8184 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8185 call transpose2(EUgC(1,1,k),auxmat(1,1))
8186 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8188 vv1(1)=pizda1(1,1)-pizda1(2,2)
8189 vv1(2)=pizda1(1,2)+pizda1(2,1)
8190 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8191 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8192 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8193 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8194 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8195 s5=scalar2(vv(1),Dtobr2(1,i))
8196 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8202 c----------------------------------------------------------------------------
8203 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8204 implicit real*8 (a-h,o-z)
8205 include 'DIMENSIONS'
8206 include 'COMMON.IOUNITS'
8207 include 'COMMON.CHAIN'
8208 include 'COMMON.DERIV'
8209 include 'COMMON.INTERACT'
8210 include 'COMMON.CONTACTS'
8211 include 'COMMON.TORSION'
8212 include 'COMMON.VAR'
8213 include 'COMMON.GEO'
8215 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8216 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8219 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8221 C Parallel Antiparallel C
8227 C \ j|/k\| \ |/k\|l C
8232 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8233 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8234 C AL 7/4/01 s1 would occur in the sixth-order moment,
8235 C but not in a cluster cumulant
8237 s1=dip(1,jj,i)*dip(1,kk,k)
8239 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8240 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8241 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8242 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8243 call transpose2(EUg(1,1,k),auxmat(1,1))
8244 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8245 vv(1)=pizda(1,1)-pizda(2,2)
8246 vv(2)=pizda(1,2)+pizda(2,1)
8247 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8248 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8250 eello6_graph2=-(s1+s2+s3+s4)
8252 eello6_graph2=-(s2+s3+s4)
8255 C Derivatives in gamma(i-1)
8258 s1=dipderg(1,jj,i)*dip(1,kk,k)
8260 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8261 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8262 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8263 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8265 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8267 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8269 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8271 C Derivatives in gamma(k-1)
8273 s1=dip(1,jj,i)*dipderg(1,kk,k)
8275 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8276 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8277 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8278 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8279 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8280 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8281 vv(1)=pizda(1,1)-pizda(2,2)
8282 vv(2)=pizda(1,2)+pizda(2,1)
8283 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8285 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8287 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8289 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8290 C Derivatives in gamma(j-1) or gamma(l-1)
8293 s1=dipderg(3,jj,i)*dip(1,kk,k)
8295 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8296 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8297 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8298 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8299 vv(1)=pizda(1,1)-pizda(2,2)
8300 vv(2)=pizda(1,2)+pizda(2,1)
8301 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8304 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8306 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8309 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8310 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8312 C Derivatives in gamma(l-1) or gamma(j-1)
8315 s1=dip(1,jj,i)*dipderg(3,kk,k)
8317 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8318 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8319 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8320 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8321 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8322 vv(1)=pizda(1,1)-pizda(2,2)
8323 vv(2)=pizda(1,2)+pizda(2,1)
8324 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8327 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8329 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8332 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8333 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8335 C Cartesian derivatives.
8337 write (2,*) 'In eello6_graph2'
8339 write (2,*) 'iii=',iii
8341 write (2,*) 'kkk=',kkk
8343 write (2,'(3(2f10.5),5x)')
8344 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8354 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8356 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8359 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8361 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8362 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8364 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8365 call transpose2(EUg(1,1,k),auxmat(1,1))
8366 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8368 vv(1)=pizda(1,1)-pizda(2,2)
8369 vv(2)=pizda(1,2)+pizda(2,1)
8370 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8371 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8373 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8375 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8378 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8380 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8387 c----------------------------------------------------------------------------
8388 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8389 implicit real*8 (a-h,o-z)
8390 include 'DIMENSIONS'
8391 include 'COMMON.IOUNITS'
8392 include 'COMMON.CHAIN'
8393 include 'COMMON.DERIV'
8394 include 'COMMON.INTERACT'
8395 include 'COMMON.CONTACTS'
8396 include 'COMMON.TORSION'
8397 include 'COMMON.VAR'
8398 include 'COMMON.GEO'
8399 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8401 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8403 C Parallel Antiparallel C
8409 C j|/k\| / |/k\|l / C
8414 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8416 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8417 C energy moment and not to the cluster cumulant.
8418 iti=itortyp(itype(i))
8419 if (j.lt.nres-1) then
8420 itj1=itortyp(itype(j+1))
8424 itk=itortyp(itype(k))
8425 itk1=itortyp(itype(k+1))
8426 if (l.lt.nres-1) then
8427 itl1=itortyp(itype(l+1))
8432 s1=dip(4,jj,i)*dip(4,kk,k)
8434 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8435 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8436 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8437 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8438 call transpose2(EE(1,1,itk),auxmat(1,1))
8439 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8440 vv(1)=pizda(1,1)+pizda(2,2)
8441 vv(2)=pizda(2,1)-pizda(1,2)
8442 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8443 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8444 cd & "sum",-(s2+s3+s4)
8446 eello6_graph3=-(s1+s2+s3+s4)
8448 eello6_graph3=-(s2+s3+s4)
8451 C Derivatives in gamma(k-1)
8452 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8453 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8454 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8455 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8456 C Derivatives in gamma(l-1)
8457 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8458 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8459 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8460 vv(1)=pizda(1,1)+pizda(2,2)
8461 vv(2)=pizda(2,1)-pizda(1,2)
8462 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8463 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8464 C Cartesian derivatives.
8470 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8472 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8475 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8477 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8478 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8480 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8481 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8483 vv(1)=pizda(1,1)+pizda(2,2)
8484 vv(2)=pizda(2,1)-pizda(1,2)
8485 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8487 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8489 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8492 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8494 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8496 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8502 c----------------------------------------------------------------------------
8503 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8504 implicit real*8 (a-h,o-z)
8505 include 'DIMENSIONS'
8506 include 'COMMON.IOUNITS'
8507 include 'COMMON.CHAIN'
8508 include 'COMMON.DERIV'
8509 include 'COMMON.INTERACT'
8510 include 'COMMON.CONTACTS'
8511 include 'COMMON.TORSION'
8512 include 'COMMON.VAR'
8513 include 'COMMON.GEO'
8514 include 'COMMON.FFIELD'
8515 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8516 & auxvec1(2),auxmat1(2,2)
8518 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8520 C Parallel Antiparallel C
8526 C \ j|/k\| \ |/k\|l C
8531 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8533 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8534 C energy moment and not to the cluster cumulant.
8535 cd write (2,*) 'eello_graph4: wturn6',wturn6
8536 iti=itortyp(itype(i))
8537 itj=itortyp(itype(j))
8538 if (j.lt.nres-1) then
8539 itj1=itortyp(itype(j+1))
8543 itk=itortyp(itype(k))
8544 if (k.lt.nres-1) then
8545 itk1=itortyp(itype(k+1))
8549 itl=itortyp(itype(l))
8550 if (l.lt.nres-1) then
8551 itl1=itortyp(itype(l+1))
8555 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8556 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8557 cd & ' itl',itl,' itl1',itl1
8560 s1=dip(3,jj,i)*dip(3,kk,k)
8562 s1=dip(2,jj,j)*dip(2,kk,l)
8565 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8566 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8568 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8569 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8571 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8572 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8574 call transpose2(EUg(1,1,k),auxmat(1,1))
8575 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8576 vv(1)=pizda(1,1)-pizda(2,2)
8577 vv(2)=pizda(2,1)+pizda(1,2)
8578 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8579 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8581 eello6_graph4=-(s1+s2+s3+s4)
8583 eello6_graph4=-(s2+s3+s4)
8585 C Derivatives in gamma(i-1)
8589 s1=dipderg(2,jj,i)*dip(3,kk,k)
8591 s1=dipderg(4,jj,j)*dip(2,kk,l)
8594 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8596 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8597 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8599 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8600 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8602 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8603 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8604 cd write (2,*) 'turn6 derivatives'
8606 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8608 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8612 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8614 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8618 C Derivatives in gamma(k-1)
8621 s1=dip(3,jj,i)*dipderg(2,kk,k)
8623 s1=dip(2,jj,j)*dipderg(4,kk,l)
8626 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8627 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8629 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8630 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8632 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8633 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8635 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8636 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8637 vv(1)=pizda(1,1)-pizda(2,2)
8638 vv(2)=pizda(2,1)+pizda(1,2)
8639 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8640 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8642 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8644 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8648 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8650 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8653 C Derivatives in gamma(j-1) or gamma(l-1)
8654 if (l.eq.j+1 .and. l.gt.1) then
8655 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8656 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8657 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8658 vv(1)=pizda(1,1)-pizda(2,2)
8659 vv(2)=pizda(2,1)+pizda(1,2)
8660 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8661 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8662 else if (j.gt.1) then
8663 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8664 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8665 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8666 vv(1)=pizda(1,1)-pizda(2,2)
8667 vv(2)=pizda(2,1)+pizda(1,2)
8668 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8669 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8670 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8672 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8675 C Cartesian derivatives.
8682 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8684 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8688 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8690 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8694 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8696 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8698 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8699 & b1(1,itj1),auxvec(1))
8700 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8702 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8703 & b1(1,itl1),auxvec(1))
8704 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8706 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8708 vv(1)=pizda(1,1)-pizda(2,2)
8709 vv(2)=pizda(2,1)+pizda(1,2)
8710 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8712 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8714 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8717 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8720 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8723 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8725 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8727 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8731 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8733 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8736 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8738 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8746 c----------------------------------------------------------------------------
8747 double precision function eello_turn6(i,jj,kk)
8748 implicit real*8 (a-h,o-z)
8749 include 'DIMENSIONS'
8750 include 'COMMON.IOUNITS'
8751 include 'COMMON.CHAIN'
8752 include 'COMMON.DERIV'
8753 include 'COMMON.INTERACT'
8754 include 'COMMON.CONTACTS'
8755 include 'COMMON.TORSION'
8756 include 'COMMON.VAR'
8757 include 'COMMON.GEO'
8758 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8759 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8761 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8762 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8763 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8764 C the respective energy moment and not to the cluster cumulant.
8773 iti=itortyp(itype(i))
8774 itk=itortyp(itype(k))
8775 itk1=itortyp(itype(k+1))
8776 itl=itortyp(itype(l))
8777 itj=itortyp(itype(j))
8778 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8779 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
8780 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8785 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8787 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8791 derx_turn(lll,kkk,iii)=0.0d0
8798 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8800 cd write (2,*) 'eello6_5',eello6_5
8802 call transpose2(AEA(1,1,1),auxmat(1,1))
8803 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8804 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8805 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8807 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8808 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8809 s2 = scalar2(b1(1,itk),vtemp1(1))
8811 call transpose2(AEA(1,1,2),atemp(1,1))
8812 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8813 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8814 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8816 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8817 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8818 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8820 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8821 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8822 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8823 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8824 ss13 = scalar2(b1(1,itk),vtemp4(1))
8825 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8827 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8833 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8834 C Derivatives in gamma(i+2)
8838 call transpose2(AEA(1,1,1),auxmatd(1,1))
8839 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8840 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8841 call transpose2(AEAderg(1,1,2),atempd(1,1))
8842 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8843 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8845 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8846 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8847 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8853 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8854 C Derivatives in gamma(i+3)
8856 call transpose2(AEA(1,1,1),auxmatd(1,1))
8857 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8858 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8859 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8861 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8862 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8863 s2d = scalar2(b1(1,itk),vtemp1d(1))
8865 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8866 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8868 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8870 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8871 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8872 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8880 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8881 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8883 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8884 & -0.5d0*ekont*(s2d+s12d)
8886 C Derivatives in gamma(i+4)
8887 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8888 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8889 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8891 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8892 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8893 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8901 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8903 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8905 C Derivatives in gamma(i+5)
8907 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8908 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8909 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8911 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8912 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8913 s2d = scalar2(b1(1,itk),vtemp1d(1))
8915 call transpose2(AEA(1,1,2),atempd(1,1))
8916 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8917 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8919 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8920 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8922 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8923 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8924 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8932 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8933 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8935 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8936 & -0.5d0*ekont*(s2d+s12d)
8938 C Cartesian derivatives
8943 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8944 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8945 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8947 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8948 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8950 s2d = scalar2(b1(1,itk),vtemp1d(1))
8952 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8953 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8954 s8d = -(atempd(1,1)+atempd(2,2))*
8955 & scalar2(cc(1,1,itl),vtemp2(1))
8957 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8959 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8960 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8967 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8970 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8974 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8975 & - 0.5d0*(s8d+s12d)
8977 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8986 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8988 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8989 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8990 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8991 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8992 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8994 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8995 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8996 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9000 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9001 cd & 16*eel_turn6_num
9003 if (j.lt.nres-1) then
9010 if (l.lt.nres-1) then
9018 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9019 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9020 cgrad ghalf=0.5d0*ggg1(ll)
9022 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9023 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9024 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9025 & +ekont*derx_turn(ll,2,1)
9026 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9027 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9028 & +ekont*derx_turn(ll,4,1)
9029 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9030 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9031 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9032 cgrad ghalf=0.5d0*ggg2(ll)
9034 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9035 & +ekont*derx_turn(ll,2,2)
9036 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9037 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9038 & +ekont*derx_turn(ll,4,2)
9039 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9040 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9041 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9046 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9051 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9057 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9062 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9066 cd write (2,*) iii,g_corr6_loc(iii)
9068 eello_turn6=ekont*eel_turn6
9069 cd write (2,*) 'ekont',ekont
9070 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9074 C-----------------------------------------------------------------------------
9075 double precision function scalar(u,v)
9076 !DIR$ INLINEALWAYS scalar
9078 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9081 double precision u(3),v(3)
9082 cd double precision sc
9090 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9093 crc-------------------------------------------------
9094 SUBROUTINE MATVEC2(A1,V1,V2)
9095 !DIR$ INLINEALWAYS MATVEC2
9097 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9099 implicit real*8 (a-h,o-z)
9100 include 'DIMENSIONS'
9101 DIMENSION A1(2,2),V1(2),V2(2)
9105 c 3 VI=VI+A1(I,K)*V1(K)
9109 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9110 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9115 C---------------------------------------
9116 SUBROUTINE MATMAT2(A1,A2,A3)
9118 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9120 implicit real*8 (a-h,o-z)
9121 include 'DIMENSIONS'
9122 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9123 c DIMENSION AI3(2,2)
9127 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9133 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9134 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9135 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9136 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9144 c-------------------------------------------------------------------------
9145 double precision function scalar2(u,v)
9146 !DIR$ INLINEALWAYS scalar2
9148 double precision u(2),v(2)
9151 scalar2=u(1)*v(1)+u(2)*v(2)
9155 C-----------------------------------------------------------------------------
9157 subroutine transpose2(a,at)
9158 !DIR$ INLINEALWAYS transpose2
9160 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9163 double precision a(2,2),at(2,2)
9170 c--------------------------------------------------------------------------
9171 subroutine transpose(n,a,at)
9174 double precision a(n,n),at(n,n)
9182 C---------------------------------------------------------------------------
9183 subroutine prodmat3(a1,a2,kk,transp,prod)
9184 !DIR$ INLINEALWAYS prodmat3
9186 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9190 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9192 crc double precision auxmat(2,2),prod_(2,2)
9195 crc call transpose2(kk(1,1),auxmat(1,1))
9196 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9197 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9199 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9200 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9201 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9202 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9203 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9204 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9205 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9206 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9209 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9210 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9212 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9213 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9214 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9215 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9216 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9217 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9218 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9219 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9222 c call transpose2(a2(1,1),a2t(1,1))
9225 crc print *,((prod_(i,j),i=1,2),j=1,2)
9226 crc print *,((prod(i,j),i=1,2),j=1,2)