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 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 c print *," Processor",myrank," left SUM_ENERGY"
337 time_sumene=time_sumene+MPI_Wtime()-time00
339 time_sumene=time_sumene+tcpu()-time00
344 c-------------------------------------------------------------------------------
345 subroutine sum_energy(energia,reduce)
346 implicit real*8 (a-h,o-z)
351 cMS$ATTRIBUTES C :: proc_proc
357 include 'COMMON.SETUP'
358 include 'COMMON.IOUNITS'
359 double precision energia(0:n_ene),enebuff(0:n_ene+1)
360 include 'COMMON.FFIELD'
361 include 'COMMON.DERIV'
362 include 'COMMON.INTERACT'
363 include 'COMMON.SBRIDGE'
364 include 'COMMON.CHAIN'
366 include 'COMMON.CONTROL'
367 include 'COMMON.TIME1'
370 if (nfgtasks.gt.1 .and. reduce) then
372 write (iout,*) "energies before REDUCE"
373 call enerprint(energia)
377 enebuff(i)=energia(i)
380 call MPI_Barrier(FG_COMM,IERR)
381 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
383 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
384 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
386 write (iout,*) "energies after REDUCE"
387 call enerprint(energia)
390 time_Reduce=time_Reduce+MPI_Wtime()-time00
392 if (fg_rank.eq.0) then
395 evdw=energia(22)+wsct*energia(23)
400 evdw2=energia(2)+energia(18)
416 eello_turn3=energia(8)
417 eello_turn4=energia(9)
424 edihcnstr=energia(19)
429 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
430 & +wang*ebe+wtor*etors+wscloc*escloc
431 & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
432 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
433 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
434 & +wbond*estr+Uconst+wsccor*esccor
436 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
437 & +wang*ebe+wtor*etors+wscloc*escloc
438 & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
439 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
440 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
441 & +wbond*estr+Uconst+wsccor*esccor
447 if (isnan(etot).ne.0) energia(0)=1.0d+99
449 if (isnan(etot)) energia(0)=1.0d+99
454 idumm=proc_proc(etot,i)
456 call proc_proc(etot,i)
458 if(i.eq.1)energia(0)=1.0d+99
465 c-------------------------------------------------------------------------------
466 subroutine sum_gradient
467 implicit real*8 (a-h,o-z)
472 cMS$ATTRIBUTES C :: proc_proc
478 double precision gradbufc(3,maxres),gradbufx(3,maxres),
479 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
480 include 'COMMON.SETUP'
481 include 'COMMON.IOUNITS'
482 include 'COMMON.FFIELD'
483 include 'COMMON.DERIV'
484 include 'COMMON.INTERACT'
485 include 'COMMON.SBRIDGE'
486 include 'COMMON.CHAIN'
488 include 'COMMON.CONTROL'
489 include 'COMMON.TIME1'
490 include 'COMMON.MAXGRAD'
491 include 'COMMON.SCCOR'
500 write (iout,*) "sum_gradient gvdwc, gvdwx"
502 write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
503 & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
504 & (gvdwcT(j,i),j=1,3)
509 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
510 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
511 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
514 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
515 C in virtual-bond-vector coordinates
518 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
520 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
521 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
523 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
525 c write (iout,'(i5,3f10.5,2x,f10.5)')
526 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
528 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
530 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
531 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
540 gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
541 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
542 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
543 & wel_loc*gel_loc_long(j,i)+
544 & wcorr*gradcorr_long(j,i)+
545 & wcorr5*gradcorr5_long(j,i)+
546 & wcorr6*gradcorr6_long(j,i)+
547 & wturn6*gcorr6_turn_long(j,i)+
554 gradbufc(j,i)=wsc*gvdwc(j,i)+
555 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
556 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
557 & wel_loc*gel_loc_long(j,i)+
558 & wcorr*gradcorr_long(j,i)+
559 & wcorr5*gradcorr5_long(j,i)+
560 & wcorr6*gradcorr6_long(j,i)+
561 & wturn6*gcorr6_turn_long(j,i)+
569 gradbufc(j,i)=wsc*gvdwc(j,i)+
570 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
571 & welec*gelc_long(j,i)+
573 & wel_loc*gel_loc_long(j,i)+
574 & wcorr*gradcorr_long(j,i)+
575 & wcorr5*gradcorr5_long(j,i)+
576 & wcorr6*gradcorr6_long(j,i)+
577 & wturn6*gcorr6_turn_long(j,i)+
583 if (nfgtasks.gt.1) then
586 write (iout,*) "gradbufc before allreduce"
588 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
594 gradbufc_sum(j,i)=gradbufc(j,i)
597 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
598 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
599 c time_reduce=time_reduce+MPI_Wtime()-time00
601 c write (iout,*) "gradbufc_sum after allreduce"
603 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
608 c time_allreduce=time_allreduce+MPI_Wtime()-time00
616 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
617 write (iout,*) (i," jgrad_start",jgrad_start(i),
618 & " jgrad_end ",jgrad_end(i),
619 & i=igrad_start,igrad_end)
622 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
623 c do not parallelize this part.
625 c do i=igrad_start,igrad_end
626 c do j=jgrad_start(i),jgrad_end(i)
628 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
633 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
637 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
641 write (iout,*) "gradbufc after summing"
643 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
650 write (iout,*) "gradbufc"
652 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
658 gradbufc_sum(j,i)=gradbufc(j,i)
663 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
667 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
672 c gradbufc(k,i)=0.0d0
676 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
681 write (iout,*) "gradbufc after summing"
683 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
691 gradbufc(k,nres)=0.0d0
696 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
697 & wel_loc*gel_loc(j,i)+
698 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
699 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
700 & wel_loc*gel_loc_long(j,i)+
701 & wcorr*gradcorr_long(j,i)+
702 & wcorr5*gradcorr5_long(j,i)+
703 & wcorr6*gradcorr6_long(j,i)+
704 & wturn6*gcorr6_turn_long(j,i))+
706 & wcorr*gradcorr(j,i)+
707 & wturn3*gcorr3_turn(j,i)+
708 & wturn4*gcorr4_turn(j,i)+
709 & wcorr5*gradcorr5(j,i)+
710 & wcorr6*gradcorr6(j,i)+
711 & wturn6*gcorr6_turn(j,i)+
712 & wsccor*gsccorc(j,i)
713 & +wscloc*gscloc(j,i)
715 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
716 & wel_loc*gel_loc(j,i)+
717 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
718 & welec*gelc_long(j,i)+
719 & wel_loc*gel_loc_long(j,i)+
720 & wcorr*gcorr_long(j,i)+
721 & wcorr5*gradcorr5_long(j,i)+
722 & wcorr6*gradcorr6_long(j,i)+
723 & wturn6*gcorr6_turn_long(j,i))+
725 & wcorr*gradcorr(j,i)+
726 & wturn3*gcorr3_turn(j,i)+
727 & wturn4*gcorr4_turn(j,i)+
728 & wcorr5*gradcorr5(j,i)+
729 & wcorr6*gradcorr6(j,i)+
730 & wturn6*gcorr6_turn(j,i)+
731 & wsccor*gsccorc(j,i)
732 & +wscloc*gscloc(j,i)
735 gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
736 & wscp*gradx_scp(j,i)+
738 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
739 & wsccor*gsccorx(j,i)
740 & +wscloc*gsclocx(j,i)
742 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
744 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
745 & wsccor*gsccorx(j,i)
746 & +wscloc*gsclocx(j,i)
751 write (iout,*) "gloc before adding corr"
753 write (iout,*) i,gloc(i,icg)
757 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
758 & +wcorr5*g_corr5_loc(i)
759 & +wcorr6*g_corr6_loc(i)
760 & +wturn4*gel_loc_turn4(i)
761 & +wturn3*gel_loc_turn3(i)
762 & +wturn6*gel_loc_turn6(i)
763 & +wel_loc*gel_loc_loc(i)
766 write (iout,*) "gloc after adding corr"
768 write (iout,*) i,gloc(i,icg)
772 if (nfgtasks.gt.1) then
775 gradbufc(j,i)=gradc(j,i,icg)
776 gradbufx(j,i)=gradx(j,i,icg)
780 glocbuf(i)=gloc(i,icg)
783 write (iout,*) "gloc_sc before reduce"
786 write (iout,*) i,j,gloc_sc(j,i,icg)
792 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
796 call MPI_Barrier(FG_COMM,IERR)
797 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
799 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
800 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
801 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
802 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
803 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
804 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
805 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
806 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
807 time_reduce=time_reduce+MPI_Wtime()-time00
809 write (iout,*) "gloc_sc after reduce"
812 write (iout,*) i,j,gloc_sc(j,i,icg)
817 write (iout,*) "gloc after reduce"
819 write (iout,*) i,gloc(i,icg)
824 if (gnorm_check) then
826 c Compute the maximum elements of the gradient
836 gcorr3_turn_max=0.0d0
837 gcorr4_turn_max=0.0d0
840 gcorr6_turn_max=0.0d0
850 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
851 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
853 gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
854 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
856 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
857 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
858 & gvdwc_scp_max=gvdwc_scp_norm
859 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
860 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
861 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
862 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
863 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
864 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
865 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
866 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
867 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
868 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
869 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
870 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
871 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
873 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
874 & gcorr3_turn_max=gcorr3_turn_norm
875 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
877 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
878 & gcorr4_turn_max=gcorr4_turn_norm
879 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
880 if (gradcorr5_norm.gt.gradcorr5_max)
881 & gradcorr5_max=gradcorr5_norm
882 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
883 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
884 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
886 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
887 & gcorr6_turn_max=gcorr6_turn_norm
888 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
889 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
890 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
891 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
892 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
893 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
895 gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
896 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
898 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
899 if (gradx_scp_norm.gt.gradx_scp_max)
900 & gradx_scp_max=gradx_scp_norm
901 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
902 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
903 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
904 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
905 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
906 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
907 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
908 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
912 open(istat,file=statname,position="append")
914 open(istat,file=statname,access="append")
916 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
917 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
918 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
919 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
920 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
921 & gsccorx_max,gsclocx_max
923 if (gvdwc_max.gt.1.0d4) then
924 write (iout,*) "gvdwc gvdwx gradb gradbx"
926 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
927 & gradb(j,i),gradbx(j,i),j=1,3)
929 call pdbout(0.0d0,'cipiszcze',iout)
935 write (iout,*) "gradc gradx gloc"
937 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
938 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
943 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
945 time_sumgradient=time_sumgradient+tcpu()-time01
950 c-------------------------------------------------------------------------------
951 subroutine rescale_weights(t_bath)
952 implicit real*8 (a-h,o-z)
954 include 'COMMON.IOUNITS'
955 include 'COMMON.FFIELD'
956 include 'COMMON.SBRIDGE'
957 double precision kfac /2.4d0/
958 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
960 c facT=2*temp0/(t_bath+temp0)
961 if (rescale_mode.eq.0) then
967 else if (rescale_mode.eq.1) then
968 facT=kfac/(kfac-1.0d0+t_bath/temp0)
969 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
970 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
971 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
972 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
973 else if (rescale_mode.eq.2) then
979 facT=licznik/dlog(dexp(x)+dexp(-x))
980 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
981 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
982 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
983 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
985 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
986 write (*,*) "Wrong RESCALE_MODE",rescale_mode
988 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
992 welec=weights(3)*fact
993 wcorr=weights(4)*fact3
994 wcorr5=weights(5)*fact4
995 wcorr6=weights(6)*fact5
996 wel_loc=weights(7)*fact2
997 wturn3=weights(8)*fact2
998 wturn4=weights(9)*fact3
999 wturn6=weights(10)*fact5
1000 wtor=weights(13)*fact
1001 wtor_d=weights(14)*fact2
1002 wsccor=weights(21)*fact
1005 wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
1009 C------------------------------------------------------------------------
1010 subroutine enerprint(energia)
1011 implicit real*8 (a-h,o-z)
1012 include 'DIMENSIONS'
1013 include 'COMMON.IOUNITS'
1014 include 'COMMON.FFIELD'
1015 include 'COMMON.SBRIDGE'
1017 double precision energia(0:n_ene)
1020 evdw=energia(22)+wsct*energia(23)
1026 evdw2=energia(2)+energia(18)
1038 eello_turn3=energia(8)
1039 eello_turn4=energia(9)
1040 eello_turn6=energia(10)
1046 edihcnstr=energia(19)
1051 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
1052 & estr,wbond,ebe,wang,
1053 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1055 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1056 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
1057 & edihcnstr,ebr*nss,
1059 10 format (/'Virtual-chain energies:'//
1060 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1061 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1062 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1063 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
1064 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1065 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1066 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1067 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1068 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1069 & 'EHPB= ',1pE16.6,' WEIGHT=',1pD16.6,
1070 & ' (SS bridges & dist. cnstr.)'/
1071 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1072 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1073 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1074 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1075 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1076 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1077 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1078 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1079 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1080 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1081 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1082 & 'ETOT= ',1pE16.6,' (total)')
1084 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1085 & estr,wbond,ebe,wang,
1086 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1088 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1089 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1090 & ebr*nss,Uconst,etot
1091 10 format (/'Virtual-chain energies:'//
1092 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1093 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1094 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1095 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1096 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1097 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1098 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1099 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1100 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1101 & ' (SS bridges & dist. cnstr.)'/
1102 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1103 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1104 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1105 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1106 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1107 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1108 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1109 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1110 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1111 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1112 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1113 & 'ETOT= ',1pE16.6,' (total)')
1117 C-----------------------------------------------------------------------
1118 subroutine elj(evdw,evdw_p,evdw_m)
1120 C This subroutine calculates the interaction energy of nonbonded side chains
1121 C assuming the LJ potential of interaction.
1123 implicit real*8 (a-h,o-z)
1124 include 'DIMENSIONS'
1125 parameter (accur=1.0d-10)
1126 include 'COMMON.GEO'
1127 include 'COMMON.VAR'
1128 include 'COMMON.LOCAL'
1129 include 'COMMON.CHAIN'
1130 include 'COMMON.DERIV'
1131 include 'COMMON.INTERACT'
1132 include 'COMMON.TORSION'
1133 include 'COMMON.SBRIDGE'
1134 include 'COMMON.NAMES'
1135 include 'COMMON.IOUNITS'
1136 include 'COMMON.CONTACTS'
1138 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1140 do i=iatsc_s,iatsc_e
1149 C Calculate SC interaction energy.
1151 do iint=1,nint_gr(i)
1152 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1153 cd & 'iend=',iend(i,iint)
1154 do j=istart(i,iint),iend(i,iint)
1159 C Change 12/1/95 to calculate four-body interactions
1160 rij=xj*xj+yj*yj+zj*zj
1162 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1163 eps0ij=eps(itypi,itypj)
1165 e1=fac*fac*aa(itypi,itypj)
1166 e2=fac*bb(itypi,itypj)
1168 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1169 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1170 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1171 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1172 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1173 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1175 if (bb(itypi,itypj).gt.0) then
1176 evdw_p=evdw_p+evdwij
1178 evdw_m=evdw_m+evdwij
1184 C Calculate the components of the gradient in DC and X
1186 fac=-rrij*(e1+evdwij)
1191 if (bb(itypi,itypj).gt.0.0d0) then
1193 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1194 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1195 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1196 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1200 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1201 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1202 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1203 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1208 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1209 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1210 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1211 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1216 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1220 C 12/1/95, revised on 5/20/97
1222 C Calculate the contact function. The ith column of the array JCONT will
1223 C contain the numbers of atoms that make contacts with the atom I (of numbers
1224 C greater than I). The arrays FACONT and GACONT will contain the values of
1225 C the contact function and its derivative.
1227 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1228 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1229 C Uncomment next line, if the correlation interactions are contact function only
1230 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1232 sigij=sigma(itypi,itypj)
1233 r0ij=rs0(itypi,itypj)
1235 C Check whether the SC's are not too far to make a contact.
1238 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1239 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1241 if (fcont.gt.0.0D0) then
1242 C If the SC-SC distance if close to sigma, apply spline.
1243 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1244 cAdam & fcont1,fprimcont1)
1245 cAdam fcont1=1.0d0-fcont1
1246 cAdam if (fcont1.gt.0.0d0) then
1247 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1248 cAdam fcont=fcont*fcont1
1250 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1251 cga eps0ij=1.0d0/dsqrt(eps0ij)
1253 cga gg(k)=gg(k)*eps0ij
1255 cga eps0ij=-evdwij*eps0ij
1256 C Uncomment for AL's type of SC correlation interactions.
1257 cadam eps0ij=-evdwij
1258 num_conti=num_conti+1
1259 jcont(num_conti,i)=j
1260 facont(num_conti,i)=fcont*eps0ij
1261 fprimcont=eps0ij*fprimcont/rij
1263 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1264 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1265 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1266 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1267 gacont(1,num_conti,i)=-fprimcont*xj
1268 gacont(2,num_conti,i)=-fprimcont*yj
1269 gacont(3,num_conti,i)=-fprimcont*zj
1270 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1271 cd write (iout,'(2i3,3f10.5)')
1272 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1278 num_cont(i)=num_conti
1282 gvdwc(j,i)=expon*gvdwc(j,i)
1283 gvdwx(j,i)=expon*gvdwx(j,i)
1286 C******************************************************************************
1290 C To save time, the factor of EXPON has been extracted from ALL components
1291 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1294 C******************************************************************************
1297 C-----------------------------------------------------------------------------
1298 subroutine eljk(evdw,evdw_p,evdw_m)
1300 C This subroutine calculates the interaction energy of nonbonded side chains
1301 C assuming the LJK potential of interaction.
1303 implicit real*8 (a-h,o-z)
1304 include 'DIMENSIONS'
1305 include 'COMMON.GEO'
1306 include 'COMMON.VAR'
1307 include 'COMMON.LOCAL'
1308 include 'COMMON.CHAIN'
1309 include 'COMMON.DERIV'
1310 include 'COMMON.INTERACT'
1311 include 'COMMON.IOUNITS'
1312 include 'COMMON.NAMES'
1315 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1317 do i=iatsc_s,iatsc_e
1324 C Calculate SC interaction energy.
1326 do iint=1,nint_gr(i)
1327 do j=istart(i,iint),iend(i,iint)
1332 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1333 fac_augm=rrij**expon
1334 e_augm=augm(itypi,itypj)*fac_augm
1335 r_inv_ij=dsqrt(rrij)
1337 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1338 fac=r_shift_inv**expon
1339 e1=fac*fac*aa(itypi,itypj)
1340 e2=fac*bb(itypi,itypj)
1342 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1343 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1344 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1345 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1346 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1347 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1348 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1350 if (bb(itypi,itypj).gt.0) then
1351 evdw_p=evdw_p+evdwij
1353 evdw_m=evdw_m+evdwij
1359 C Calculate the components of the gradient in DC and X
1361 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1366 if (bb(itypi,itypj).gt.0.0d0) then
1368 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1369 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1370 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1371 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1375 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1376 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1377 gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
1378 gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
1383 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1384 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1385 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1386 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1391 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1399 gvdwc(j,i)=expon*gvdwc(j,i)
1400 gvdwx(j,i)=expon*gvdwx(j,i)
1405 C-----------------------------------------------------------------------------
1406 subroutine ebp(evdw,evdw_p,evdw_m)
1408 C This subroutine calculates the interaction energy of nonbonded side chains
1409 C assuming the Berne-Pechukas potential of interaction.
1411 implicit real*8 (a-h,o-z)
1412 include 'DIMENSIONS'
1413 include 'COMMON.GEO'
1414 include 'COMMON.VAR'
1415 include 'COMMON.LOCAL'
1416 include 'COMMON.CHAIN'
1417 include 'COMMON.DERIV'
1418 include 'COMMON.NAMES'
1419 include 'COMMON.INTERACT'
1420 include 'COMMON.IOUNITS'
1421 include 'COMMON.CALC'
1422 common /srutu/ icall
1423 c double precision rrsave(maxdim)
1426 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1428 c if (icall.eq.0) then
1434 do i=iatsc_s,iatsc_e
1440 dxi=dc_norm(1,nres+i)
1441 dyi=dc_norm(2,nres+i)
1442 dzi=dc_norm(3,nres+i)
1443 c dsci_inv=dsc_inv(itypi)
1444 dsci_inv=vbld_inv(i+nres)
1446 C Calculate SC interaction energy.
1448 do iint=1,nint_gr(i)
1449 do j=istart(i,iint),iend(i,iint)
1452 c dscj_inv=dsc_inv(itypj)
1453 dscj_inv=vbld_inv(j+nres)
1454 chi1=chi(itypi,itypj)
1455 chi2=chi(itypj,itypi)
1462 alf12=0.5D0*(alf1+alf2)
1463 C For diagnostics only!!!
1476 dxj=dc_norm(1,nres+j)
1477 dyj=dc_norm(2,nres+j)
1478 dzj=dc_norm(3,nres+j)
1479 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1480 cd if (icall.eq.0) then
1486 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1488 C Calculate whole angle-dependent part of epsilon and contributions
1489 C to its derivatives
1490 fac=(rrij*sigsq)**expon2
1491 e1=fac*fac*aa(itypi,itypj)
1492 e2=fac*bb(itypi,itypj)
1493 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1494 eps2der=evdwij*eps3rt
1495 eps3der=evdwij*eps2rt
1496 evdwij=evdwij*eps2rt*eps3rt
1498 if (bb(itypi,itypj).gt.0) then
1499 evdw_p=evdw_p+evdwij
1501 evdw_m=evdw_m+evdwij
1507 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1508 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1509 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1510 cd & restyp(itypi),i,restyp(itypj),j,
1511 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1512 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1513 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1516 C Calculate gradient components.
1517 e1=e1*eps1*eps2rt**2*eps3rt**2
1518 fac=-expon*(e1+evdwij)
1521 C Calculate radial part of the gradient
1525 C Calculate the angular part of the gradient and sum add the contributions
1526 C to the appropriate components of the Cartesian gradient.
1528 if (bb(itypi,itypj).gt.0) then
1542 C-----------------------------------------------------------------------------
1543 subroutine egb(evdw,evdw_p,evdw_m)
1545 C This subroutine calculates the interaction energy of nonbonded side chains
1546 C assuming the Gay-Berne potential of interaction.
1548 implicit real*8 (a-h,o-z)
1549 include 'DIMENSIONS'
1550 include 'COMMON.GEO'
1551 include 'COMMON.VAR'
1552 include 'COMMON.LOCAL'
1553 include 'COMMON.CHAIN'
1554 include 'COMMON.DERIV'
1555 include 'COMMON.NAMES'
1556 include 'COMMON.INTERACT'
1557 include 'COMMON.IOUNITS'
1558 include 'COMMON.CALC'
1559 include 'COMMON.CONTROL'
1560 include 'COMMON.SBRIDGE'
1563 ccccc energy_dec=.false.
1564 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1569 c if (icall.eq.0) lprn=.false.
1571 do i=iatsc_s,iatsc_e
1577 dxi=dc_norm(1,nres+i)
1578 dyi=dc_norm(2,nres+i)
1579 dzi=dc_norm(3,nres+i)
1580 c dsci_inv=dsc_inv(itypi)
1581 dsci_inv=vbld_inv(i+nres)
1582 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1583 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1585 C Calculate SC interaction energy.
1587 do iint=1,nint_gr(i)
1588 do j=istart(i,iint),iend(i,iint)
1589 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1590 call dyn_ssbond_ene(i,j,evdwij)
1595 c dscj_inv=dsc_inv(itypj)
1596 dscj_inv=vbld_inv(j+nres)
1597 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1598 c & 1.0d0/vbld(j+nres)
1599 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1600 sig0ij=sigma(itypi,itypj)
1601 chi1=chi(itypi,itypj)
1602 chi2=chi(itypj,itypi)
1609 alf12=0.5D0*(alf1+alf2)
1610 C For diagnostics only!!!
1623 dxj=dc_norm(1,nres+j)
1624 dyj=dc_norm(2,nres+j)
1625 dzj=dc_norm(3,nres+j)
1626 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1627 c write (iout,*) "j",j," dc_norm",
1628 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1629 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1631 C Calculate angle-dependent terms of energy and contributions to their
1635 sig=sig0ij*dsqrt(sigsq)
1636 rij_shift=1.0D0/rij-sig+sig0ij
1637 c for diagnostics; uncomment
1638 c rij_shift=1.2*sig0ij
1639 C I hate to put IF's in the loops, but here don't have another choice!!!!
1640 if (rij_shift.le.0.0D0) then
1642 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1643 cd & restyp(itypi),i,restyp(itypj),j,
1644 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1648 c---------------------------------------------------------------
1649 rij_shift=1.0D0/rij_shift
1650 fac=rij_shift**expon
1651 e1=fac*fac*aa(itypi,itypj)
1652 e2=fac*bb(itypi,itypj)
1653 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1654 eps2der=evdwij*eps3rt
1655 eps3der=evdwij*eps2rt
1656 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1657 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1658 evdwij=evdwij*eps2rt*eps3rt
1660 if (bb(itypi,itypj).gt.0) then
1661 evdw_p=evdw_p+evdwij
1663 evdw_m=evdw_m+evdwij
1669 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1670 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1671 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1672 & restyp(itypi),i,restyp(itypj),j,
1673 & epsi,sigm,chi1,chi2,chip1,chip2,
1674 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1675 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1679 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1682 C Calculate gradient components.
1683 e1=e1*eps1*eps2rt**2*eps3rt**2
1684 fac=-expon*(e1+evdwij)*rij_shift
1688 C Calculate the radial part of the gradient
1692 C Calculate angular part of the gradient.
1694 if (bb(itypi,itypj).gt.0) then
1706 c write (iout,*) "Number of loop steps in EGB:",ind
1707 cccc energy_dec=.false.
1710 C-----------------------------------------------------------------------------
1711 subroutine egbv(evdw,evdw_p,evdw_m)
1713 C This subroutine calculates the interaction energy of nonbonded side chains
1714 C assuming the Gay-Berne-Vorobjev potential of interaction.
1716 implicit real*8 (a-h,o-z)
1717 include 'DIMENSIONS'
1718 include 'COMMON.GEO'
1719 include 'COMMON.VAR'
1720 include 'COMMON.LOCAL'
1721 include 'COMMON.CHAIN'
1722 include 'COMMON.DERIV'
1723 include 'COMMON.NAMES'
1724 include 'COMMON.INTERACT'
1725 include 'COMMON.IOUNITS'
1726 include 'COMMON.CALC'
1727 common /srutu/ icall
1730 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1733 c if (icall.eq.0) lprn=.true.
1735 do i=iatsc_s,iatsc_e
1741 dxi=dc_norm(1,nres+i)
1742 dyi=dc_norm(2,nres+i)
1743 dzi=dc_norm(3,nres+i)
1744 c dsci_inv=dsc_inv(itypi)
1745 dsci_inv=vbld_inv(i+nres)
1747 C Calculate SC interaction energy.
1749 do iint=1,nint_gr(i)
1750 do j=istart(i,iint),iend(i,iint)
1753 c dscj_inv=dsc_inv(itypj)
1754 dscj_inv=vbld_inv(j+nres)
1755 sig0ij=sigma(itypi,itypj)
1756 r0ij=r0(itypi,itypj)
1757 chi1=chi(itypi,itypj)
1758 chi2=chi(itypj,itypi)
1765 alf12=0.5D0*(alf1+alf2)
1766 C For diagnostics only!!!
1779 dxj=dc_norm(1,nres+j)
1780 dyj=dc_norm(2,nres+j)
1781 dzj=dc_norm(3,nres+j)
1782 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1784 C Calculate angle-dependent terms of energy and contributions to their
1788 sig=sig0ij*dsqrt(sigsq)
1789 rij_shift=1.0D0/rij-sig+r0ij
1790 C I hate to put IF's in the loops, but here don't have another choice!!!!
1791 if (rij_shift.le.0.0D0) then
1796 c---------------------------------------------------------------
1797 rij_shift=1.0D0/rij_shift
1798 fac=rij_shift**expon
1799 e1=fac*fac*aa(itypi,itypj)
1800 e2=fac*bb(itypi,itypj)
1801 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1802 eps2der=evdwij*eps3rt
1803 eps3der=evdwij*eps2rt
1804 fac_augm=rrij**expon
1805 e_augm=augm(itypi,itypj)*fac_augm
1806 evdwij=evdwij*eps2rt*eps3rt
1808 if (bb(itypi,itypj).gt.0) then
1809 evdw_p=evdw_p+evdwij+e_augm
1811 evdw_m=evdw_m+evdwij+e_augm
1814 evdw=evdw+evdwij+e_augm
1817 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1818 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1819 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1820 & restyp(itypi),i,restyp(itypj),j,
1821 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1822 & chi1,chi2,chip1,chip2,
1823 & eps1,eps2rt**2,eps3rt**2,
1824 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1827 C Calculate gradient components.
1828 e1=e1*eps1*eps2rt**2*eps3rt**2
1829 fac=-expon*(e1+evdwij)*rij_shift
1831 fac=rij*fac-2*expon*rrij*e_augm
1832 C Calculate the radial part of the gradient
1836 C Calculate angular part of the gradient.
1838 if (bb(itypi,itypj).gt.0) then
1850 C-----------------------------------------------------------------------------
1851 subroutine sc_angular
1852 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1853 C om12. Called by ebp, egb, and egbv.
1855 include 'COMMON.CALC'
1856 include 'COMMON.IOUNITS'
1860 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1861 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1862 om12=dxi*dxj+dyi*dyj+dzi*dzj
1864 C Calculate eps1(om12) and its derivative in om12
1865 faceps1=1.0D0-om12*chiom12
1866 faceps1_inv=1.0D0/faceps1
1867 eps1=dsqrt(faceps1_inv)
1868 C Following variable is eps1*deps1/dom12
1869 eps1_om12=faceps1_inv*chiom12
1874 c write (iout,*) "om12",om12," eps1",eps1
1875 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1880 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1881 sigsq=1.0D0-facsig*faceps1_inv
1882 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1883 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1884 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1890 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1891 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1893 C Calculate eps2 and its derivatives in om1, om2, and om12.
1896 chipom12=chip12*om12
1897 facp=1.0D0-om12*chipom12
1899 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1900 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1901 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1902 C Following variable is the square root of eps2
1903 eps2rt=1.0D0-facp1*facp_inv
1904 C Following three variables are the derivatives of the square root of eps
1905 C in om1, om2, and om12.
1906 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1907 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1908 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1909 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1910 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1911 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1912 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1913 c & " eps2rt_om12",eps2rt_om12
1914 C Calculate whole angle-dependent part of epsilon and contributions
1915 C to its derivatives
1919 C----------------------------------------------------------------------------
1920 subroutine sc_grad_T
1921 implicit real*8 (a-h,o-z)
1922 include 'DIMENSIONS'
1923 include 'COMMON.CHAIN'
1924 include 'COMMON.DERIV'
1925 include 'COMMON.CALC'
1926 include 'COMMON.IOUNITS'
1927 double precision dcosom1(3),dcosom2(3)
1928 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1929 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1930 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1931 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1935 c eom12=evdwij*eps1_om12
1937 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1938 c & " sigder",sigder
1939 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1940 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1942 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1943 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1946 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1948 c write (iout,*) "gg",(gg(k),k=1,3)
1950 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1951 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1952 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1953 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1954 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1955 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1956 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1957 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1958 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1959 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1962 C Calculate the components of the gradient in DC and X
1966 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1970 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
1971 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
1976 C----------------------------------------------------------------------------
1978 implicit real*8 (a-h,o-z)
1979 include 'DIMENSIONS'
1980 include 'COMMON.CHAIN'
1981 include 'COMMON.DERIV'
1982 include 'COMMON.CALC'
1983 include 'COMMON.IOUNITS'
1984 double precision dcosom1(3),dcosom2(3)
1985 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1986 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1987 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1988 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1992 c eom12=evdwij*eps1_om12
1994 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1995 c & " sigder",sigder
1996 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1997 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1999 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2000 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2003 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2005 c write (iout,*) "gg",(gg(k),k=1,3)
2007 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2008 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2009 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2010 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2011 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2012 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2013 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2014 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2015 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2016 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2019 C Calculate the components of the gradient in DC and X
2023 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2027 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2028 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2032 C-----------------------------------------------------------------------
2033 subroutine e_softsphere(evdw)
2035 C This subroutine calculates the interaction energy of nonbonded side chains
2036 C assuming the LJ potential of interaction.
2038 implicit real*8 (a-h,o-z)
2039 include 'DIMENSIONS'
2040 parameter (accur=1.0d-10)
2041 include 'COMMON.GEO'
2042 include 'COMMON.VAR'
2043 include 'COMMON.LOCAL'
2044 include 'COMMON.CHAIN'
2045 include 'COMMON.DERIV'
2046 include 'COMMON.INTERACT'
2047 include 'COMMON.TORSION'
2048 include 'COMMON.SBRIDGE'
2049 include 'COMMON.NAMES'
2050 include 'COMMON.IOUNITS'
2051 include 'COMMON.CONTACTS'
2053 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2055 do i=iatsc_s,iatsc_e
2062 C Calculate SC interaction energy.
2064 do iint=1,nint_gr(i)
2065 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2066 cd & 'iend=',iend(i,iint)
2067 do j=istart(i,iint),iend(i,iint)
2072 rij=xj*xj+yj*yj+zj*zj
2073 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2074 r0ij=r0(itypi,itypj)
2076 c print *,i,j,r0ij,dsqrt(rij)
2077 if (rij.lt.r0ijsq) then
2078 evdwij=0.25d0*(rij-r0ijsq)**2
2086 C Calculate the components of the gradient in DC and X
2092 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2093 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2094 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2095 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2099 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2107 C--------------------------------------------------------------------------
2108 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2111 C Soft-sphere potential of p-p interaction
2113 implicit real*8 (a-h,o-z)
2114 include 'DIMENSIONS'
2115 include 'COMMON.CONTROL'
2116 include 'COMMON.IOUNITS'
2117 include 'COMMON.GEO'
2118 include 'COMMON.VAR'
2119 include 'COMMON.LOCAL'
2120 include 'COMMON.CHAIN'
2121 include 'COMMON.DERIV'
2122 include 'COMMON.INTERACT'
2123 include 'COMMON.CONTACTS'
2124 include 'COMMON.TORSION'
2125 include 'COMMON.VECTORS'
2126 include 'COMMON.FFIELD'
2128 cd write(iout,*) 'In EELEC_soft_sphere'
2135 do i=iatel_s,iatel_e
2139 xmedi=c(1,i)+0.5d0*dxi
2140 ymedi=c(2,i)+0.5d0*dyi
2141 zmedi=c(3,i)+0.5d0*dzi
2143 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2144 do j=ielstart(i),ielend(i)
2148 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2149 r0ij=rpp(iteli,itelj)
2154 xj=c(1,j)+0.5D0*dxj-xmedi
2155 yj=c(2,j)+0.5D0*dyj-ymedi
2156 zj=c(3,j)+0.5D0*dzj-zmedi
2157 rij=xj*xj+yj*yj+zj*zj
2158 if (rij.lt.r0ijsq) then
2159 evdw1ij=0.25d0*(rij-r0ijsq)**2
2167 C Calculate contributions to the Cartesian gradient.
2173 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2174 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2177 * Loop over residues i+1 thru j-1.
2181 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2186 cgrad do i=nnt,nct-1
2188 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2190 cgrad do j=i+1,nct-1
2192 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2198 c------------------------------------------------------------------------------
2199 subroutine vec_and_deriv
2200 implicit real*8 (a-h,o-z)
2201 include 'DIMENSIONS'
2205 include 'COMMON.IOUNITS'
2206 include 'COMMON.GEO'
2207 include 'COMMON.VAR'
2208 include 'COMMON.LOCAL'
2209 include 'COMMON.CHAIN'
2210 include 'COMMON.VECTORS'
2211 include 'COMMON.SETUP'
2212 include 'COMMON.TIME1'
2213 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2214 C Compute the local reference systems. For reference system (i), the
2215 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2216 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2218 do i=ivec_start,ivec_end
2222 if (i.eq.nres-1) then
2223 C Case of the last full residue
2224 C Compute the Z-axis
2225 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2226 costh=dcos(pi-theta(nres))
2227 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2231 C Compute the derivatives of uz
2233 uzder(2,1,1)=-dc_norm(3,i-1)
2234 uzder(3,1,1)= dc_norm(2,i-1)
2235 uzder(1,2,1)= dc_norm(3,i-1)
2237 uzder(3,2,1)=-dc_norm(1,i-1)
2238 uzder(1,3,1)=-dc_norm(2,i-1)
2239 uzder(2,3,1)= dc_norm(1,i-1)
2242 uzder(2,1,2)= dc_norm(3,i)
2243 uzder(3,1,2)=-dc_norm(2,i)
2244 uzder(1,2,2)=-dc_norm(3,i)
2246 uzder(3,2,2)= dc_norm(1,i)
2247 uzder(1,3,2)= dc_norm(2,i)
2248 uzder(2,3,2)=-dc_norm(1,i)
2250 C Compute the Y-axis
2253 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2255 C Compute the derivatives of uy
2258 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2259 & -dc_norm(k,i)*dc_norm(j,i-1)
2260 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2262 uyder(j,j,1)=uyder(j,j,1)-costh
2263 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2268 uygrad(l,k,j,i)=uyder(l,k,j)
2269 uzgrad(l,k,j,i)=uzder(l,k,j)
2273 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2274 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2275 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2276 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2279 C Compute the Z-axis
2280 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2281 costh=dcos(pi-theta(i+2))
2282 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2286 C Compute the derivatives of uz
2288 uzder(2,1,1)=-dc_norm(3,i+1)
2289 uzder(3,1,1)= dc_norm(2,i+1)
2290 uzder(1,2,1)= dc_norm(3,i+1)
2292 uzder(3,2,1)=-dc_norm(1,i+1)
2293 uzder(1,3,1)=-dc_norm(2,i+1)
2294 uzder(2,3,1)= dc_norm(1,i+1)
2297 uzder(2,1,2)= dc_norm(3,i)
2298 uzder(3,1,2)=-dc_norm(2,i)
2299 uzder(1,2,2)=-dc_norm(3,i)
2301 uzder(3,2,2)= dc_norm(1,i)
2302 uzder(1,3,2)= dc_norm(2,i)
2303 uzder(2,3,2)=-dc_norm(1,i)
2305 C Compute the Y-axis
2308 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2310 C Compute the derivatives of uy
2313 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2314 & -dc_norm(k,i)*dc_norm(j,i+1)
2315 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2317 uyder(j,j,1)=uyder(j,j,1)-costh
2318 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2323 uygrad(l,k,j,i)=uyder(l,k,j)
2324 uzgrad(l,k,j,i)=uzder(l,k,j)
2328 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2329 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2330 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2331 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2335 vbld_inv_temp(1)=vbld_inv(i+1)
2336 if (i.lt.nres-1) then
2337 vbld_inv_temp(2)=vbld_inv(i+2)
2339 vbld_inv_temp(2)=vbld_inv(i)
2344 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2345 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2350 #if defined(PARVEC) && defined(MPI)
2351 if (nfgtasks1.gt.1) then
2353 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2354 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2355 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2356 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2357 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2359 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2360 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2362 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2363 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2364 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2365 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2366 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2367 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2368 time_gather=time_gather+MPI_Wtime()-time00
2370 c if (fg_rank.eq.0) then
2371 c write (iout,*) "Arrays UY and UZ"
2373 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2380 C-----------------------------------------------------------------------------
2381 subroutine check_vecgrad
2382 implicit real*8 (a-h,o-z)
2383 include 'DIMENSIONS'
2384 include 'COMMON.IOUNITS'
2385 include 'COMMON.GEO'
2386 include 'COMMON.VAR'
2387 include 'COMMON.LOCAL'
2388 include 'COMMON.CHAIN'
2389 include 'COMMON.VECTORS'
2390 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2391 dimension uyt(3,maxres),uzt(3,maxres)
2392 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2393 double precision delta /1.0d-7/
2396 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2397 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2398 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2399 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2400 cd & (dc_norm(if90,i),if90=1,3)
2401 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2402 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2403 cd write(iout,'(a)')
2409 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2410 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2423 cd write (iout,*) 'i=',i
2425 erij(k)=dc_norm(k,i)
2429 dc_norm(k,i)=erij(k)
2431 dc_norm(j,i)=dc_norm(j,i)+delta
2432 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2434 c dc_norm(k,i)=dc_norm(k,i)/fac
2436 c write (iout,*) (dc_norm(k,i),k=1,3)
2437 c write (iout,*) (erij(k),k=1,3)
2440 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2441 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2442 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2443 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2445 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2446 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2447 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2450 dc_norm(k,i)=erij(k)
2453 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2454 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2455 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2456 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2457 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2458 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2459 cd write (iout,'(a)')
2464 C--------------------------------------------------------------------------
2465 subroutine set_matrices
2466 implicit real*8 (a-h,o-z)
2467 include 'DIMENSIONS'
2470 include "COMMON.SETUP"
2472 integer status(MPI_STATUS_SIZE)
2474 include 'COMMON.IOUNITS'
2475 include 'COMMON.GEO'
2476 include 'COMMON.VAR'
2477 include 'COMMON.LOCAL'
2478 include 'COMMON.CHAIN'
2479 include 'COMMON.DERIV'
2480 include 'COMMON.INTERACT'
2481 include 'COMMON.CONTACTS'
2482 include 'COMMON.TORSION'
2483 include 'COMMON.VECTORS'
2484 include 'COMMON.FFIELD'
2485 double precision auxvec(2),auxmat(2,2)
2487 C Compute the virtual-bond-torsional-angle dependent quantities needed
2488 C to calculate the el-loc multibody terms of various order.
2491 do i=ivec_start+2,ivec_end+2
2495 if (i .lt. nres+1) then
2532 if (i .gt. 3 .and. i .lt. nres+1) then
2533 obrot_der(1,i-2)=-sin1
2534 obrot_der(2,i-2)= cos1
2535 Ugder(1,1,i-2)= sin1
2536 Ugder(1,2,i-2)=-cos1
2537 Ugder(2,1,i-2)=-cos1
2538 Ugder(2,2,i-2)=-sin1
2541 obrot2_der(1,i-2)=-dwasin2
2542 obrot2_der(2,i-2)= dwacos2
2543 Ug2der(1,1,i-2)= dwasin2
2544 Ug2der(1,2,i-2)=-dwacos2
2545 Ug2der(2,1,i-2)=-dwacos2
2546 Ug2der(2,2,i-2)=-dwasin2
2548 obrot_der(1,i-2)=0.0d0
2549 obrot_der(2,i-2)=0.0d0
2550 Ugder(1,1,i-2)=0.0d0
2551 Ugder(1,2,i-2)=0.0d0
2552 Ugder(2,1,i-2)=0.0d0
2553 Ugder(2,2,i-2)=0.0d0
2554 obrot2_der(1,i-2)=0.0d0
2555 obrot2_der(2,i-2)=0.0d0
2556 Ug2der(1,1,i-2)=0.0d0
2557 Ug2der(1,2,i-2)=0.0d0
2558 Ug2der(2,1,i-2)=0.0d0
2559 Ug2der(2,2,i-2)=0.0d0
2561 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2562 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2563 iti = itortyp(itype(i-2))
2567 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2568 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2569 iti1 = itortyp(itype(i-1))
2573 cd write (iout,*) '*******i',i,' iti1',iti
2574 cd write (iout,*) 'b1',b1(:,iti)
2575 cd write (iout,*) 'b2',b2(:,iti)
2576 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2577 c if (i .gt. iatel_s+2) then
2578 if (i .gt. nnt+2) then
2579 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2580 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2581 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2583 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2584 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2585 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2586 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2587 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2598 DtUg2(l,k,i-2)=0.0d0
2602 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2603 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2605 muder(k,i-2)=Ub2der(k,i-2)
2607 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2608 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2609 iti1 = itortyp(itype(i-1))
2614 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2616 cd write (iout,*) 'mu ',mu(:,i-2)
2617 cd write (iout,*) 'mu1',mu1(:,i-2)
2618 cd write (iout,*) 'mu2',mu2(:,i-2)
2619 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2621 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2622 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2623 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2624 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2625 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2626 C Vectors and matrices dependent on a single virtual-bond dihedral.
2627 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2628 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2629 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2630 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2631 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2632 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2633 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2634 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2635 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2638 C Matrices dependent on two consecutive virtual-bond dihedrals.
2639 C The order of matrices is from left to right.
2640 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2642 c do i=max0(ivec_start,2),ivec_end
2644 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2645 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2646 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2647 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2648 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2649 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2650 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2651 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2654 #if defined(MPI) && defined(PARMAT)
2656 c if (fg_rank.eq.0) then
2657 write (iout,*) "Arrays UG and UGDER before GATHER"
2659 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2660 & ((ug(l,k,i),l=1,2),k=1,2),
2661 & ((ugder(l,k,i),l=1,2),k=1,2)
2663 write (iout,*) "Arrays UG2 and UG2DER"
2665 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2666 & ((ug2(l,k,i),l=1,2),k=1,2),
2667 & ((ug2der(l,k,i),l=1,2),k=1,2)
2669 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2671 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2672 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2673 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2675 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2677 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2678 & costab(i),sintab(i),costab2(i),sintab2(i)
2680 write (iout,*) "Array MUDER"
2682 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2686 if (nfgtasks.gt.1) then
2688 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2689 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2690 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2692 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2693 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2695 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2696 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2698 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2699 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2701 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2702 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2704 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2705 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2707 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2708 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2710 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2711 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2712 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2713 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2714 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2715 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2716 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2717 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2718 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2719 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2720 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2721 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2722 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2724 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2725 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2727 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2728 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2730 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2731 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2733 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2734 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2736 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2737 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2739 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2740 & ivec_count(fg_rank1),
2741 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2743 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2744 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2746 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2747 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2749 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2750 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2752 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2753 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2755 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2756 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2758 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2759 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2761 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2762 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2764 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2765 & ivec_count(fg_rank1),
2766 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2768 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2769 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2771 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2772 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2774 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2775 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2777 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2778 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2780 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2781 & ivec_count(fg_rank1),
2782 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2784 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2785 & ivec_count(fg_rank1),
2786 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2788 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2789 & ivec_count(fg_rank1),
2790 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2791 & MPI_MAT2,FG_COMM1,IERR)
2792 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2793 & ivec_count(fg_rank1),
2794 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2795 & MPI_MAT2,FG_COMM1,IERR)
2798 c Passes matrix info through the ring
2801 if (irecv.lt.0) irecv=nfgtasks1-1
2804 if (inext.ge.nfgtasks1) inext=0
2806 c write (iout,*) "isend",isend," irecv",irecv
2808 lensend=lentyp(isend)
2809 lenrecv=lentyp(irecv)
2810 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2811 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2812 c & MPI_ROTAT1(lensend),inext,2200+isend,
2813 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2814 c & iprev,2200+irecv,FG_COMM,status,IERR)
2815 c write (iout,*) "Gather ROTAT1"
2817 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2818 c & MPI_ROTAT2(lensend),inext,3300+isend,
2819 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2820 c & iprev,3300+irecv,FG_COMM,status,IERR)
2821 c write (iout,*) "Gather ROTAT2"
2823 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2824 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2825 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2826 & iprev,4400+irecv,FG_COMM,status,IERR)
2827 c write (iout,*) "Gather ROTAT_OLD"
2829 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2830 & MPI_PRECOMP11(lensend),inext,5500+isend,
2831 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2832 & iprev,5500+irecv,FG_COMM,status,IERR)
2833 c write (iout,*) "Gather PRECOMP11"
2835 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2836 & MPI_PRECOMP12(lensend),inext,6600+isend,
2837 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2838 & iprev,6600+irecv,FG_COMM,status,IERR)
2839 c write (iout,*) "Gather PRECOMP12"
2841 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2843 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2844 & MPI_ROTAT2(lensend),inext,7700+isend,
2845 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2846 & iprev,7700+irecv,FG_COMM,status,IERR)
2847 c write (iout,*) "Gather PRECOMP21"
2849 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2850 & MPI_PRECOMP22(lensend),inext,8800+isend,
2851 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2852 & iprev,8800+irecv,FG_COMM,status,IERR)
2853 c write (iout,*) "Gather PRECOMP22"
2855 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2856 & MPI_PRECOMP23(lensend),inext,9900+isend,
2857 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2858 & MPI_PRECOMP23(lenrecv),
2859 & iprev,9900+irecv,FG_COMM,status,IERR)
2860 c write (iout,*) "Gather PRECOMP23"
2865 if (irecv.lt.0) irecv=nfgtasks1-1
2868 time_gather=time_gather+MPI_Wtime()-time00
2871 c if (fg_rank.eq.0) then
2872 write (iout,*) "Arrays UG and UGDER"
2874 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2875 & ((ug(l,k,i),l=1,2),k=1,2),
2876 & ((ugder(l,k,i),l=1,2),k=1,2)
2878 write (iout,*) "Arrays UG2 and UG2DER"
2880 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2881 & ((ug2(l,k,i),l=1,2),k=1,2),
2882 & ((ug2der(l,k,i),l=1,2),k=1,2)
2884 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2886 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2887 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2888 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2890 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2892 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2893 & costab(i),sintab(i),costab2(i),sintab2(i)
2895 write (iout,*) "Array MUDER"
2897 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2903 cd iti = itortyp(itype(i))
2906 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
2907 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
2912 C--------------------------------------------------------------------------
2913 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
2915 C This subroutine calculates the average interaction energy and its gradient
2916 C in the virtual-bond vectors between non-adjacent peptide groups, based on
2917 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
2918 C The potential depends both on the distance of peptide-group centers and on
2919 C the orientation of the CA-CA virtual bonds.
2921 implicit real*8 (a-h,o-z)
2925 include 'DIMENSIONS'
2926 include 'COMMON.CONTROL'
2927 include 'COMMON.SETUP'
2928 include 'COMMON.IOUNITS'
2929 include 'COMMON.GEO'
2930 include 'COMMON.VAR'
2931 include 'COMMON.LOCAL'
2932 include 'COMMON.CHAIN'
2933 include 'COMMON.DERIV'
2934 include 'COMMON.INTERACT'
2935 include 'COMMON.CONTACTS'
2936 include 'COMMON.TORSION'
2937 include 'COMMON.VECTORS'
2938 include 'COMMON.FFIELD'
2939 include 'COMMON.TIME1'
2940 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2941 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2942 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2943 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
2944 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2945 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2947 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2949 double precision scal_el /1.0d0/
2951 double precision scal_el /0.5d0/
2954 C 13-go grudnia roku pamietnego...
2955 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2956 & 0.0d0,1.0d0,0.0d0,
2957 & 0.0d0,0.0d0,1.0d0/
2958 cd write(iout,*) 'In EELEC'
2960 cd write(iout,*) 'Type',i
2961 cd write(iout,*) 'B1',B1(:,i)
2962 cd write(iout,*) 'B2',B2(:,i)
2963 cd write(iout,*) 'CC',CC(:,:,i)
2964 cd write(iout,*) 'DD',DD(:,:,i)
2965 cd write(iout,*) 'EE',EE(:,:,i)
2967 cd call check_vecgrad
2969 if (icheckgrad.eq.1) then
2971 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
2973 dc_norm(k,i)=dc(k,i)*fac
2975 c write (iout,*) 'i',i,' fac',fac
2978 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2979 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
2980 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
2981 c call vec_and_deriv
2987 time_mat=time_mat+MPI_Wtime()-time01
2991 cd write (iout,*) 'i=',i
2993 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
2996 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
2997 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3010 cd print '(a)','Enter EELEC'
3011 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3013 gel_loc_loc(i)=0.0d0
3018 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3020 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3022 do i=iturn3_start,iturn3_end
3026 dx_normi=dc_norm(1,i)
3027 dy_normi=dc_norm(2,i)
3028 dz_normi=dc_norm(3,i)
3029 xmedi=c(1,i)+0.5d0*dxi
3030 ymedi=c(2,i)+0.5d0*dyi
3031 zmedi=c(3,i)+0.5d0*dzi
3033 call eelecij(i,i+2,ees,evdw1,eel_loc)
3034 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3035 num_cont_hb(i)=num_conti
3037 do i=iturn4_start,iturn4_end
3041 dx_normi=dc_norm(1,i)
3042 dy_normi=dc_norm(2,i)
3043 dz_normi=dc_norm(3,i)
3044 xmedi=c(1,i)+0.5d0*dxi
3045 ymedi=c(2,i)+0.5d0*dyi
3046 zmedi=c(3,i)+0.5d0*dzi
3047 num_conti=num_cont_hb(i)
3048 call eelecij(i,i+3,ees,evdw1,eel_loc)
3049 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3050 num_cont_hb(i)=num_conti
3053 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3055 do i=iatel_s,iatel_e
3059 dx_normi=dc_norm(1,i)
3060 dy_normi=dc_norm(2,i)
3061 dz_normi=dc_norm(3,i)
3062 xmedi=c(1,i)+0.5d0*dxi
3063 ymedi=c(2,i)+0.5d0*dyi
3064 zmedi=c(3,i)+0.5d0*dzi
3065 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3066 num_conti=num_cont_hb(i)
3067 do j=ielstart(i),ielend(i)
3068 call eelecij(i,j,ees,evdw1,eel_loc)
3070 num_cont_hb(i)=num_conti
3072 c write (iout,*) "Number of loop steps in EELEC:",ind
3074 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3075 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3077 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3078 ccc eel_loc=eel_loc+eello_turn3
3079 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3082 C-------------------------------------------------------------------------------
3083 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3084 implicit real*8 (a-h,o-z)
3085 include 'DIMENSIONS'
3089 include 'COMMON.CONTROL'
3090 include 'COMMON.IOUNITS'
3091 include 'COMMON.GEO'
3092 include 'COMMON.VAR'
3093 include 'COMMON.LOCAL'
3094 include 'COMMON.CHAIN'
3095 include 'COMMON.DERIV'
3096 include 'COMMON.INTERACT'
3097 include 'COMMON.CONTACTS'
3098 include 'COMMON.TORSION'
3099 include 'COMMON.VECTORS'
3100 include 'COMMON.FFIELD'
3101 include 'COMMON.TIME1'
3102 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3103 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3104 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3105 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3106 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3107 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3109 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3111 double precision scal_el /1.0d0/
3113 double precision scal_el /0.5d0/
3116 C 13-go grudnia roku pamietnego...
3117 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3118 & 0.0d0,1.0d0,0.0d0,
3119 & 0.0d0,0.0d0,1.0d0/
3120 c time00=MPI_Wtime()
3121 cd write (iout,*) "eelecij",i,j
3125 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3126 aaa=app(iteli,itelj)
3127 bbb=bpp(iteli,itelj)
3128 ael6i=ael6(iteli,itelj)
3129 ael3i=ael3(iteli,itelj)
3133 dx_normj=dc_norm(1,j)
3134 dy_normj=dc_norm(2,j)
3135 dz_normj=dc_norm(3,j)
3136 xj=c(1,j)+0.5D0*dxj-xmedi
3137 yj=c(2,j)+0.5D0*dyj-ymedi
3138 zj=c(3,j)+0.5D0*dzj-zmedi
3139 rij=xj*xj+yj*yj+zj*zj
3145 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3146 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3147 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3148 fac=cosa-3.0D0*cosb*cosg
3150 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3151 if (j.eq.i+2) ev1=scal_el*ev1
3156 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3159 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3160 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3163 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3164 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3165 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3166 cd & xmedi,ymedi,zmedi,xj,yj,zj
3168 if (energy_dec) then
3169 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3170 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3174 C Calculate contributions to the Cartesian gradient.
3177 facvdw=-6*rrmij*(ev1+evdwij)
3178 facel=-3*rrmij*(el1+eesij)
3184 * Radial derivatives. First process both termini of the fragment (i,j)
3190 c ghalf=0.5D0*ggg(k)
3191 c gelc(k,i)=gelc(k,i)+ghalf
3192 c gelc(k,j)=gelc(k,j)+ghalf
3194 c 9/28/08 AL Gradient compotents will be summed only at the end
3196 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3197 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3200 * Loop over residues i+1 thru j-1.
3204 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3211 c ghalf=0.5D0*ggg(k)
3212 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3213 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3215 c 9/28/08 AL Gradient compotents will be summed only at the end
3217 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3218 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3221 * Loop over residues i+1 thru j-1.
3225 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3232 fac=-3*rrmij*(facvdw+facvdw+facel)
3237 * Radial derivatives. First process both termini of the fragment (i,j)
3243 c ghalf=0.5D0*ggg(k)
3244 c gelc(k,i)=gelc(k,i)+ghalf
3245 c gelc(k,j)=gelc(k,j)+ghalf
3247 c 9/28/08 AL Gradient compotents will be summed only at the end
3249 gelc_long(k,j)=gelc(k,j)+ggg(k)
3250 gelc_long(k,i)=gelc(k,i)-ggg(k)
3253 * Loop over residues i+1 thru j-1.
3257 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3260 c 9/28/08 AL Gradient compotents will be summed only at the end
3265 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3266 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3272 ecosa=2.0D0*fac3*fac1+fac4
3275 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3276 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3278 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3279 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3281 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3282 cd & (dcosg(k),k=1,3)
3284 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3287 c ghalf=0.5D0*ggg(k)
3288 c gelc(k,i)=gelc(k,i)+ghalf
3289 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3290 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3291 c gelc(k,j)=gelc(k,j)+ghalf
3292 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3293 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3297 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3302 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3303 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3305 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3306 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3307 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3308 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3310 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3311 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3312 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3314 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3315 C energy of a peptide unit is assumed in the form of a second-order
3316 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3317 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3318 C are computed for EVERY pair of non-contiguous peptide groups.
3320 if (j.lt.nres-1) then
3331 muij(kkk)=mu(k,i)*mu(l,j)
3334 cd write (iout,*) 'EELEC: i',i,' j',j
3335 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3336 cd write(iout,*) 'muij',muij
3337 ury=scalar(uy(1,i),erij)
3338 urz=scalar(uz(1,i),erij)
3339 vry=scalar(uy(1,j),erij)
3340 vrz=scalar(uz(1,j),erij)
3341 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3342 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3343 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3344 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3345 fac=dsqrt(-ael6i)*r3ij
3350 cd write (iout,'(4i5,4f10.5)')
3351 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3352 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3353 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3354 cd & uy(:,j),uz(:,j)
3355 cd write (iout,'(4f10.5)')
3356 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3357 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3358 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3359 cd write (iout,'(9f10.5/)')
3360 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3361 C Derivatives of the elements of A in virtual-bond vectors
3362 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3364 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3365 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3366 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3367 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3368 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3369 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3370 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3371 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3372 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3373 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3374 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3375 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3377 C Compute radial contributions to the gradient
3395 C Add the contributions coming from er
3398 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3399 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3400 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3401 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3404 C Derivatives in DC(i)
3405 cgrad ghalf1=0.5d0*agg(k,1)
3406 cgrad ghalf2=0.5d0*agg(k,2)
3407 cgrad ghalf3=0.5d0*agg(k,3)
3408 cgrad ghalf4=0.5d0*agg(k,4)
3409 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3410 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3411 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3412 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3413 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3414 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3415 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3416 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3417 C Derivatives in DC(i+1)
3418 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3419 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3420 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3421 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3422 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3423 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3424 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3425 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3426 C Derivatives in DC(j)
3427 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3428 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3429 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3430 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3431 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3432 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3433 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3434 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3435 C Derivatives in DC(j+1) or DC(nres-1)
3436 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3437 & -3.0d0*vryg(k,3)*ury)
3438 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3439 & -3.0d0*vrzg(k,3)*ury)
3440 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3441 & -3.0d0*vryg(k,3)*urz)
3442 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3443 & -3.0d0*vrzg(k,3)*urz)
3444 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3446 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3459 aggi(k,l)=-aggi(k,l)
3460 aggi1(k,l)=-aggi1(k,l)
3461 aggj(k,l)=-aggj(k,l)
3462 aggj1(k,l)=-aggj1(k,l)
3465 if (j.lt.nres-1) then
3471 aggi(k,l)=-aggi(k,l)
3472 aggi1(k,l)=-aggi1(k,l)
3473 aggj(k,l)=-aggj(k,l)
3474 aggj1(k,l)=-aggj1(k,l)
3485 aggi(k,l)=-aggi(k,l)
3486 aggi1(k,l)=-aggi1(k,l)
3487 aggj(k,l)=-aggj(k,l)
3488 aggj1(k,l)=-aggj1(k,l)
3493 IF (wel_loc.gt.0.0d0) THEN
3494 C Contribution to the local-electrostatic energy coming from the i-j pair
3495 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3497 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3499 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3500 & 'eelloc',i,j,eel_loc_ij
3502 eel_loc=eel_loc+eel_loc_ij
3503 C Partial derivatives in virtual-bond dihedral angles gamma
3505 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3506 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3507 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3508 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3509 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3510 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3511 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3513 ggg(l)=agg(l,1)*muij(1)+
3514 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3515 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3516 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3517 cgrad ghalf=0.5d0*ggg(l)
3518 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3519 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3523 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3526 C Remaining derivatives of eello
3528 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3529 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3530 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3531 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3532 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3533 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3534 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3535 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3538 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3539 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3540 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3541 & .and. num_conti.le.maxconts) then
3542 c write (iout,*) i,j," entered corr"
3544 C Calculate the contact function. The ith column of the array JCONT will
3545 C contain the numbers of atoms that make contacts with the atom I (of numbers
3546 C greater than I). The arrays FACONT and GACONT will contain the values of
3547 C the contact function and its derivative.
3548 c r0ij=1.02D0*rpp(iteli,itelj)
3549 c r0ij=1.11D0*rpp(iteli,itelj)
3550 r0ij=2.20D0*rpp(iteli,itelj)
3551 c r0ij=1.55D0*rpp(iteli,itelj)
3552 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3553 if (fcont.gt.0.0D0) then
3554 num_conti=num_conti+1
3555 if (num_conti.gt.maxconts) then
3556 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3557 & ' will skip next contacts for this conf.'
3559 jcont_hb(num_conti,i)=j
3560 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3561 cd & " jcont_hb",jcont_hb(num_conti,i)
3562 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3563 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3564 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3566 d_cont(num_conti,i)=rij
3567 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3568 C --- Electrostatic-interaction matrix ---
3569 a_chuj(1,1,num_conti,i)=a22
3570 a_chuj(1,2,num_conti,i)=a23
3571 a_chuj(2,1,num_conti,i)=a32
3572 a_chuj(2,2,num_conti,i)=a33
3573 C --- Gradient of rij
3575 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3582 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3583 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3584 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3585 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3586 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3591 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3592 C Calculate contact energies
3594 wij=cosa-3.0D0*cosb*cosg
3597 c fac3=dsqrt(-ael6i)/r0ij**3
3598 fac3=dsqrt(-ael6i)*r3ij
3599 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3600 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3601 if (ees0tmp.gt.0) then
3602 ees0pij=dsqrt(ees0tmp)
3606 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3607 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3608 if (ees0tmp.gt.0) then
3609 ees0mij=dsqrt(ees0tmp)
3614 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3615 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3616 C Diagnostics. Comment out or remove after debugging!
3617 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3618 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3619 c ees0m(num_conti,i)=0.0D0
3621 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3622 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3623 C Angular derivatives of the contact function
3624 ees0pij1=fac3/ees0pij
3625 ees0mij1=fac3/ees0mij
3626 fac3p=-3.0D0*fac3*rrmij
3627 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3628 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3630 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3631 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3632 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3633 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3634 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3635 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3636 ecosap=ecosa1+ecosa2
3637 ecosbp=ecosb1+ecosb2
3638 ecosgp=ecosg1+ecosg2
3639 ecosam=ecosa1-ecosa2
3640 ecosbm=ecosb1-ecosb2
3641 ecosgm=ecosg1-ecosg2
3650 facont_hb(num_conti,i)=fcont
3651 fprimcont=fprimcont/rij
3652 cd facont_hb(num_conti,i)=1.0D0
3653 C Following line is for diagnostics.
3656 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3657 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3660 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3661 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3663 gggp(1)=gggp(1)+ees0pijp*xj
3664 gggp(2)=gggp(2)+ees0pijp*yj
3665 gggp(3)=gggp(3)+ees0pijp*zj
3666 gggm(1)=gggm(1)+ees0mijp*xj
3667 gggm(2)=gggm(2)+ees0mijp*yj
3668 gggm(3)=gggm(3)+ees0mijp*zj
3669 C Derivatives due to the contact function
3670 gacont_hbr(1,num_conti,i)=fprimcont*xj
3671 gacont_hbr(2,num_conti,i)=fprimcont*yj
3672 gacont_hbr(3,num_conti,i)=fprimcont*zj
3675 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3676 c following the change of gradient-summation algorithm.
3678 cgrad ghalfp=0.5D0*gggp(k)
3679 cgrad ghalfm=0.5D0*gggm(k)
3680 gacontp_hb1(k,num_conti,i)=!ghalfp
3681 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3682 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3683 gacontp_hb2(k,num_conti,i)=!ghalfp
3684 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3685 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3686 gacontp_hb3(k,num_conti,i)=gggp(k)
3687 gacontm_hb1(k,num_conti,i)=!ghalfm
3688 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3689 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3690 gacontm_hb2(k,num_conti,i)=!ghalfm
3691 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3692 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3693 gacontm_hb3(k,num_conti,i)=gggm(k)
3695 C Diagnostics. Comment out or remove after debugging!
3697 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3698 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3699 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3700 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3701 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3702 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3705 endif ! num_conti.le.maxconts
3708 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3711 ghalf=0.5d0*agg(l,k)
3712 aggi(l,k)=aggi(l,k)+ghalf
3713 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3714 aggj(l,k)=aggj(l,k)+ghalf
3717 if (j.eq.nres-1 .and. i.lt.j-2) then
3720 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3725 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3728 C-----------------------------------------------------------------------------
3729 subroutine eturn3(i,eello_turn3)
3730 C Third- and fourth-order contributions from turns
3731 implicit real*8 (a-h,o-z)
3732 include 'DIMENSIONS'
3733 include 'COMMON.IOUNITS'
3734 include 'COMMON.GEO'
3735 include 'COMMON.VAR'
3736 include 'COMMON.LOCAL'
3737 include 'COMMON.CHAIN'
3738 include 'COMMON.DERIV'
3739 include 'COMMON.INTERACT'
3740 include 'COMMON.CONTACTS'
3741 include 'COMMON.TORSION'
3742 include 'COMMON.VECTORS'
3743 include 'COMMON.FFIELD'
3744 include 'COMMON.CONTROL'
3746 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3747 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3748 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3749 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3750 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3751 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3752 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3755 c write (iout,*) "eturn3",i,j,j1,j2
3760 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3762 C Third-order contributions
3769 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3770 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3771 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3772 call transpose2(auxmat(1,1),auxmat1(1,1))
3773 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3774 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3775 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3776 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3777 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3778 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3779 cd & ' eello_turn3_num',4*eello_turn3_num
3780 C Derivatives in gamma(i)
3781 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3782 call transpose2(auxmat2(1,1),auxmat3(1,1))
3783 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3784 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3785 C Derivatives in gamma(i+1)
3786 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3787 call transpose2(auxmat2(1,1),auxmat3(1,1))
3788 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3789 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3790 & +0.5d0*(pizda(1,1)+pizda(2,2))
3791 C Cartesian derivatives
3793 c ghalf1=0.5d0*agg(l,1)
3794 c ghalf2=0.5d0*agg(l,2)
3795 c ghalf3=0.5d0*agg(l,3)
3796 c ghalf4=0.5d0*agg(l,4)
3797 a_temp(1,1)=aggi(l,1)!+ghalf1
3798 a_temp(1,2)=aggi(l,2)!+ghalf2
3799 a_temp(2,1)=aggi(l,3)!+ghalf3
3800 a_temp(2,2)=aggi(l,4)!+ghalf4
3801 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3802 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3803 & +0.5d0*(pizda(1,1)+pizda(2,2))
3804 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3805 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3806 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3807 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3808 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3809 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3810 & +0.5d0*(pizda(1,1)+pizda(2,2))
3811 a_temp(1,1)=aggj(l,1)!+ghalf1
3812 a_temp(1,2)=aggj(l,2)!+ghalf2
3813 a_temp(2,1)=aggj(l,3)!+ghalf3
3814 a_temp(2,2)=aggj(l,4)!+ghalf4
3815 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3816 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3817 & +0.5d0*(pizda(1,1)+pizda(2,2))
3818 a_temp(1,1)=aggj1(l,1)
3819 a_temp(1,2)=aggj1(l,2)
3820 a_temp(2,1)=aggj1(l,3)
3821 a_temp(2,2)=aggj1(l,4)
3822 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3823 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3824 & +0.5d0*(pizda(1,1)+pizda(2,2))
3828 C-------------------------------------------------------------------------------
3829 subroutine eturn4(i,eello_turn4)
3830 C Third- and fourth-order contributions from turns
3831 implicit real*8 (a-h,o-z)
3832 include 'DIMENSIONS'
3833 include 'COMMON.IOUNITS'
3834 include 'COMMON.GEO'
3835 include 'COMMON.VAR'
3836 include 'COMMON.LOCAL'
3837 include 'COMMON.CHAIN'
3838 include 'COMMON.DERIV'
3839 include 'COMMON.INTERACT'
3840 include 'COMMON.CONTACTS'
3841 include 'COMMON.TORSION'
3842 include 'COMMON.VECTORS'
3843 include 'COMMON.FFIELD'
3844 include 'COMMON.CONTROL'
3846 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3847 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3848 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3849 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3850 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3851 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3852 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3855 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3857 C Fourth-order contributions
3865 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3866 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3867 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3872 iti1=itortyp(itype(i+1))
3873 iti2=itortyp(itype(i+2))
3874 iti3=itortyp(itype(i+3))
3875 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3876 call transpose2(EUg(1,1,i+1),e1t(1,1))
3877 call transpose2(Eug(1,1,i+2),e2t(1,1))
3878 call transpose2(Eug(1,1,i+3),e3t(1,1))
3879 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3880 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3881 s1=scalar2(b1(1,iti2),auxvec(1))
3882 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3883 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3884 s2=scalar2(b1(1,iti1),auxvec(1))
3885 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3886 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3887 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3888 eello_turn4=eello_turn4-(s1+s2+s3)
3889 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3890 & 'eturn4',i,j,-(s1+s2+s3)
3891 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3892 cd & ' eello_turn4_num',8*eello_turn4_num
3893 C Derivatives in gamma(i)
3894 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
3895 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
3896 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
3897 s1=scalar2(b1(1,iti2),auxvec(1))
3898 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
3899 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3900 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
3901 C Derivatives in gamma(i+1)
3902 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
3903 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
3904 s2=scalar2(b1(1,iti1),auxvec(1))
3905 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
3906 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
3907 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3908 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
3909 C Derivatives in gamma(i+2)
3910 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
3911 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
3912 s1=scalar2(b1(1,iti2),auxvec(1))
3913 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
3914 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
3915 s2=scalar2(b1(1,iti1),auxvec(1))
3916 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
3917 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
3918 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3919 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
3920 C Cartesian derivatives
3921 C Derivatives of this turn contributions in DC(i+2)
3922 if (j.lt.nres-1) then
3924 a_temp(1,1)=agg(l,1)
3925 a_temp(1,2)=agg(l,2)
3926 a_temp(2,1)=agg(l,3)
3927 a_temp(2,2)=agg(l,4)
3928 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3929 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3930 s1=scalar2(b1(1,iti2),auxvec(1))
3931 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3932 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3933 s2=scalar2(b1(1,iti1),auxvec(1))
3934 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3935 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3936 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3938 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
3941 C Remaining derivatives of this turn contribution
3943 a_temp(1,1)=aggi(l,1)
3944 a_temp(1,2)=aggi(l,2)
3945 a_temp(2,1)=aggi(l,3)
3946 a_temp(2,2)=aggi(l,4)
3947 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3948 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3949 s1=scalar2(b1(1,iti2),auxvec(1))
3950 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3951 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3952 s2=scalar2(b1(1,iti1),auxvec(1))
3953 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3954 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3955 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3956 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
3957 a_temp(1,1)=aggi1(l,1)
3958 a_temp(1,2)=aggi1(l,2)
3959 a_temp(2,1)=aggi1(l,3)
3960 a_temp(2,2)=aggi1(l,4)
3961 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3962 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3963 s1=scalar2(b1(1,iti2),auxvec(1))
3964 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3965 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3966 s2=scalar2(b1(1,iti1),auxvec(1))
3967 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3968 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3969 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3970 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
3971 a_temp(1,1)=aggj(l,1)
3972 a_temp(1,2)=aggj(l,2)
3973 a_temp(2,1)=aggj(l,3)
3974 a_temp(2,2)=aggj(l,4)
3975 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3976 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3977 s1=scalar2(b1(1,iti2),auxvec(1))
3978 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3979 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3980 s2=scalar2(b1(1,iti1),auxvec(1))
3981 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3982 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3983 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3984 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
3985 a_temp(1,1)=aggj1(l,1)
3986 a_temp(1,2)=aggj1(l,2)
3987 a_temp(2,1)=aggj1(l,3)
3988 a_temp(2,2)=aggj1(l,4)
3989 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3990 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3991 s1=scalar2(b1(1,iti2),auxvec(1))
3992 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3993 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3994 s2=scalar2(b1(1,iti1),auxvec(1))
3995 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3996 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3997 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3998 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
3999 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4003 C-----------------------------------------------------------------------------
4004 subroutine vecpr(u,v,w)
4005 implicit real*8(a-h,o-z)
4006 dimension u(3),v(3),w(3)
4007 w(1)=u(2)*v(3)-u(3)*v(2)
4008 w(2)=-u(1)*v(3)+u(3)*v(1)
4009 w(3)=u(1)*v(2)-u(2)*v(1)
4012 C-----------------------------------------------------------------------------
4013 subroutine unormderiv(u,ugrad,unorm,ungrad)
4014 C This subroutine computes the derivatives of a normalized vector u, given
4015 C the derivatives computed without normalization conditions, ugrad. Returns
4018 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4019 double precision vec(3)
4020 double precision scalar
4022 c write (2,*) 'ugrad',ugrad
4025 vec(i)=scalar(ugrad(1,i),u(1))
4027 c write (2,*) 'vec',vec
4030 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4033 c write (2,*) 'ungrad',ungrad
4036 C-----------------------------------------------------------------------------
4037 subroutine escp_soft_sphere(evdw2,evdw2_14)
4039 C This subroutine calculates the excluded-volume interaction energy between
4040 C peptide-group centers and side chains and its gradient in virtual-bond and
4041 C side-chain vectors.
4043 implicit real*8 (a-h,o-z)
4044 include 'DIMENSIONS'
4045 include 'COMMON.GEO'
4046 include 'COMMON.VAR'
4047 include 'COMMON.LOCAL'
4048 include 'COMMON.CHAIN'
4049 include 'COMMON.DERIV'
4050 include 'COMMON.INTERACT'
4051 include 'COMMON.FFIELD'
4052 include 'COMMON.IOUNITS'
4053 include 'COMMON.CONTROL'
4058 cd print '(a)','Enter ESCP'
4059 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4060 do i=iatscp_s,iatscp_e
4062 xi=0.5D0*(c(1,i)+c(1,i+1))
4063 yi=0.5D0*(c(2,i)+c(2,i+1))
4064 zi=0.5D0*(c(3,i)+c(3,i+1))
4066 do iint=1,nscp_gr(i)
4068 do j=iscpstart(i,iint),iscpend(i,iint)
4070 C Uncomment following three lines for SC-p interactions
4074 C Uncomment following three lines for Ca-p interactions
4078 rij=xj*xj+yj*yj+zj*zj
4081 if (rij.lt.r0ijsq) then
4082 evdwij=0.25d0*(rij-r0ijsq)**2
4090 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4095 cgrad if (j.lt.i) then
4096 cd write (iout,*) 'j<i'
4097 C Uncomment following three lines for SC-p interactions
4099 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4102 cd write (iout,*) 'j>i'
4104 cgrad ggg(k)=-ggg(k)
4105 C Uncomment following line for SC-p interactions
4106 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4110 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4112 cgrad kstart=min0(i+1,j)
4113 cgrad kend=max0(i-1,j-1)
4114 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4115 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4116 cgrad do k=kstart,kend
4118 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4122 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4123 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4131 C-----------------------------------------------------------------------------
4132 subroutine escp(evdw2,evdw2_14)
4134 C This subroutine calculates the excluded-volume interaction energy between
4135 C peptide-group centers and side chains and its gradient in virtual-bond and
4136 C side-chain vectors.
4138 implicit real*8 (a-h,o-z)
4139 include 'DIMENSIONS'
4140 include 'COMMON.GEO'
4141 include 'COMMON.VAR'
4142 include 'COMMON.LOCAL'
4143 include 'COMMON.CHAIN'
4144 include 'COMMON.DERIV'
4145 include 'COMMON.INTERACT'
4146 include 'COMMON.FFIELD'
4147 include 'COMMON.IOUNITS'
4148 include 'COMMON.CONTROL'
4152 cd print '(a)','Enter ESCP'
4153 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4154 do i=iatscp_s,iatscp_e
4156 xi=0.5D0*(c(1,i)+c(1,i+1))
4157 yi=0.5D0*(c(2,i)+c(2,i+1))
4158 zi=0.5D0*(c(3,i)+c(3,i+1))
4160 do iint=1,nscp_gr(i)
4162 do j=iscpstart(i,iint),iscpend(i,iint)
4164 C Uncomment following three lines for SC-p interactions
4168 C Uncomment following three lines for Ca-p interactions
4172 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4174 e1=fac*fac*aad(itypj,iteli)
4175 e2=fac*bad(itypj,iteli)
4176 if (iabs(j-i) .le. 2) then
4179 evdw2_14=evdw2_14+e1+e2
4183 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4184 & 'evdw2',i,j,evdwij
4186 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4188 fac=-(evdwij+e1)*rrij
4192 cgrad if (j.lt.i) then
4193 cd write (iout,*) 'j<i'
4194 C Uncomment following three lines for SC-p interactions
4196 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4199 cd write (iout,*) 'j>i'
4201 cgrad ggg(k)=-ggg(k)
4202 C Uncomment following line for SC-p interactions
4203 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4204 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4208 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4210 cgrad kstart=min0(i+1,j)
4211 cgrad kend=max0(i-1,j-1)
4212 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4213 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4214 cgrad do k=kstart,kend
4216 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4220 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4221 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4229 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4230 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4231 gradx_scp(j,i)=expon*gradx_scp(j,i)
4234 C******************************************************************************
4238 C To save time the factor EXPON has been extracted from ALL components
4239 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4242 C******************************************************************************
4245 C--------------------------------------------------------------------------
4246 subroutine edis(ehpb)
4248 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4250 implicit real*8 (a-h,o-z)
4251 include 'DIMENSIONS'
4252 include 'COMMON.SBRIDGE'
4253 include 'COMMON.CHAIN'
4254 include 'COMMON.DERIV'
4255 include 'COMMON.VAR'
4256 include 'COMMON.INTERACT'
4257 include 'COMMON.IOUNITS'
4260 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4261 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4262 if (link_end.eq.0) return
4263 do i=link_start,link_end
4264 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4265 C CA-CA distance used in regularization of structure.
4268 C iii and jjj point to the residues for which the distance is assigned.
4269 if (ii.gt.nres) then
4276 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4277 c & dhpb(i),dhpb1(i),forcon(i)
4278 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4279 C distance and angle dependent SS bond potential.
4280 cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4281 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4282 if (.not.dyn_ss .and. i.le.nss) then
4283 C 15/02/13 CC dynamic SSbond - additional check
4285 & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4286 call ssbond_ene(iii,jjj,eij)
4289 cd write (iout,*) "eij",eij
4290 else if (ii.gt.nres .and. jj.gt.nres) then
4291 c Restraints from contact prediction
4293 if (dhpb1(i).gt.0.0d0) then
4294 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4295 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4296 c write (iout,*) "beta nmr",
4297 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4301 C Get the force constant corresponding to this distance.
4303 C Calculate the contribution to energy.
4304 ehpb=ehpb+waga*rdis*rdis
4305 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4307 C Evaluate gradient.
4312 ggg(j)=fac*(c(j,jj)-c(j,ii))
4315 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4316 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4319 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4320 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4323 C Calculate the distance between the two points and its difference from the
4326 if (dhpb1(i).gt.0.0d0) then
4327 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4328 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4329 c write (iout,*) "alph nmr",
4330 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4333 C Get the force constant corresponding to this distance.
4335 C Calculate the contribution to energy.
4336 ehpb=ehpb+waga*rdis*rdis
4337 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4339 C Evaluate gradient.
4343 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4344 cd & ' waga=',waga,' fac=',fac
4346 ggg(j)=fac*(c(j,jj)-c(j,ii))
4348 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4349 C If this is a SC-SC distance, we need to calculate the contributions to the
4350 C Cartesian gradient in the SC vectors (ghpbx).
4353 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4354 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4357 cgrad do j=iii,jjj-1
4359 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4363 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4364 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4371 C--------------------------------------------------------------------------
4372 subroutine ssbond_ene(i,j,eij)
4374 C Calculate the distance and angle dependent SS-bond potential energy
4375 C using a free-energy function derived based on RHF/6-31G** ab initio
4376 C calculations of diethyl disulfide.
4378 C A. Liwo and U. Kozlowska, 11/24/03
4380 implicit real*8 (a-h,o-z)
4381 include 'DIMENSIONS'
4382 include 'COMMON.SBRIDGE'
4383 include 'COMMON.CHAIN'
4384 include 'COMMON.DERIV'
4385 include 'COMMON.LOCAL'
4386 include 'COMMON.INTERACT'
4387 include 'COMMON.VAR'
4388 include 'COMMON.IOUNITS'
4389 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4394 dxi=dc_norm(1,nres+i)
4395 dyi=dc_norm(2,nres+i)
4396 dzi=dc_norm(3,nres+i)
4397 c dsci_inv=dsc_inv(itypi)
4398 dsci_inv=vbld_inv(nres+i)
4400 c dscj_inv=dsc_inv(itypj)
4401 dscj_inv=vbld_inv(nres+j)
4405 dxj=dc_norm(1,nres+j)
4406 dyj=dc_norm(2,nres+j)
4407 dzj=dc_norm(3,nres+j)
4408 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4413 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4414 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4415 om12=dxi*dxj+dyi*dyj+dzi*dzj
4417 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4418 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4424 deltat12=om2-om1+2.0d0
4426 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4427 & +akct*deltad*deltat12
4428 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4429 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4430 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4431 c & " deltat12",deltat12," eij",eij
4432 ed=2*akcm*deltad+akct*deltat12
4434 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4435 eom1=-2*akth*deltat1-pom1-om2*pom2
4436 eom2= 2*akth*deltat2+pom1-om1*pom2
4439 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4440 ghpbx(k,i)=ghpbx(k,i)-ggk
4441 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4442 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4443 ghpbx(k,j)=ghpbx(k,j)+ggk
4444 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4445 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4446 ghpbc(k,i)=ghpbc(k,i)-ggk
4447 ghpbc(k,j)=ghpbc(k,j)+ggk
4450 C Calculate the components of the gradient in DC and X
4454 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4459 C--------------------------------------------------------------------------
4460 subroutine ebond(estr)
4462 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4464 implicit real*8 (a-h,o-z)
4465 include 'DIMENSIONS'
4466 include 'COMMON.LOCAL'
4467 include 'COMMON.GEO'
4468 include 'COMMON.INTERACT'
4469 include 'COMMON.DERIV'
4470 include 'COMMON.VAR'
4471 include 'COMMON.CHAIN'
4472 include 'COMMON.IOUNITS'
4473 include 'COMMON.NAMES'
4474 include 'COMMON.FFIELD'
4475 include 'COMMON.CONTROL'
4476 include 'COMMON.SETUP'
4477 double precision u(3),ud(3)
4479 do i=ibondp_start,ibondp_end
4480 diff = vbld(i)-vbldp0
4481 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4484 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4486 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4490 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4492 do i=ibond_start,ibond_end
4497 diff=vbld(i+nres)-vbldsc0(1,iti)
4498 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4499 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4500 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4502 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4506 diff=vbld(i+nres)-vbldsc0(j,iti)
4507 ud(j)=aksc(j,iti)*diff
4508 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4522 uprod2=uprod2*u(k)*u(k)
4526 usumsqder=usumsqder+ud(j)*uprod2
4528 estr=estr+uprod/usum
4530 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4538 C--------------------------------------------------------------------------
4539 subroutine ebend(etheta)
4541 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4542 C angles gamma and its derivatives in consecutive thetas and gammas.
4544 implicit real*8 (a-h,o-z)
4545 include 'DIMENSIONS'
4546 include 'COMMON.LOCAL'
4547 include 'COMMON.GEO'
4548 include 'COMMON.INTERACT'
4549 include 'COMMON.DERIV'
4550 include 'COMMON.VAR'
4551 include 'COMMON.CHAIN'
4552 include 'COMMON.IOUNITS'
4553 include 'COMMON.NAMES'
4554 include 'COMMON.FFIELD'
4555 include 'COMMON.CONTROL'
4556 common /calcthet/ term1,term2,termm,diffak,ratak,
4557 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4558 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4559 double precision y(2),z(2)
4561 c time11=dexp(-2*time)
4564 c write (*,'(a,i2)') 'EBEND ICG=',icg
4565 do i=ithet_start,ithet_end
4566 C Zero the energy function and its derivative at 0 or pi.
4567 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4572 if (phii.ne.phii) phii=150.0
4585 if (phii1.ne.phii1) phii1=150.0
4597 C Calculate the "mean" value of theta from the part of the distribution
4598 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4599 C In following comments this theta will be referred to as t_c.
4600 thet_pred_mean=0.0d0
4604 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4606 dthett=thet_pred_mean*ssd
4607 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4608 C Derivatives of the "mean" values in gamma1 and gamma2.
4609 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4610 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4611 if (theta(i).gt.pi-delta) then
4612 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4614 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4615 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4616 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4618 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4620 else if (theta(i).lt.delta) then
4621 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4622 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4623 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4625 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4626 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4629 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4632 etheta=etheta+ethetai
4633 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4635 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4636 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4637 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
4639 C Ufff.... We've done all this!!!
4642 C---------------------------------------------------------------------------
4643 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4645 implicit real*8 (a-h,o-z)
4646 include 'DIMENSIONS'
4647 include 'COMMON.LOCAL'
4648 include 'COMMON.IOUNITS'
4649 common /calcthet/ term1,term2,termm,diffak,ratak,
4650 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4651 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4652 C Calculate the contributions to both Gaussian lobes.
4653 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4654 C The "polynomial part" of the "standard deviation" of this part of
4658 sig=sig*thet_pred_mean+polthet(j,it)
4660 C Derivative of the "interior part" of the "standard deviation of the"
4661 C gamma-dependent Gaussian lobe in t_c.
4662 sigtc=3*polthet(3,it)
4664 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4667 C Set the parameters of both Gaussian lobes of the distribution.
4668 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4669 fac=sig*sig+sigc0(it)
4672 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4673 sigsqtc=-4.0D0*sigcsq*sigtc
4674 c print *,i,sig,sigtc,sigsqtc
4675 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4676 sigtc=-sigtc/(fac*fac)
4677 C Following variable is sigma(t_c)**(-2)
4678 sigcsq=sigcsq*sigcsq
4680 sig0inv=1.0D0/sig0i**2
4681 delthec=thetai-thet_pred_mean
4682 delthe0=thetai-theta0i
4683 term1=-0.5D0*sigcsq*delthec*delthec
4684 term2=-0.5D0*sig0inv*delthe0*delthe0
4685 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4686 C NaNs in taking the logarithm. We extract the largest exponent which is added
4687 C to the energy (this being the log of the distribution) at the end of energy
4688 C term evaluation for this virtual-bond angle.
4689 if (term1.gt.term2) then
4691 term2=dexp(term2-termm)
4695 term1=dexp(term1-termm)
4698 C The ratio between the gamma-independent and gamma-dependent lobes of
4699 C the distribution is a Gaussian function of thet_pred_mean too.
4700 diffak=gthet(2,it)-thet_pred_mean
4701 ratak=diffak/gthet(3,it)**2
4702 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4703 C Let's differentiate it in thet_pred_mean NOW.
4705 C Now put together the distribution terms to make complete distribution.
4706 termexp=term1+ak*term2
4707 termpre=sigc+ak*sig0i
4708 C Contribution of the bending energy from this theta is just the -log of
4709 C the sum of the contributions from the two lobes and the pre-exponential
4710 C factor. Simple enough, isn't it?
4711 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4712 C NOW the derivatives!!!
4713 C 6/6/97 Take into account the deformation.
4714 E_theta=(delthec*sigcsq*term1
4715 & +ak*delthe0*sig0inv*term2)/termexp
4716 E_tc=((sigtc+aktc*sig0i)/termpre
4717 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4718 & aktc*term2)/termexp)
4721 c-----------------------------------------------------------------------------
4722 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4723 implicit real*8 (a-h,o-z)
4724 include 'DIMENSIONS'
4725 include 'COMMON.LOCAL'
4726 include 'COMMON.IOUNITS'
4727 common /calcthet/ term1,term2,termm,diffak,ratak,
4728 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4729 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4730 delthec=thetai-thet_pred_mean
4731 delthe0=thetai-theta0i
4732 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4733 t3 = thetai-thet_pred_mean
4737 t14 = t12+t6*sigsqtc
4739 t21 = thetai-theta0i
4745 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4746 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4747 & *(-t12*t9-ak*sig0inv*t27)
4751 C--------------------------------------------------------------------------
4752 subroutine ebend(etheta)
4754 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4755 C angles gamma and its derivatives in consecutive thetas and gammas.
4756 C ab initio-derived potentials from
4757 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4759 implicit real*8 (a-h,o-z)
4760 include 'DIMENSIONS'
4761 include 'COMMON.LOCAL'
4762 include 'COMMON.GEO'
4763 include 'COMMON.INTERACT'
4764 include 'COMMON.DERIV'
4765 include 'COMMON.VAR'
4766 include 'COMMON.CHAIN'
4767 include 'COMMON.IOUNITS'
4768 include 'COMMON.NAMES'
4769 include 'COMMON.FFIELD'
4770 include 'COMMON.CONTROL'
4771 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4772 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4773 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4774 & sinph1ph2(maxdouble,maxdouble)
4775 logical lprn /.false./, lprn1 /.false./
4777 do i=ithet_start,ithet_end
4781 theti2=0.5d0*theta(i)
4782 ityp2=ithetyp(itype(i-1))
4784 coskt(k)=dcos(k*theti2)
4785 sinkt(k)=dsin(k*theti2)
4790 if (phii.ne.phii) phii=150.0
4794 ityp1=ithetyp(itype(i-2))
4796 cosph1(k)=dcos(k*phii)
4797 sinph1(k)=dsin(k*phii)
4810 if (phii1.ne.phii1) phii1=150.0
4815 ityp3=ithetyp(itype(i))
4817 cosph2(k)=dcos(k*phii1)
4818 sinph2(k)=dsin(k*phii1)
4828 ethetai=aa0thet(ityp1,ityp2,ityp3)
4831 ccl=cosph1(l)*cosph2(k-l)
4832 ssl=sinph1(l)*sinph2(k-l)
4833 scl=sinph1(l)*cosph2(k-l)
4834 csl=cosph1(l)*sinph2(k-l)
4835 cosph1ph2(l,k)=ccl-ssl
4836 cosph1ph2(k,l)=ccl+ssl
4837 sinph1ph2(l,k)=scl+csl
4838 sinph1ph2(k,l)=scl-csl
4842 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4843 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4844 write (iout,*) "coskt and sinkt"
4846 write (iout,*) k,coskt(k),sinkt(k)
4850 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4851 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4854 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4855 & " ethetai",ethetai
4858 write (iout,*) "cosph and sinph"
4860 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4862 write (iout,*) "cosph1ph2 and sinph2ph2"
4865 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4866 & sinph1ph2(l,k),sinph1ph2(k,l)
4869 write(iout,*) "ethetai",ethetai
4873 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4874 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4875 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4876 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4877 ethetai=ethetai+sinkt(m)*aux
4878 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4879 dephii=dephii+k*sinkt(m)*(
4880 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4881 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4882 dephii1=dephii1+k*sinkt(m)*(
4883 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4884 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4886 & write (iout,*) "m",m," k",k," bbthet",
4887 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4888 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4889 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4890 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4894 & write(iout,*) "ethetai",ethetai
4898 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4899 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4900 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4901 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4902 ethetai=ethetai+sinkt(m)*aux
4903 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4904 dephii=dephii+l*sinkt(m)*(
4905 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4906 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4907 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4908 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4909 dephii1=dephii1+(k-l)*sinkt(m)*(
4910 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4911 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4912 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
4913 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4915 write (iout,*) "m",m," k",k," l",l," ffthet",
4916 & ffthet(l,k,m,ityp1,ityp2,ityp3),
4917 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4918 & ggthet(l,k,m,ityp1,ityp2,ityp3),
4919 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4920 write (iout,*) cosph1ph2(l,k)*sinkt(m),
4921 & cosph1ph2(k,l)*sinkt(m),
4922 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4928 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4929 & i,theta(i)*rad2deg,phii*rad2deg,
4930 & phii1*rad2deg,ethetai
4931 etheta=etheta+ethetai
4932 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4933 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4934 gloc(nphi+i-2,icg)=wang*dethetai
4940 c-----------------------------------------------------------------------------
4941 subroutine esc(escloc)
4942 C Calculate the local energy of a side chain and its derivatives in the
4943 C corresponding virtual-bond valence angles THETA and the spherical angles
4945 implicit real*8 (a-h,o-z)
4946 include 'DIMENSIONS'
4947 include 'COMMON.GEO'
4948 include 'COMMON.LOCAL'
4949 include 'COMMON.VAR'
4950 include 'COMMON.INTERACT'
4951 include 'COMMON.DERIV'
4952 include 'COMMON.CHAIN'
4953 include 'COMMON.IOUNITS'
4954 include 'COMMON.NAMES'
4955 include 'COMMON.FFIELD'
4956 include 'COMMON.CONTROL'
4957 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4958 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4959 common /sccalc/ time11,time12,time112,theti,it,nlobit
4962 c write (iout,'(a)') 'ESC'
4963 do i=loc_start,loc_end
4965 if (it.eq.10) goto 1
4967 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4968 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4969 theti=theta(i+1)-pipol
4974 if (x(2).gt.pi-delta) then
4978 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4980 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4981 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4983 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4984 & ddersc0(1),dersc(1))
4985 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4986 & ddersc0(3),dersc(3))
4988 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4990 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4991 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4992 & dersc0(2),esclocbi,dersc02)
4993 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4995 call splinthet(x(2),0.5d0*delta,ss,ssd)
5000 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5002 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5003 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5005 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5007 c write (iout,*) escloci
5008 else if (x(2).lt.delta) then
5012 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5014 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5015 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5017 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5018 & ddersc0(1),dersc(1))
5019 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5020 & ddersc0(3),dersc(3))
5022 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5024 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5025 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5026 & dersc0(2),esclocbi,dersc02)
5027 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5032 call splinthet(x(2),0.5d0*delta,ss,ssd)
5034 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5036 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5037 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5039 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5040 c write (iout,*) escloci
5042 call enesc(x,escloci,dersc,ddummy,.false.)
5045 escloc=escloc+escloci
5046 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5047 & 'escloc',i,escloci
5048 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5050 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5052 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5053 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5058 C---------------------------------------------------------------------------
5059 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5060 implicit real*8 (a-h,o-z)
5061 include 'DIMENSIONS'
5062 include 'COMMON.GEO'
5063 include 'COMMON.LOCAL'
5064 include 'COMMON.IOUNITS'
5065 common /sccalc/ time11,time12,time112,theti,it,nlobit
5066 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5067 double precision contr(maxlob,-1:1)
5069 c write (iout,*) 'it=',it,' nlobit=',nlobit
5073 if (mixed) ddersc(j)=0.0d0
5077 C Because of periodicity of the dependence of the SC energy in omega we have
5078 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5079 C To avoid underflows, first compute & store the exponents.
5087 z(k)=x(k)-censc(k,j,it)
5092 Axk=Axk+gaussc(l,k,j,it)*z(l)
5098 expfac=expfac+Ax(k,j,iii)*z(k)
5106 C As in the case of ebend, we want to avoid underflows in exponentiation and
5107 C subsequent NaNs and INFs in energy calculation.
5108 C Find the largest exponent
5112 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5116 cd print *,'it=',it,' emin=',emin
5118 C Compute the contribution to SC energy and derivatives
5123 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5124 if(adexp.ne.adexp) adexp=1.0
5127 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5129 cd print *,'j=',j,' expfac=',expfac
5130 escloc_i=escloc_i+expfac
5132 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5136 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5137 & +gaussc(k,2,j,it))*expfac
5144 dersc(1)=dersc(1)/cos(theti)**2
5145 ddersc(1)=ddersc(1)/cos(theti)**2
5148 escloci=-(dlog(escloc_i)-emin)
5150 dersc(j)=dersc(j)/escloc_i
5154 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5159 C------------------------------------------------------------------------------
5160 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5161 implicit real*8 (a-h,o-z)
5162 include 'DIMENSIONS'
5163 include 'COMMON.GEO'
5164 include 'COMMON.LOCAL'
5165 include 'COMMON.IOUNITS'
5166 common /sccalc/ time11,time12,time112,theti,it,nlobit
5167 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5168 double precision contr(maxlob)
5179 z(k)=x(k)-censc(k,j,it)
5185 Axk=Axk+gaussc(l,k,j,it)*z(l)
5191 expfac=expfac+Ax(k,j)*z(k)
5196 C As in the case of ebend, we want to avoid underflows in exponentiation and
5197 C subsequent NaNs and INFs in energy calculation.
5198 C Find the largest exponent
5201 if (emin.gt.contr(j)) emin=contr(j)
5205 C Compute the contribution to SC energy and derivatives
5209 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5210 escloc_i=escloc_i+expfac
5212 dersc(k)=dersc(k)+Ax(k,j)*expfac
5214 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5215 & +gaussc(1,2,j,it))*expfac
5219 dersc(1)=dersc(1)/cos(theti)**2
5220 dersc12=dersc12/cos(theti)**2
5221 escloci=-(dlog(escloc_i)-emin)
5223 dersc(j)=dersc(j)/escloc_i
5225 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5229 c----------------------------------------------------------------------------------
5230 subroutine esc(escloc)
5231 C Calculate the local energy of a side chain and its derivatives in the
5232 C corresponding virtual-bond valence angles THETA and the spherical angles
5233 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5234 C added by Urszula Kozlowska. 07/11/2007
5236 implicit real*8 (a-h,o-z)
5237 include 'DIMENSIONS'
5238 include 'COMMON.GEO'
5239 include 'COMMON.LOCAL'
5240 include 'COMMON.VAR'
5241 include 'COMMON.SCROT'
5242 include 'COMMON.INTERACT'
5243 include 'COMMON.DERIV'
5244 include 'COMMON.CHAIN'
5245 include 'COMMON.IOUNITS'
5246 include 'COMMON.NAMES'
5247 include 'COMMON.FFIELD'
5248 include 'COMMON.CONTROL'
5249 include 'COMMON.VECTORS'
5250 double precision x_prime(3),y_prime(3),z_prime(3)
5251 & , sumene,dsc_i,dp2_i,x(65),
5252 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5253 & de_dxx,de_dyy,de_dzz,de_dt
5254 double precision s1_t,s1_6_t,s2_t,s2_6_t
5256 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5257 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5258 & dt_dCi(3),dt_dCi1(3)
5259 common /sccalc/ time11,time12,time112,theti,it,nlobit
5262 do i=loc_start,loc_end
5263 costtab(i+1) =dcos(theta(i+1))
5264 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5265 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5266 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5267 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5268 cosfac=dsqrt(cosfac2)
5269 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5270 sinfac=dsqrt(sinfac2)
5272 if (it.eq.10) goto 1
5274 C Compute the axes of tghe local cartesian coordinates system; store in
5275 c x_prime, y_prime and z_prime
5282 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5283 C & dc_norm(3,i+nres)
5285 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5286 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5289 z_prime(j) = -uz(j,i-1)
5292 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5293 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5294 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5295 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5296 c & " xy",scalar(x_prime(1),y_prime(1)),
5297 c & " xz",scalar(x_prime(1),z_prime(1)),
5298 c & " yy",scalar(y_prime(1),y_prime(1)),
5299 c & " yz",scalar(y_prime(1),z_prime(1)),
5300 c & " zz",scalar(z_prime(1),z_prime(1))
5302 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5303 C to local coordinate system. Store in xx, yy, zz.
5309 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5310 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5311 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5318 C Compute the energy of the ith side cbain
5320 c write (2,*) "xx",xx," yy",yy," zz",zz
5323 x(j) = sc_parmin(j,it)
5326 Cc diagnostics - remove later
5328 yy1 = dsin(alph(2))*dcos(omeg(2))
5329 zz1 = -dsin(alph(2))*dsin(omeg(2))
5330 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5331 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5333 C," --- ", xx_w,yy_w,zz_w
5336 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5337 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5339 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5340 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5342 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5343 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5344 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5345 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5346 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5348 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5349 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5350 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5351 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5352 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5354 dsc_i = 0.743d0+x(61)
5356 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5357 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5358 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5359 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5360 s1=(1+x(63))/(0.1d0 + dscp1)
5361 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5362 s2=(1+x(65))/(0.1d0 + dscp2)
5363 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5364 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5365 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5366 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5368 c & dscp1,dscp2,sumene
5369 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5370 escloc = escloc + sumene
5371 c write (2,*) "i",i," escloc",sumene,escloc
5374 C This section to check the numerical derivatives of the energy of ith side
5375 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5376 C #define DEBUG in the code to turn it on.
5378 write (2,*) "sumene =",sumene
5382 write (2,*) xx,yy,zz
5383 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5384 de_dxx_num=(sumenep-sumene)/aincr
5386 write (2,*) "xx+ sumene from enesc=",sumenep
5389 write (2,*) xx,yy,zz
5390 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5391 de_dyy_num=(sumenep-sumene)/aincr
5393 write (2,*) "yy+ sumene from enesc=",sumenep
5396 write (2,*) xx,yy,zz
5397 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5398 de_dzz_num=(sumenep-sumene)/aincr
5400 write (2,*) "zz+ sumene from enesc=",sumenep
5401 costsave=cost2tab(i+1)
5402 sintsave=sint2tab(i+1)
5403 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5404 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5405 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5406 de_dt_num=(sumenep-sumene)/aincr
5407 write (2,*) " t+ sumene from enesc=",sumenep
5408 cost2tab(i+1)=costsave
5409 sint2tab(i+1)=sintsave
5410 C End of diagnostics section.
5413 C Compute the gradient of esc
5415 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5416 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5417 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5418 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5419 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5420 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5421 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5422 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5423 pom1=(sumene3*sint2tab(i+1)+sumene1)
5424 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5425 pom2=(sumene4*cost2tab(i+1)+sumene2)
5426 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5427 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5428 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5429 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5431 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5432 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5433 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5435 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5436 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5437 & +(pom1+pom2)*pom_dx
5439 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5442 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5443 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5444 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5446 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5447 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5448 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5449 & +x(59)*zz**2 +x(60)*xx*zz
5450 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5451 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5452 & +(pom1-pom2)*pom_dy
5454 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5457 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5458 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5459 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5460 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5461 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5462 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5463 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5464 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5466 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5469 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5470 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5471 & +pom1*pom_dt1+pom2*pom_dt2
5473 write(2,*), "de_dt = ", de_dt,de_dt_num
5477 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5478 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5479 cosfac2xx=cosfac2*xx
5480 sinfac2yy=sinfac2*yy
5482 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5484 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5486 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5487 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5488 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5489 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5490 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5491 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5492 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5493 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5494 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5495 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5499 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5500 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5503 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5504 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5505 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5507 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5508 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5512 dXX_Ctab(k,i)=dXX_Ci(k)
5513 dXX_C1tab(k,i)=dXX_Ci1(k)
5514 dYY_Ctab(k,i)=dYY_Ci(k)
5515 dYY_C1tab(k,i)=dYY_Ci1(k)
5516 dZZ_Ctab(k,i)=dZZ_Ci(k)
5517 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5518 dXX_XYZtab(k,i)=dXX_XYZ(k)
5519 dYY_XYZtab(k,i)=dYY_XYZ(k)
5520 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5524 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5525 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5526 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5527 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5528 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5530 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5531 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5532 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5533 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5534 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5535 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5536 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5537 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5539 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5540 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5542 C to check gradient call subroutine check_grad
5548 c------------------------------------------------------------------------------
5549 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5551 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5552 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5553 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5554 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5556 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5557 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5559 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5560 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5561 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5562 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5563 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5565 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5566 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5567 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5568 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5569 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5571 dsc_i = 0.743d0+x(61)
5573 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5574 & *(xx*cost2+yy*sint2))
5575 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5576 & *(xx*cost2-yy*sint2))
5577 s1=(1+x(63))/(0.1d0 + dscp1)
5578 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5579 s2=(1+x(65))/(0.1d0 + dscp2)
5580 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5581 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5582 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5587 c------------------------------------------------------------------------------
5588 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5590 C This procedure calculates two-body contact function g(rij) and its derivative:
5593 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5596 C where x=(rij-r0ij)/delta
5598 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5601 double precision rij,r0ij,eps0ij,fcont,fprimcont
5602 double precision x,x2,x4,delta
5606 if (x.lt.-1.0D0) then
5609 else if (x.le.1.0D0) then
5612 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5613 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5620 c------------------------------------------------------------------------------
5621 subroutine splinthet(theti,delta,ss,ssder)
5622 implicit real*8 (a-h,o-z)
5623 include 'DIMENSIONS'
5624 include 'COMMON.VAR'
5625 include 'COMMON.GEO'
5628 if (theti.gt.pipol) then
5629 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5631 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5636 c------------------------------------------------------------------------------
5637 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5639 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5640 double precision ksi,ksi2,ksi3,a1,a2,a3
5641 a1=fprim0*delta/(f1-f0)
5647 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5648 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5651 c------------------------------------------------------------------------------
5652 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5654 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5655 double precision ksi,ksi2,ksi3,a1,a2,a3
5660 a2=3*(f1x-f0x)-2*fprim0x*delta
5661 a3=fprim0x*delta-2*(f1x-f0x)
5662 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5665 C-----------------------------------------------------------------------------
5667 C-----------------------------------------------------------------------------
5668 subroutine etor(etors,edihcnstr)
5669 implicit real*8 (a-h,o-z)
5670 include 'DIMENSIONS'
5671 include 'COMMON.VAR'
5672 include 'COMMON.GEO'
5673 include 'COMMON.LOCAL'
5674 include 'COMMON.TORSION'
5675 include 'COMMON.INTERACT'
5676 include 'COMMON.DERIV'
5677 include 'COMMON.CHAIN'
5678 include 'COMMON.NAMES'
5679 include 'COMMON.IOUNITS'
5680 include 'COMMON.FFIELD'
5681 include 'COMMON.TORCNSTR'
5682 include 'COMMON.CONTROL'
5684 C Set lprn=.true. for debugging
5688 do i=iphi_start,iphi_end
5690 itori=itortyp(itype(i-2))
5691 itori1=itortyp(itype(i-1))
5694 C Proline-Proline pair is a special case...
5695 if (itori.eq.3 .and. itori1.eq.3) then
5696 if (phii.gt.-dwapi3) then
5698 fac=1.0D0/(1.0D0-cosphi)
5699 etorsi=v1(1,3,3)*fac
5700 etorsi=etorsi+etorsi
5701 etors=etors+etorsi-v1(1,3,3)
5702 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5703 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5706 v1ij=v1(j+1,itori,itori1)
5707 v2ij=v2(j+1,itori,itori1)
5710 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5711 if (energy_dec) etors_ii=etors_ii+
5712 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5713 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5717 v1ij=v1(j,itori,itori1)
5718 v2ij=v2(j,itori,itori1)
5721 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5722 if (energy_dec) etors_ii=etors_ii+
5723 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5724 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5727 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5730 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5731 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5732 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5733 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5734 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5736 ! 6/20/98 - dihedral angle constraints
5739 itori=idih_constr(i)
5742 if (difi.gt.drange(i)) then
5744 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5745 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5746 else if (difi.lt.-drange(i)) then
5748 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5749 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5751 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5752 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5754 ! write (iout,*) 'edihcnstr',edihcnstr
5757 c------------------------------------------------------------------------------
5758 subroutine etor_d(etors_d)
5762 c----------------------------------------------------------------------------
5764 subroutine etor(etors,edihcnstr)
5765 implicit real*8 (a-h,o-z)
5766 include 'DIMENSIONS'
5767 include 'COMMON.VAR'
5768 include 'COMMON.GEO'
5769 include 'COMMON.LOCAL'
5770 include 'COMMON.TORSION'
5771 include 'COMMON.INTERACT'
5772 include 'COMMON.DERIV'
5773 include 'COMMON.CHAIN'
5774 include 'COMMON.NAMES'
5775 include 'COMMON.IOUNITS'
5776 include 'COMMON.FFIELD'
5777 include 'COMMON.TORCNSTR'
5778 include 'COMMON.CONTROL'
5780 C Set lprn=.true. for debugging
5784 do i=iphi_start,iphi_end
5786 itori=itortyp(itype(i-2))
5787 itori1=itortyp(itype(i-1))
5790 C Regular cosine and sine terms
5791 do j=1,nterm(itori,itori1)
5792 v1ij=v1(j,itori,itori1)
5793 v2ij=v2(j,itori,itori1)
5796 etors=etors+v1ij*cosphi+v2ij*sinphi
5797 if (energy_dec) etors_ii=etors_ii+
5798 & v1ij*cosphi+v2ij*sinphi
5799 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5803 C E = SUM ----------------------------------- - v1
5804 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5806 cosphi=dcos(0.5d0*phii)
5807 sinphi=dsin(0.5d0*phii)
5808 do j=1,nlor(itori,itori1)
5809 vl1ij=vlor1(j,itori,itori1)
5810 vl2ij=vlor2(j,itori,itori1)
5811 vl3ij=vlor3(j,itori,itori1)
5812 pom=vl2ij*cosphi+vl3ij*sinphi
5813 pom1=1.0d0/(pom*pom+1.0d0)
5814 etors=etors+vl1ij*pom1
5815 if (energy_dec) etors_ii=etors_ii+
5818 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5820 C Subtract the constant term
5821 etors=etors-v0(itori,itori1)
5822 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5823 & 'etor',i,etors_ii-v0(itori,itori1)
5825 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5826 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5827 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5828 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5829 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5831 ! 6/20/98 - dihedral angle constraints
5833 c do i=1,ndih_constr
5834 do i=idihconstr_start,idihconstr_end
5835 itori=idih_constr(i)
5837 difi=pinorm(phii-phi0(i))
5838 if (difi.gt.drange(i)) then
5840 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5841 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5842 else if (difi.lt.-drange(i)) then
5844 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5845 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5849 c write (iout,*) "gloci", gloc(i-3,icg)
5850 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5851 cd & rad2deg*phi0(i), rad2deg*drange(i),
5852 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5854 cd write (iout,*) 'edihcnstr',edihcnstr
5857 c----------------------------------------------------------------------------
5858 subroutine etor_d(etors_d)
5859 C 6/23/01 Compute double torsional energy
5860 implicit real*8 (a-h,o-z)
5861 include 'DIMENSIONS'
5862 include 'COMMON.VAR'
5863 include 'COMMON.GEO'
5864 include 'COMMON.LOCAL'
5865 include 'COMMON.TORSION'
5866 include 'COMMON.INTERACT'
5867 include 'COMMON.DERIV'
5868 include 'COMMON.CHAIN'
5869 include 'COMMON.NAMES'
5870 include 'COMMON.IOUNITS'
5871 include 'COMMON.FFIELD'
5872 include 'COMMON.TORCNSTR'
5874 C Set lprn=.true. for debugging
5878 do i=iphid_start,iphid_end
5879 itori=itortyp(itype(i-2))
5880 itori1=itortyp(itype(i-1))
5881 itori2=itortyp(itype(i))
5886 do j=1,ntermd_1(itori,itori1,itori2)
5887 v1cij=v1c(1,j,itori,itori1,itori2)
5888 v1sij=v1s(1,j,itori,itori1,itori2)
5889 v2cij=v1c(2,j,itori,itori1,itori2)
5890 v2sij=v1s(2,j,itori,itori1,itori2)
5891 cosphi1=dcos(j*phii)
5892 sinphi1=dsin(j*phii)
5893 cosphi2=dcos(j*phii1)
5894 sinphi2=dsin(j*phii1)
5895 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5896 & v2cij*cosphi2+v2sij*sinphi2
5897 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5898 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5900 do k=2,ntermd_2(itori,itori1,itori2)
5902 v1cdij = v2c(k,l,itori,itori1,itori2)
5903 v2cdij = v2c(l,k,itori,itori1,itori2)
5904 v1sdij = v2s(k,l,itori,itori1,itori2)
5905 v2sdij = v2s(l,k,itori,itori1,itori2)
5906 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5907 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5908 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5909 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5910 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5911 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5912 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5913 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5914 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5915 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5918 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5919 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5920 c write (iout,*) "gloci", gloc(i-3,icg)
5925 c------------------------------------------------------------------------------
5926 subroutine eback_sc_corr(esccor)
5927 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5928 c conformational states; temporarily implemented as differences
5929 c between UNRES torsional potentials (dependent on three types of
5930 c residues) and the torsional potentials dependent on all 20 types
5931 c of residues computed from AM1 energy surfaces of terminally-blocked
5932 c amino-acid residues.
5933 implicit real*8 (a-h,o-z)
5934 include 'DIMENSIONS'
5935 include 'COMMON.VAR'
5936 include 'COMMON.GEO'
5937 include 'COMMON.LOCAL'
5938 include 'COMMON.TORSION'
5939 include 'COMMON.SCCOR'
5940 include 'COMMON.INTERACT'
5941 include 'COMMON.DERIV'
5942 include 'COMMON.CHAIN'
5943 include 'COMMON.NAMES'
5944 include 'COMMON.IOUNITS'
5945 include 'COMMON.FFIELD'
5946 include 'COMMON.CONTROL'
5948 C Set lprn=.true. for debugging
5951 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5953 do i=itau_start,itau_end
5955 isccori=isccortyp(itype(i-2))
5956 isccori1=isccortyp(itype(i-1))
5958 cccc Added 9 May 2012
5959 cc Tauangle is torsional engle depending on the value of first digit
5960 c(see comment below)
5961 cc Omicron is flat angle depending on the value of first digit
5962 c(see comment below)
5965 do intertyp=1,3 !intertyp
5966 cc Added 09 May 2012 (Adasko)
5967 cc Intertyp means interaction type of backbone mainchain correlation:
5968 c 1 = SC...Ca...Ca...Ca
5969 c 2 = Ca...Ca...Ca...SC
5970 c 3 = SC...Ca...Ca...SCi
5972 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5973 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
5974 & (itype(i-1).eq.21)))
5975 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5976 & .or.(itype(i-2).eq.21)))
5977 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5978 & (itype(i-1).eq.21)))) cycle
5979 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
5980 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
5982 do j=1,nterm_sccor(isccori,isccori1)
5983 v1ij=v1sccor(j,intertyp,isccori,isccori1)
5984 v2ij=v2sccor(j,intertyp,isccori,isccori1)
5985 cosphi=dcos(j*tauangle(intertyp,i))
5986 sinphi=dsin(j*tauangle(intertyp,i))
5987 esccor=esccor+v1ij*cosphi+v2ij*sinphi
5988 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5990 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
5991 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
5992 c &gloc_sc(intertyp,i-3,icg)
5994 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5995 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5996 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
5997 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
5998 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6002 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6006 c----------------------------------------------------------------------------
6007 subroutine multibody(ecorr)
6008 C This subroutine calculates multi-body contributions to energy following
6009 C the idea of Skolnick et al. If side chains I and J make a contact and
6010 C at the same time side chains I+1 and J+1 make a contact, an extra
6011 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6012 implicit real*8 (a-h,o-z)
6013 include 'DIMENSIONS'
6014 include 'COMMON.IOUNITS'
6015 include 'COMMON.DERIV'
6016 include 'COMMON.INTERACT'
6017 include 'COMMON.CONTACTS'
6018 double precision gx(3),gx1(3)
6021 C Set lprn=.true. for debugging
6025 write (iout,'(a)') 'Contact function values:'
6027 write (iout,'(i2,20(1x,i2,f10.5))')
6028 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6043 num_conti=num_cont(i)
6044 num_conti1=num_cont(i1)
6049 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6050 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6051 cd & ' ishift=',ishift
6052 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6053 C The system gains extra energy.
6054 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6055 endif ! j1==j+-ishift
6064 c------------------------------------------------------------------------------
6065 double precision function esccorr(i,j,k,l,jj,kk)
6066 implicit real*8 (a-h,o-z)
6067 include 'DIMENSIONS'
6068 include 'COMMON.IOUNITS'
6069 include 'COMMON.DERIV'
6070 include 'COMMON.INTERACT'
6071 include 'COMMON.CONTACTS'
6072 double precision gx(3),gx1(3)
6077 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6078 C Calculate the multi-body contribution to energy.
6079 C Calculate multi-body contributions to the gradient.
6080 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6081 cd & k,l,(gacont(m,kk,k),m=1,3)
6083 gx(m) =ekl*gacont(m,jj,i)
6084 gx1(m)=eij*gacont(m,kk,k)
6085 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6086 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6087 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6088 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6092 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6097 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6103 c------------------------------------------------------------------------------
6104 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6105 C This subroutine calculates multi-body contributions to hydrogen-bonding
6106 implicit real*8 (a-h,o-z)
6107 include 'DIMENSIONS'
6108 include 'COMMON.IOUNITS'
6111 parameter (max_cont=maxconts)
6112 parameter (max_dim=26)
6113 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6114 double precision zapas(max_dim,maxconts,max_fg_procs),
6115 & zapas_recv(max_dim,maxconts,max_fg_procs)
6116 common /przechowalnia/ zapas
6117 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6118 & status_array(MPI_STATUS_SIZE,maxconts*2)
6120 include 'COMMON.SETUP'
6121 include 'COMMON.FFIELD'
6122 include 'COMMON.DERIV'
6123 include 'COMMON.INTERACT'
6124 include 'COMMON.CONTACTS'
6125 include 'COMMON.CONTROL'
6126 include 'COMMON.LOCAL'
6127 double precision gx(3),gx1(3),time00
6130 C Set lprn=.true. for debugging
6135 if (nfgtasks.le.1) goto 30
6137 write (iout,'(a)') 'Contact function values before RECEIVE:'
6139 write (iout,'(2i3,50(1x,i2,f5.2))')
6140 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6141 & j=1,num_cont_hb(i))
6145 do i=1,ntask_cont_from
6148 do i=1,ntask_cont_to
6151 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6153 C Make the list of contacts to send to send to other procesors
6154 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6156 do i=iturn3_start,iturn3_end
6157 c write (iout,*) "make contact list turn3",i," num_cont",
6159 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6161 do i=iturn4_start,iturn4_end
6162 c write (iout,*) "make contact list turn4",i," num_cont",
6164 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6168 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6170 do j=1,num_cont_hb(i)
6173 iproc=iint_sent_local(k,jjc,ii)
6174 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6175 if (iproc.gt.0) then
6176 ncont_sent(iproc)=ncont_sent(iproc)+1
6177 nn=ncont_sent(iproc)
6179 zapas(2,nn,iproc)=jjc
6180 zapas(3,nn,iproc)=facont_hb(j,i)
6181 zapas(4,nn,iproc)=ees0p(j,i)
6182 zapas(5,nn,iproc)=ees0m(j,i)
6183 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6184 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6185 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6186 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6187 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6188 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6189 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6190 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6191 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6192 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6193 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6194 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6195 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6196 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6197 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6198 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6199 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6200 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6201 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6202 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6203 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6210 & "Numbers of contacts to be sent to other processors",
6211 & (ncont_sent(i),i=1,ntask_cont_to)
6212 write (iout,*) "Contacts sent"
6213 do ii=1,ntask_cont_to
6215 iproc=itask_cont_to(ii)
6216 write (iout,*) nn," contacts to processor",iproc,
6217 & " of CONT_TO_COMM group"
6219 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6227 CorrelID1=nfgtasks+fg_rank+1
6229 C Receive the numbers of needed contacts from other processors
6230 do ii=1,ntask_cont_from
6231 iproc=itask_cont_from(ii)
6233 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6234 & FG_COMM,req(ireq),IERR)
6236 c write (iout,*) "IRECV ended"
6238 C Send the number of contacts needed by other processors
6239 do ii=1,ntask_cont_to
6240 iproc=itask_cont_to(ii)
6242 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6243 & FG_COMM,req(ireq),IERR)
6245 c write (iout,*) "ISEND ended"
6246 c write (iout,*) "number of requests (nn)",ireq
6249 & call MPI_Waitall(ireq,req,status_array,ierr)
6251 c & "Numbers of contacts to be received from other processors",
6252 c & (ncont_recv(i),i=1,ntask_cont_from)
6256 do ii=1,ntask_cont_from
6257 iproc=itask_cont_from(ii)
6259 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6260 c & " of CONT_TO_COMM group"
6264 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6265 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6266 c write (iout,*) "ireq,req",ireq,req(ireq)
6269 C Send the contacts to processors that need them
6270 do ii=1,ntask_cont_to
6271 iproc=itask_cont_to(ii)
6273 c write (iout,*) nn," contacts to processor",iproc,
6274 c & " of CONT_TO_COMM group"
6277 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6278 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6279 c write (iout,*) "ireq,req",ireq,req(ireq)
6281 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6285 c write (iout,*) "number of requests (contacts)",ireq
6286 c write (iout,*) "req",(req(i),i=1,4)
6289 & call MPI_Waitall(ireq,req,status_array,ierr)
6290 do iii=1,ntask_cont_from
6291 iproc=itask_cont_from(iii)
6294 write (iout,*) "Received",nn," contacts from processor",iproc,
6295 & " of CONT_FROM_COMM group"
6298 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6303 ii=zapas_recv(1,i,iii)
6304 c Flag the received contacts to prevent double-counting
6305 jj=-zapas_recv(2,i,iii)
6306 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6308 nnn=num_cont_hb(ii)+1
6311 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6312 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6313 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6314 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6315 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6316 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6317 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6318 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6319 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6320 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6321 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6322 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6323 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6324 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6325 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6326 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6327 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6328 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6329 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6330 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6331 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6332 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6333 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6334 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6339 write (iout,'(a)') 'Contact function values after receive:'
6341 write (iout,'(2i3,50(1x,i3,f5.2))')
6342 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6343 & j=1,num_cont_hb(i))
6350 write (iout,'(a)') 'Contact function values:'
6352 write (iout,'(2i3,50(1x,i3,f5.2))')
6353 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6354 & j=1,num_cont_hb(i))
6358 C Remove the loop below after debugging !!!
6365 C Calculate the local-electrostatic correlation terms
6366 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6368 num_conti=num_cont_hb(i)
6369 num_conti1=num_cont_hb(i+1)
6376 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6377 c & ' jj=',jj,' kk=',kk
6378 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6379 & .or. j.lt.0 .and. j1.gt.0) .and.
6380 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6381 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6382 C The system gains extra energy.
6383 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6384 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6385 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6387 else if (j1.eq.j) then
6388 C Contacts I-J and I-(J+1) occur simultaneously.
6389 C The system loses extra energy.
6390 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6395 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6396 c & ' jj=',jj,' kk=',kk
6398 C Contacts I-J and (I+1)-J occur simultaneously.
6399 C The system loses extra energy.
6400 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6407 c------------------------------------------------------------------------------
6408 subroutine add_hb_contact(ii,jj,itask)
6409 implicit real*8 (a-h,o-z)
6410 include "DIMENSIONS"
6411 include "COMMON.IOUNITS"
6414 parameter (max_cont=maxconts)
6415 parameter (max_dim=26)
6416 include "COMMON.CONTACTS"
6417 double precision zapas(max_dim,maxconts,max_fg_procs),
6418 & zapas_recv(max_dim,maxconts,max_fg_procs)
6419 common /przechowalnia/ zapas
6420 integer i,j,ii,jj,iproc,itask(4),nn
6421 c write (iout,*) "itask",itask
6424 if (iproc.gt.0) then
6425 do j=1,num_cont_hb(ii)
6427 c write (iout,*) "i",ii," j",jj," jjc",jjc
6429 ncont_sent(iproc)=ncont_sent(iproc)+1
6430 nn=ncont_sent(iproc)
6431 zapas(1,nn,iproc)=ii
6432 zapas(2,nn,iproc)=jjc
6433 zapas(3,nn,iproc)=facont_hb(j,ii)
6434 zapas(4,nn,iproc)=ees0p(j,ii)
6435 zapas(5,nn,iproc)=ees0m(j,ii)
6436 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6437 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6438 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6439 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6440 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6441 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6442 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6443 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6444 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6445 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6446 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6447 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6448 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6449 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6450 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6451 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6452 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6453 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6454 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6455 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6456 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6464 c------------------------------------------------------------------------------
6465 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6467 C This subroutine calculates multi-body contributions to hydrogen-bonding
6468 implicit real*8 (a-h,o-z)
6469 include 'DIMENSIONS'
6470 include 'COMMON.IOUNITS'
6473 parameter (max_cont=maxconts)
6474 parameter (max_dim=70)
6475 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6476 double precision zapas(max_dim,maxconts,max_fg_procs),
6477 & zapas_recv(max_dim,maxconts,max_fg_procs)
6478 common /przechowalnia/ zapas
6479 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6480 & status_array(MPI_STATUS_SIZE,maxconts*2)
6482 include 'COMMON.SETUP'
6483 include 'COMMON.FFIELD'
6484 include 'COMMON.DERIV'
6485 include 'COMMON.LOCAL'
6486 include 'COMMON.INTERACT'
6487 include 'COMMON.CONTACTS'
6488 include 'COMMON.CHAIN'
6489 include 'COMMON.CONTROL'
6490 double precision gx(3),gx1(3)
6491 integer num_cont_hb_old(maxres)
6493 double precision eello4,eello5,eelo6,eello_turn6
6494 external eello4,eello5,eello6,eello_turn6
6495 C Set lprn=.true. for debugging
6500 num_cont_hb_old(i)=num_cont_hb(i)
6504 if (nfgtasks.le.1) goto 30
6506 write (iout,'(a)') 'Contact function values before RECEIVE:'
6508 write (iout,'(2i3,50(1x,i2,f5.2))')
6509 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6510 & j=1,num_cont_hb(i))
6514 do i=1,ntask_cont_from
6517 do i=1,ntask_cont_to
6520 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6522 C Make the list of contacts to send to send to other procesors
6523 do i=iturn3_start,iturn3_end
6524 c write (iout,*) "make contact list turn3",i," num_cont",
6526 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6528 do i=iturn4_start,iturn4_end
6529 c write (iout,*) "make contact list turn4",i," num_cont",
6531 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6535 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6537 do j=1,num_cont_hb(i)
6540 iproc=iint_sent_local(k,jjc,ii)
6541 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6542 if (iproc.ne.0) then
6543 ncont_sent(iproc)=ncont_sent(iproc)+1
6544 nn=ncont_sent(iproc)
6546 zapas(2,nn,iproc)=jjc
6547 zapas(3,nn,iproc)=d_cont(j,i)
6551 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6556 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6564 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6575 & "Numbers of contacts to be sent to other processors",
6576 & (ncont_sent(i),i=1,ntask_cont_to)
6577 write (iout,*) "Contacts sent"
6578 do ii=1,ntask_cont_to
6580 iproc=itask_cont_to(ii)
6581 write (iout,*) nn," contacts to processor",iproc,
6582 & " of CONT_TO_COMM group"
6584 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6592 CorrelID1=nfgtasks+fg_rank+1
6594 C Receive the numbers of needed contacts from other processors
6595 do ii=1,ntask_cont_from
6596 iproc=itask_cont_from(ii)
6598 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6599 & FG_COMM,req(ireq),IERR)
6601 c write (iout,*) "IRECV ended"
6603 C Send the number of contacts needed by other processors
6604 do ii=1,ntask_cont_to
6605 iproc=itask_cont_to(ii)
6607 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6608 & FG_COMM,req(ireq),IERR)
6610 c write (iout,*) "ISEND ended"
6611 c write (iout,*) "number of requests (nn)",ireq
6614 & call MPI_Waitall(ireq,req,status_array,ierr)
6616 c & "Numbers of contacts to be received from other processors",
6617 c & (ncont_recv(i),i=1,ntask_cont_from)
6621 do ii=1,ntask_cont_from
6622 iproc=itask_cont_from(ii)
6624 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6625 c & " of CONT_TO_COMM group"
6629 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6630 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6631 c write (iout,*) "ireq,req",ireq,req(ireq)
6634 C Send the contacts to processors that need them
6635 do ii=1,ntask_cont_to
6636 iproc=itask_cont_to(ii)
6638 c write (iout,*) nn," contacts to processor",iproc,
6639 c & " of CONT_TO_COMM group"
6642 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6643 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6644 c write (iout,*) "ireq,req",ireq,req(ireq)
6646 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6650 c write (iout,*) "number of requests (contacts)",ireq
6651 c write (iout,*) "req",(req(i),i=1,4)
6654 & call MPI_Waitall(ireq,req,status_array,ierr)
6655 do iii=1,ntask_cont_from
6656 iproc=itask_cont_from(iii)
6659 write (iout,*) "Received",nn," contacts from processor",iproc,
6660 & " of CONT_FROM_COMM group"
6663 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6668 ii=zapas_recv(1,i,iii)
6669 c Flag the received contacts to prevent double-counting
6670 jj=-zapas_recv(2,i,iii)
6671 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6673 nnn=num_cont_hb(ii)+1
6676 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6680 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6685 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6693 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6702 write (iout,'(a)') 'Contact function values after receive:'
6704 write (iout,'(2i3,50(1x,i3,5f6.3))')
6705 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6706 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6713 write (iout,'(a)') 'Contact function values:'
6715 write (iout,'(2i3,50(1x,i2,5f6.3))')
6716 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6717 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6723 C Remove the loop below after debugging !!!
6730 C Calculate the dipole-dipole interaction energies
6731 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6732 do i=iatel_s,iatel_e+1
6733 num_conti=num_cont_hb(i)
6742 C Calculate the local-electrostatic correlation terms
6743 c write (iout,*) "gradcorr5 in eello5 before loop"
6745 c write (iout,'(i5,3f10.5)')
6746 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6748 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6749 c write (iout,*) "corr loop i",i
6751 num_conti=num_cont_hb(i)
6752 num_conti1=num_cont_hb(i+1)
6759 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6760 c & ' jj=',jj,' kk=',kk
6761 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6762 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6763 & .or. j.lt.0 .and. j1.gt.0) .and.
6764 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6765 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6766 C The system gains extra energy.
6768 sqd1=dsqrt(d_cont(jj,i))
6769 sqd2=dsqrt(d_cont(kk,i1))
6770 sred_geom = sqd1*sqd2
6771 IF (sred_geom.lt.cutoff_corr) THEN
6772 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6774 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6775 cd & ' jj=',jj,' kk=',kk
6776 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6777 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6779 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6780 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6783 cd write (iout,*) 'sred_geom=',sred_geom,
6784 cd & ' ekont=',ekont,' fprim=',fprimcont,
6785 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6786 cd write (iout,*) "g_contij",g_contij
6787 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6788 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6789 call calc_eello(i,jp,i+1,jp1,jj,kk)
6790 if (wcorr4.gt.0.0d0)
6791 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6792 if (energy_dec.and.wcorr4.gt.0.0d0)
6793 1 write (iout,'(a6,4i5,0pf7.3)')
6794 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6795 c write (iout,*) "gradcorr5 before eello5"
6797 c write (iout,'(i5,3f10.5)')
6798 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6800 if (wcorr5.gt.0.0d0)
6801 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6802 c write (iout,*) "gradcorr5 after eello5"
6804 c write (iout,'(i5,3f10.5)')
6805 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6807 if (energy_dec.and.wcorr5.gt.0.0d0)
6808 1 write (iout,'(a6,4i5,0pf7.3)')
6809 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6810 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6811 cd write(2,*)'ijkl',i,jp,i+1,jp1
6812 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6813 & .or. wturn6.eq.0.0d0))then
6814 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6815 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6816 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6817 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6818 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6819 cd & 'ecorr6=',ecorr6
6820 cd write (iout,'(4e15.5)') sred_geom,
6821 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6822 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6823 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6824 else if (wturn6.gt.0.0d0
6825 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6826 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6827 eturn6=eturn6+eello_turn6(i,jj,kk)
6828 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6829 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6830 cd write (2,*) 'multibody_eello:eturn6',eturn6
6839 num_cont_hb(i)=num_cont_hb_old(i)
6841 c write (iout,*) "gradcorr5 in eello5"
6843 c write (iout,'(i5,3f10.5)')
6844 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6848 c------------------------------------------------------------------------------
6849 subroutine add_hb_contact_eello(ii,jj,itask)
6850 implicit real*8 (a-h,o-z)
6851 include "DIMENSIONS"
6852 include "COMMON.IOUNITS"
6855 parameter (max_cont=maxconts)
6856 parameter (max_dim=70)
6857 include "COMMON.CONTACTS"
6858 double precision zapas(max_dim,maxconts,max_fg_procs),
6859 & zapas_recv(max_dim,maxconts,max_fg_procs)
6860 common /przechowalnia/ zapas
6861 integer i,j,ii,jj,iproc,itask(4),nn
6862 c write (iout,*) "itask",itask
6865 if (iproc.gt.0) then
6866 do j=1,num_cont_hb(ii)
6868 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6870 ncont_sent(iproc)=ncont_sent(iproc)+1
6871 nn=ncont_sent(iproc)
6872 zapas(1,nn,iproc)=ii
6873 zapas(2,nn,iproc)=jjc
6874 zapas(3,nn,iproc)=d_cont(j,ii)
6878 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6883 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6891 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6903 c------------------------------------------------------------------------------
6904 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6905 implicit real*8 (a-h,o-z)
6906 include 'DIMENSIONS'
6907 include 'COMMON.IOUNITS'
6908 include 'COMMON.DERIV'
6909 include 'COMMON.INTERACT'
6910 include 'COMMON.CONTACTS'
6911 double precision gx(3),gx1(3)
6921 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6922 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6923 C Following 4 lines for diagnostics.
6928 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6929 c & 'Contacts ',i,j,
6930 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6931 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6933 C Calculate the multi-body contribution to energy.
6934 c ecorr=ecorr+ekont*ees
6935 C Calculate multi-body contributions to the gradient.
6936 coeffpees0pij=coeffp*ees0pij
6937 coeffmees0mij=coeffm*ees0mij
6938 coeffpees0pkl=coeffp*ees0pkl
6939 coeffmees0mkl=coeffm*ees0mkl
6941 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6942 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6943 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6944 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6945 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6946 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6947 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6948 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6949 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6950 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6951 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6952 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6953 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6954 & coeffmees0mij*gacontm_hb2(ll,kk,k))
6955 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6956 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6957 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
6958 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6959 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6960 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6961 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6962 & coeffmees0mij*gacontm_hb3(ll,kk,k))
6963 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6964 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6965 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6970 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6971 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
6972 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6973 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6978 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6979 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
6980 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6981 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6984 c write (iout,*) "ehbcorr",ekont*ees
6989 C---------------------------------------------------------------------------
6990 subroutine dipole(i,j,jj)
6991 implicit real*8 (a-h,o-z)
6992 include 'DIMENSIONS'
6993 include 'COMMON.IOUNITS'
6994 include 'COMMON.CHAIN'
6995 include 'COMMON.FFIELD'
6996 include 'COMMON.DERIV'
6997 include 'COMMON.INTERACT'
6998 include 'COMMON.CONTACTS'
6999 include 'COMMON.TORSION'
7000 include 'COMMON.VAR'
7001 include 'COMMON.GEO'
7002 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7004 iti1 = itortyp(itype(i+1))
7005 if (j.lt.nres-1) then
7006 itj1 = itortyp(itype(j+1))
7011 dipi(iii,1)=Ub2(iii,i)
7012 dipderi(iii)=Ub2der(iii,i)
7013 dipi(iii,2)=b1(iii,iti1)
7014 dipj(iii,1)=Ub2(iii,j)
7015 dipderj(iii)=Ub2der(iii,j)
7016 dipj(iii,2)=b1(iii,itj1)
7020 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7023 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7030 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7034 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7039 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7040 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7042 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7044 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7046 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7051 C---------------------------------------------------------------------------
7052 subroutine calc_eello(i,j,k,l,jj,kk)
7054 C This subroutine computes matrices and vectors needed to calculate
7055 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7057 implicit real*8 (a-h,o-z)
7058 include 'DIMENSIONS'
7059 include 'COMMON.IOUNITS'
7060 include 'COMMON.CHAIN'
7061 include 'COMMON.DERIV'
7062 include 'COMMON.INTERACT'
7063 include 'COMMON.CONTACTS'
7064 include 'COMMON.TORSION'
7065 include 'COMMON.VAR'
7066 include 'COMMON.GEO'
7067 include 'COMMON.FFIELD'
7068 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7069 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7072 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7073 cd & ' jj=',jj,' kk=',kk
7074 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7075 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7076 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7079 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7080 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7083 call transpose2(aa1(1,1),aa1t(1,1))
7084 call transpose2(aa2(1,1),aa2t(1,1))
7087 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7088 & aa1tder(1,1,lll,kkk))
7089 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7090 & aa2tder(1,1,lll,kkk))
7094 C parallel orientation of the two CA-CA-CA frames.
7096 iti=itortyp(itype(i))
7100 itk1=itortyp(itype(k+1))
7101 itj=itortyp(itype(j))
7102 if (l.lt.nres-1) then
7103 itl1=itortyp(itype(l+1))
7107 C A1 kernel(j+1) A2T
7109 cd write (iout,'(3f10.5,5x,3f10.5)')
7110 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7112 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7113 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7114 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7115 C Following matrices are needed only for 6-th order cumulants
7116 IF (wcorr6.gt.0.0d0) THEN
7117 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7118 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7119 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7120 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7121 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7122 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7123 & ADtEAderx(1,1,1,1,1,1))
7125 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7126 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7127 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7128 & ADtEA1derx(1,1,1,1,1,1))
7130 C End 6-th order cumulants
7133 cd write (2,*) 'In calc_eello6'
7135 cd write (2,*) 'iii=',iii
7137 cd write (2,*) 'kkk=',kkk
7139 cd write (2,'(3(2f10.5),5x)')
7140 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7145 call transpose2(EUgder(1,1,k),auxmat(1,1))
7146 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7147 call transpose2(EUg(1,1,k),auxmat(1,1))
7148 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7149 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7153 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7154 & EAEAderx(1,1,lll,kkk,iii,1))
7158 C A1T kernel(i+1) A2
7159 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7160 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7161 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7162 C Following matrices are needed only for 6-th order cumulants
7163 IF (wcorr6.gt.0.0d0) THEN
7164 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7165 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7166 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7167 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7168 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7169 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7170 & ADtEAderx(1,1,1,1,1,2))
7171 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7172 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7173 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7174 & ADtEA1derx(1,1,1,1,1,2))
7176 C End 6-th order cumulants
7177 call transpose2(EUgder(1,1,l),auxmat(1,1))
7178 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7179 call transpose2(EUg(1,1,l),auxmat(1,1))
7180 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7181 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7185 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7186 & EAEAderx(1,1,lll,kkk,iii,2))
7191 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7192 C They are needed only when the fifth- or the sixth-order cumulants are
7194 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7195 call transpose2(AEA(1,1,1),auxmat(1,1))
7196 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7197 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7198 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7199 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7200 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7201 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7202 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7203 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7204 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7205 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7206 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7207 call transpose2(AEA(1,1,2),auxmat(1,1))
7208 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7209 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7210 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7211 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7212 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7213 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7214 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7215 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7216 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7217 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7218 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7219 C Calculate the Cartesian derivatives of the vectors.
7223 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7224 call matvec2(auxmat(1,1),b1(1,iti),
7225 & AEAb1derx(1,lll,kkk,iii,1,1))
7226 call matvec2(auxmat(1,1),Ub2(1,i),
7227 & AEAb2derx(1,lll,kkk,iii,1,1))
7228 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7229 & AEAb1derx(1,lll,kkk,iii,2,1))
7230 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7231 & AEAb2derx(1,lll,kkk,iii,2,1))
7232 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7233 call matvec2(auxmat(1,1),b1(1,itj),
7234 & AEAb1derx(1,lll,kkk,iii,1,2))
7235 call matvec2(auxmat(1,1),Ub2(1,j),
7236 & AEAb2derx(1,lll,kkk,iii,1,2))
7237 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7238 & AEAb1derx(1,lll,kkk,iii,2,2))
7239 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7240 & AEAb2derx(1,lll,kkk,iii,2,2))
7247 C Antiparallel orientation of the two CA-CA-CA frames.
7249 iti=itortyp(itype(i))
7253 itk1=itortyp(itype(k+1))
7254 itl=itortyp(itype(l))
7255 itj=itortyp(itype(j))
7256 if (j.lt.nres-1) then
7257 itj1=itortyp(itype(j+1))
7261 C A2 kernel(j-1)T A1T
7262 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7263 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7264 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7265 C Following matrices are needed only for 6-th order cumulants
7266 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7267 & j.eq.i+4 .and. l.eq.i+3)) THEN
7268 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7269 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7270 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7271 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7272 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7273 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7274 & ADtEAderx(1,1,1,1,1,1))
7275 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7276 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7277 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7278 & ADtEA1derx(1,1,1,1,1,1))
7280 C End 6-th order cumulants
7281 call transpose2(EUgder(1,1,k),auxmat(1,1))
7282 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7283 call transpose2(EUg(1,1,k),auxmat(1,1))
7284 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7285 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7289 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7290 & EAEAderx(1,1,lll,kkk,iii,1))
7294 C A2T kernel(i+1)T A1
7295 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7296 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7297 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7298 C Following matrices are needed only for 6-th order cumulants
7299 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7300 & j.eq.i+4 .and. l.eq.i+3)) THEN
7301 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7302 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7303 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7304 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7305 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7306 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7307 & ADtEAderx(1,1,1,1,1,2))
7308 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7309 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7310 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7311 & ADtEA1derx(1,1,1,1,1,2))
7313 C End 6-th order cumulants
7314 call transpose2(EUgder(1,1,j),auxmat(1,1))
7315 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7316 call transpose2(EUg(1,1,j),auxmat(1,1))
7317 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7318 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7322 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7323 & EAEAderx(1,1,lll,kkk,iii,2))
7328 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7329 C They are needed only when the fifth- or the sixth-order cumulants are
7331 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7332 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7333 call transpose2(AEA(1,1,1),auxmat(1,1))
7334 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7335 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7336 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7337 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7338 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7339 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7340 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7341 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7342 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7343 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7344 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7345 call transpose2(AEA(1,1,2),auxmat(1,1))
7346 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7347 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7348 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7349 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7350 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7351 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7352 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7353 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7354 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7355 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7356 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7357 C Calculate the Cartesian derivatives of the vectors.
7361 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7362 call matvec2(auxmat(1,1),b1(1,iti),
7363 & AEAb1derx(1,lll,kkk,iii,1,1))
7364 call matvec2(auxmat(1,1),Ub2(1,i),
7365 & AEAb2derx(1,lll,kkk,iii,1,1))
7366 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7367 & AEAb1derx(1,lll,kkk,iii,2,1))
7368 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7369 & AEAb2derx(1,lll,kkk,iii,2,1))
7370 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7371 call matvec2(auxmat(1,1),b1(1,itl),
7372 & AEAb1derx(1,lll,kkk,iii,1,2))
7373 call matvec2(auxmat(1,1),Ub2(1,l),
7374 & AEAb2derx(1,lll,kkk,iii,1,2))
7375 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7376 & AEAb1derx(1,lll,kkk,iii,2,2))
7377 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7378 & AEAb2derx(1,lll,kkk,iii,2,2))
7387 C---------------------------------------------------------------------------
7388 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7389 & KK,KKderg,AKA,AKAderg,AKAderx)
7393 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7394 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7395 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7400 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7402 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7405 cd if (lprn) write (2,*) 'In kernel'
7407 cd if (lprn) write (2,*) 'kkk=',kkk
7409 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7410 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7412 cd write (2,*) 'lll=',lll
7413 cd write (2,*) 'iii=1'
7415 cd write (2,'(3(2f10.5),5x)')
7416 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7419 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7420 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7422 cd write (2,*) 'lll=',lll
7423 cd write (2,*) 'iii=2'
7425 cd write (2,'(3(2f10.5),5x)')
7426 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7433 C---------------------------------------------------------------------------
7434 double precision function eello4(i,j,k,l,jj,kk)
7435 implicit real*8 (a-h,o-z)
7436 include 'DIMENSIONS'
7437 include 'COMMON.IOUNITS'
7438 include 'COMMON.CHAIN'
7439 include 'COMMON.DERIV'
7440 include 'COMMON.INTERACT'
7441 include 'COMMON.CONTACTS'
7442 include 'COMMON.TORSION'
7443 include 'COMMON.VAR'
7444 include 'COMMON.GEO'
7445 double precision pizda(2,2),ggg1(3),ggg2(3)
7446 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7450 cd print *,'eello4:',i,j,k,l,jj,kk
7451 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7452 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7453 cold eij=facont_hb(jj,i)
7454 cold ekl=facont_hb(kk,k)
7456 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7457 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7458 gcorr_loc(k-1)=gcorr_loc(k-1)
7459 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7461 gcorr_loc(l-1)=gcorr_loc(l-1)
7462 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7464 gcorr_loc(j-1)=gcorr_loc(j-1)
7465 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7470 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7471 & -EAEAderx(2,2,lll,kkk,iii,1)
7472 cd derx(lll,kkk,iii)=0.0d0
7476 cd gcorr_loc(l-1)=0.0d0
7477 cd gcorr_loc(j-1)=0.0d0
7478 cd gcorr_loc(k-1)=0.0d0
7480 cd write (iout,*)'Contacts have occurred for peptide groups',
7481 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7482 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7483 if (j.lt.nres-1) then
7490 if (l.lt.nres-1) then
7498 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7499 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7500 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7501 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7502 cgrad ghalf=0.5d0*ggg1(ll)
7503 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7504 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7505 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7506 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7507 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7508 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7509 cgrad ghalf=0.5d0*ggg2(ll)
7510 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7511 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7512 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7513 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7514 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7515 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7519 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7524 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7529 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7534 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7538 cd write (2,*) iii,gcorr_loc(iii)
7541 cd write (2,*) 'ekont',ekont
7542 cd write (iout,*) 'eello4',ekont*eel4
7545 C---------------------------------------------------------------------------
7546 double precision function eello5(i,j,k,l,jj,kk)
7547 implicit real*8 (a-h,o-z)
7548 include 'DIMENSIONS'
7549 include 'COMMON.IOUNITS'
7550 include 'COMMON.CHAIN'
7551 include 'COMMON.DERIV'
7552 include 'COMMON.INTERACT'
7553 include 'COMMON.CONTACTS'
7554 include 'COMMON.TORSION'
7555 include 'COMMON.VAR'
7556 include 'COMMON.GEO'
7557 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7558 double precision ggg1(3),ggg2(3)
7559 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7564 C /l\ / \ \ / \ / \ / C
7565 C / \ / \ \ / \ / \ / C
7566 C j| o |l1 | o | o| o | | o |o C
7567 C \ |/k\| |/ \| / |/ \| |/ \| C
7568 C \i/ \ / \ / / \ / \ C
7570 C (I) (II) (III) (IV) C
7572 C eello5_1 eello5_2 eello5_3 eello5_4 C
7574 C Antiparallel chains C
7577 C /j\ / \ \ / \ / \ / C
7578 C / \ / \ \ / \ / \ / C
7579 C j1| o |l | o | o| o | | o |o C
7580 C \ |/k\| |/ \| / |/ \| |/ \| C
7581 C \i/ \ / \ / / \ / \ C
7583 C (I) (II) (III) (IV) C
7585 C eello5_1 eello5_2 eello5_3 eello5_4 C
7587 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7589 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7590 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7595 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7597 itk=itortyp(itype(k))
7598 itl=itortyp(itype(l))
7599 itj=itortyp(itype(j))
7604 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7605 cd & eel5_3_num,eel5_4_num)
7609 derx(lll,kkk,iii)=0.0d0
7613 cd eij=facont_hb(jj,i)
7614 cd ekl=facont_hb(kk,k)
7616 cd write (iout,*)'Contacts have occurred for peptide groups',
7617 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7619 C Contribution from the graph I.
7620 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7621 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7622 call transpose2(EUg(1,1,k),auxmat(1,1))
7623 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7624 vv(1)=pizda(1,1)-pizda(2,2)
7625 vv(2)=pizda(1,2)+pizda(2,1)
7626 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7627 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7628 C Explicit gradient in virtual-dihedral angles.
7629 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7630 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7631 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7632 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7633 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7634 vv(1)=pizda(1,1)-pizda(2,2)
7635 vv(2)=pizda(1,2)+pizda(2,1)
7636 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7637 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7638 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7639 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7640 vv(1)=pizda(1,1)-pizda(2,2)
7641 vv(2)=pizda(1,2)+pizda(2,1)
7643 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7644 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7645 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7647 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7648 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7649 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7651 C Cartesian gradient
7655 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7657 vv(1)=pizda(1,1)-pizda(2,2)
7658 vv(2)=pizda(1,2)+pizda(2,1)
7659 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7660 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7661 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7667 C Contribution from graph II
7668 call transpose2(EE(1,1,itk),auxmat(1,1))
7669 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7670 vv(1)=pizda(1,1)+pizda(2,2)
7671 vv(2)=pizda(2,1)-pizda(1,2)
7672 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7673 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7674 C Explicit gradient in virtual-dihedral angles.
7675 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7676 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7677 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7678 vv(1)=pizda(1,1)+pizda(2,2)
7679 vv(2)=pizda(2,1)-pizda(1,2)
7681 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7682 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7683 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7685 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7686 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7687 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7689 C Cartesian gradient
7693 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7695 vv(1)=pizda(1,1)+pizda(2,2)
7696 vv(2)=pizda(2,1)-pizda(1,2)
7697 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7698 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7699 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7707 C Parallel orientation
7708 C Contribution from graph III
7709 call transpose2(EUg(1,1,l),auxmat(1,1))
7710 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7711 vv(1)=pizda(1,1)-pizda(2,2)
7712 vv(2)=pizda(1,2)+pizda(2,1)
7713 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7714 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7715 C Explicit gradient in virtual-dihedral angles.
7716 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7717 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7718 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7719 call matmat2(AEAderg(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 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7723 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7724 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7725 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7726 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7727 vv(1)=pizda(1,1)-pizda(2,2)
7728 vv(2)=pizda(1,2)+pizda(2,1)
7729 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7730 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7731 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7732 C Cartesian gradient
7736 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7738 vv(1)=pizda(1,1)-pizda(2,2)
7739 vv(2)=pizda(1,2)+pizda(2,1)
7740 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7741 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7742 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7747 C Contribution from graph IV
7749 call transpose2(EE(1,1,itl),auxmat(1,1))
7750 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7751 vv(1)=pizda(1,1)+pizda(2,2)
7752 vv(2)=pizda(2,1)-pizda(1,2)
7753 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7754 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7755 C Explicit gradient in virtual-dihedral angles.
7756 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7757 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7758 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7759 vv(1)=pizda(1,1)+pizda(2,2)
7760 vv(2)=pizda(2,1)-pizda(1,2)
7761 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7762 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7763 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7764 C Cartesian gradient
7768 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7770 vv(1)=pizda(1,1)+pizda(2,2)
7771 vv(2)=pizda(2,1)-pizda(1,2)
7772 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7773 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7774 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7779 C Antiparallel orientation
7780 C Contribution from graph III
7782 call transpose2(EUg(1,1,j),auxmat(1,1))
7783 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7784 vv(1)=pizda(1,1)-pizda(2,2)
7785 vv(2)=pizda(1,2)+pizda(2,1)
7786 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7787 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7788 C Explicit gradient in virtual-dihedral angles.
7789 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7790 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7791 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7792 call matmat2(AEAderg(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 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7796 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7797 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7798 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7799 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7800 vv(1)=pizda(1,1)-pizda(2,2)
7801 vv(2)=pizda(1,2)+pizda(2,1)
7802 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7803 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7804 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7805 C Cartesian gradient
7809 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7811 vv(1)=pizda(1,1)-pizda(2,2)
7812 vv(2)=pizda(1,2)+pizda(2,1)
7813 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7814 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7815 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7820 C Contribution from graph IV
7822 call transpose2(EE(1,1,itj),auxmat(1,1))
7823 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7824 vv(1)=pizda(1,1)+pizda(2,2)
7825 vv(2)=pizda(2,1)-pizda(1,2)
7826 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7827 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7828 C Explicit gradient in virtual-dihedral angles.
7829 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7830 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7831 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7832 vv(1)=pizda(1,1)+pizda(2,2)
7833 vv(2)=pizda(2,1)-pizda(1,2)
7834 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7835 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7836 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7837 C Cartesian gradient
7841 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7843 vv(1)=pizda(1,1)+pizda(2,2)
7844 vv(2)=pizda(2,1)-pizda(1,2)
7845 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7846 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7847 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7853 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7854 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7855 cd write (2,*) 'ijkl',i,j,k,l
7856 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7857 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7859 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7860 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7861 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7862 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7863 if (j.lt.nres-1) then
7870 if (l.lt.nres-1) then
7880 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7881 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7882 C summed up outside the subrouine as for the other subroutines
7883 C handling long-range interactions. The old code is commented out
7884 C with "cgrad" to keep track of changes.
7886 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7887 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7888 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7889 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7890 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7891 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7892 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7893 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7894 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7895 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7897 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7898 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7899 cgrad ghalf=0.5d0*ggg1(ll)
7901 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7902 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7903 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7904 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7905 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7906 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7907 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7908 cgrad ghalf=0.5d0*ggg2(ll)
7910 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7911 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7912 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7913 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7914 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7915 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7920 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7921 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7926 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7927 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7933 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7938 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7942 cd write (2,*) iii,g_corr5_loc(iii)
7945 cd write (2,*) 'ekont',ekont
7946 cd write (iout,*) 'eello5',ekont*eel5
7949 c--------------------------------------------------------------------------
7950 double precision function eello6(i,j,k,l,jj,kk)
7951 implicit real*8 (a-h,o-z)
7952 include 'DIMENSIONS'
7953 include 'COMMON.IOUNITS'
7954 include 'COMMON.CHAIN'
7955 include 'COMMON.DERIV'
7956 include 'COMMON.INTERACT'
7957 include 'COMMON.CONTACTS'
7958 include 'COMMON.TORSION'
7959 include 'COMMON.VAR'
7960 include 'COMMON.GEO'
7961 include 'COMMON.FFIELD'
7962 double precision ggg1(3),ggg2(3)
7963 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7968 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7976 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7977 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7981 derx(lll,kkk,iii)=0.0d0
7985 cd eij=facont_hb(jj,i)
7986 cd ekl=facont_hb(kk,k)
7992 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7993 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7994 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7995 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7996 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
7997 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
7999 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8000 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8001 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8002 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8003 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8004 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8008 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8010 C If turn contributions are considered, they will be handled separately.
8011 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8012 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8013 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8014 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8015 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8016 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8017 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8019 if (j.lt.nres-1) then
8026 if (l.lt.nres-1) then
8034 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8035 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8036 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8037 cgrad ghalf=0.5d0*ggg1(ll)
8039 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8040 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8041 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8042 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8043 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8044 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8045 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8046 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8047 cgrad ghalf=0.5d0*ggg2(ll)
8048 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8050 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8051 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8052 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8053 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8054 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8055 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8060 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8061 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8066 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8067 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8073 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8078 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8082 cd write (2,*) iii,g_corr6_loc(iii)
8085 cd write (2,*) 'ekont',ekont
8086 cd write (iout,*) 'eello6',ekont*eel6
8089 c--------------------------------------------------------------------------
8090 double precision function eello6_graph1(i,j,k,l,imat,swap)
8091 implicit real*8 (a-h,o-z)
8092 include 'DIMENSIONS'
8093 include 'COMMON.IOUNITS'
8094 include 'COMMON.CHAIN'
8095 include 'COMMON.DERIV'
8096 include 'COMMON.INTERACT'
8097 include 'COMMON.CONTACTS'
8098 include 'COMMON.TORSION'
8099 include 'COMMON.VAR'
8100 include 'COMMON.GEO'
8101 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8105 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8107 C Parallel Antiparallel
8113 C \ j|/k\| / \ |/k\|l /
8118 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8119 itk=itortyp(itype(k))
8120 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8121 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8122 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8123 call transpose2(EUgC(1,1,k),auxmat(1,1))
8124 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8125 vv1(1)=pizda1(1,1)-pizda1(2,2)
8126 vv1(2)=pizda1(1,2)+pizda1(2,1)
8127 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8128 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8129 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8130 s5=scalar2(vv(1),Dtobr2(1,i))
8131 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8132 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8133 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8134 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8135 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8136 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8137 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8138 & +scalar2(vv(1),Dtobr2der(1,i)))
8139 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8140 vv1(1)=pizda1(1,1)-pizda1(2,2)
8141 vv1(2)=pizda1(1,2)+pizda1(2,1)
8142 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8143 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8145 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8146 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8147 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8148 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8149 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8151 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8152 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8153 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8154 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8155 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8157 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8158 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8159 vv1(1)=pizda1(1,1)-pizda1(2,2)
8160 vv1(2)=pizda1(1,2)+pizda1(2,1)
8161 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8162 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8163 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8164 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8173 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8174 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8175 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8176 call transpose2(EUgC(1,1,k),auxmat(1,1))
8177 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8179 vv1(1)=pizda1(1,1)-pizda1(2,2)
8180 vv1(2)=pizda1(1,2)+pizda1(2,1)
8181 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8182 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8183 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8184 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8185 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8186 s5=scalar2(vv(1),Dtobr2(1,i))
8187 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8193 c----------------------------------------------------------------------------
8194 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8195 implicit real*8 (a-h,o-z)
8196 include 'DIMENSIONS'
8197 include 'COMMON.IOUNITS'
8198 include 'COMMON.CHAIN'
8199 include 'COMMON.DERIV'
8200 include 'COMMON.INTERACT'
8201 include 'COMMON.CONTACTS'
8202 include 'COMMON.TORSION'
8203 include 'COMMON.VAR'
8204 include 'COMMON.GEO'
8206 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8207 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8210 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8212 C Parallel Antiparallel C
8218 C \ j|/k\| \ |/k\|l C
8223 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8224 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8225 C AL 7/4/01 s1 would occur in the sixth-order moment,
8226 C but not in a cluster cumulant
8228 s1=dip(1,jj,i)*dip(1,kk,k)
8230 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8231 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8232 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8233 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8234 call transpose2(EUg(1,1,k),auxmat(1,1))
8235 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8236 vv(1)=pizda(1,1)-pizda(2,2)
8237 vv(2)=pizda(1,2)+pizda(2,1)
8238 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8239 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8241 eello6_graph2=-(s1+s2+s3+s4)
8243 eello6_graph2=-(s2+s3+s4)
8246 C Derivatives in gamma(i-1)
8249 s1=dipderg(1,jj,i)*dip(1,kk,k)
8251 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8252 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8253 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8254 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8256 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8258 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8260 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8262 C Derivatives in gamma(k-1)
8264 s1=dip(1,jj,i)*dipderg(1,kk,k)
8266 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8267 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8268 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8269 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8270 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8271 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8272 vv(1)=pizda(1,1)-pizda(2,2)
8273 vv(2)=pizda(1,2)+pizda(2,1)
8274 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8276 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8278 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8280 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8281 C Derivatives in gamma(j-1) or gamma(l-1)
8284 s1=dipderg(3,jj,i)*dip(1,kk,k)
8286 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8287 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8288 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8289 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8290 vv(1)=pizda(1,1)-pizda(2,2)
8291 vv(2)=pizda(1,2)+pizda(2,1)
8292 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8295 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8297 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8300 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8301 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8303 C Derivatives in gamma(l-1) or gamma(j-1)
8306 s1=dip(1,jj,i)*dipderg(3,kk,k)
8308 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8309 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8310 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8311 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8312 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8313 vv(1)=pizda(1,1)-pizda(2,2)
8314 vv(2)=pizda(1,2)+pizda(2,1)
8315 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8318 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8320 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8323 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8324 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8326 C Cartesian derivatives.
8328 write (2,*) 'In eello6_graph2'
8330 write (2,*) 'iii=',iii
8332 write (2,*) 'kkk=',kkk
8334 write (2,'(3(2f10.5),5x)')
8335 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8345 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8347 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8350 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8352 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8353 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8355 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8356 call transpose2(EUg(1,1,k),auxmat(1,1))
8357 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8359 vv(1)=pizda(1,1)-pizda(2,2)
8360 vv(2)=pizda(1,2)+pizda(2,1)
8361 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8362 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8364 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8366 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8369 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8371 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8378 c----------------------------------------------------------------------------
8379 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8380 implicit real*8 (a-h,o-z)
8381 include 'DIMENSIONS'
8382 include 'COMMON.IOUNITS'
8383 include 'COMMON.CHAIN'
8384 include 'COMMON.DERIV'
8385 include 'COMMON.INTERACT'
8386 include 'COMMON.CONTACTS'
8387 include 'COMMON.TORSION'
8388 include 'COMMON.VAR'
8389 include 'COMMON.GEO'
8390 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8392 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8394 C Parallel Antiparallel C
8400 C j|/k\| / |/k\|l / C
8405 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8407 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8408 C energy moment and not to the cluster cumulant.
8409 iti=itortyp(itype(i))
8410 if (j.lt.nres-1) then
8411 itj1=itortyp(itype(j+1))
8415 itk=itortyp(itype(k))
8416 itk1=itortyp(itype(k+1))
8417 if (l.lt.nres-1) then
8418 itl1=itortyp(itype(l+1))
8423 s1=dip(4,jj,i)*dip(4,kk,k)
8425 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8426 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8427 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8428 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8429 call transpose2(EE(1,1,itk),auxmat(1,1))
8430 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8431 vv(1)=pizda(1,1)+pizda(2,2)
8432 vv(2)=pizda(2,1)-pizda(1,2)
8433 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8434 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8435 cd & "sum",-(s2+s3+s4)
8437 eello6_graph3=-(s1+s2+s3+s4)
8439 eello6_graph3=-(s2+s3+s4)
8442 C Derivatives in gamma(k-1)
8443 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8444 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8445 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8446 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8447 C Derivatives in gamma(l-1)
8448 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8449 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8450 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8451 vv(1)=pizda(1,1)+pizda(2,2)
8452 vv(2)=pizda(2,1)-pizda(1,2)
8453 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8454 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8455 C Cartesian derivatives.
8461 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8463 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8466 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8468 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8469 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8471 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8472 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8474 vv(1)=pizda(1,1)+pizda(2,2)
8475 vv(2)=pizda(2,1)-pizda(1,2)
8476 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8478 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8480 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8483 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8485 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8487 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8493 c----------------------------------------------------------------------------
8494 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8495 implicit real*8 (a-h,o-z)
8496 include 'DIMENSIONS'
8497 include 'COMMON.IOUNITS'
8498 include 'COMMON.CHAIN'
8499 include 'COMMON.DERIV'
8500 include 'COMMON.INTERACT'
8501 include 'COMMON.CONTACTS'
8502 include 'COMMON.TORSION'
8503 include 'COMMON.VAR'
8504 include 'COMMON.GEO'
8505 include 'COMMON.FFIELD'
8506 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8507 & auxvec1(2),auxmat1(2,2)
8509 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8511 C Parallel Antiparallel C
8517 C \ j|/k\| \ |/k\|l C
8522 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8524 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8525 C energy moment and not to the cluster cumulant.
8526 cd write (2,*) 'eello_graph4: wturn6',wturn6
8527 iti=itortyp(itype(i))
8528 itj=itortyp(itype(j))
8529 if (j.lt.nres-1) then
8530 itj1=itortyp(itype(j+1))
8534 itk=itortyp(itype(k))
8535 if (k.lt.nres-1) then
8536 itk1=itortyp(itype(k+1))
8540 itl=itortyp(itype(l))
8541 if (l.lt.nres-1) then
8542 itl1=itortyp(itype(l+1))
8546 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8547 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8548 cd & ' itl',itl,' itl1',itl1
8551 s1=dip(3,jj,i)*dip(3,kk,k)
8553 s1=dip(2,jj,j)*dip(2,kk,l)
8556 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8557 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8559 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8560 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8562 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8563 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8565 call transpose2(EUg(1,1,k),auxmat(1,1))
8566 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8567 vv(1)=pizda(1,1)-pizda(2,2)
8568 vv(2)=pizda(2,1)+pizda(1,2)
8569 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8570 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8572 eello6_graph4=-(s1+s2+s3+s4)
8574 eello6_graph4=-(s2+s3+s4)
8576 C Derivatives in gamma(i-1)
8580 s1=dipderg(2,jj,i)*dip(3,kk,k)
8582 s1=dipderg(4,jj,j)*dip(2,kk,l)
8585 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8587 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8588 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8590 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8591 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8593 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8594 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8595 cd write (2,*) 'turn6 derivatives'
8597 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8599 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8603 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8605 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8609 C Derivatives in gamma(k-1)
8612 s1=dip(3,jj,i)*dipderg(2,kk,k)
8614 s1=dip(2,jj,j)*dipderg(4,kk,l)
8617 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8618 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8620 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8621 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8623 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8624 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8626 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8627 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8628 vv(1)=pizda(1,1)-pizda(2,2)
8629 vv(2)=pizda(2,1)+pizda(1,2)
8630 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8631 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8633 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8635 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8639 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8641 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8644 C Derivatives in gamma(j-1) or gamma(l-1)
8645 if (l.eq.j+1 .and. l.gt.1) then
8646 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8647 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8648 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8649 vv(1)=pizda(1,1)-pizda(2,2)
8650 vv(2)=pizda(2,1)+pizda(1,2)
8651 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8652 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8653 else if (j.gt.1) then
8654 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8655 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8656 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8657 vv(1)=pizda(1,1)-pizda(2,2)
8658 vv(2)=pizda(2,1)+pizda(1,2)
8659 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8660 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8661 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8663 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8666 C Cartesian derivatives.
8673 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8675 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8679 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8681 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8685 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8687 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8689 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8690 & b1(1,itj1),auxvec(1))
8691 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8693 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8694 & b1(1,itl1),auxvec(1))
8695 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8697 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8699 vv(1)=pizda(1,1)-pizda(2,2)
8700 vv(2)=pizda(2,1)+pizda(1,2)
8701 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8703 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8705 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8708 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8711 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8714 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8716 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8718 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8722 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8724 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8727 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8729 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8737 c----------------------------------------------------------------------------
8738 double precision function eello_turn6(i,jj,kk)
8739 implicit real*8 (a-h,o-z)
8740 include 'DIMENSIONS'
8741 include 'COMMON.IOUNITS'
8742 include 'COMMON.CHAIN'
8743 include 'COMMON.DERIV'
8744 include 'COMMON.INTERACT'
8745 include 'COMMON.CONTACTS'
8746 include 'COMMON.TORSION'
8747 include 'COMMON.VAR'
8748 include 'COMMON.GEO'
8749 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8750 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8752 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8753 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8754 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8755 C the respective energy moment and not to the cluster cumulant.
8764 iti=itortyp(itype(i))
8765 itk=itortyp(itype(k))
8766 itk1=itortyp(itype(k+1))
8767 itl=itortyp(itype(l))
8768 itj=itortyp(itype(j))
8769 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8770 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
8771 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8776 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8778 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8782 derx_turn(lll,kkk,iii)=0.0d0
8789 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8791 cd write (2,*) 'eello6_5',eello6_5
8793 call transpose2(AEA(1,1,1),auxmat(1,1))
8794 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8795 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8796 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8798 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8799 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8800 s2 = scalar2(b1(1,itk),vtemp1(1))
8802 call transpose2(AEA(1,1,2),atemp(1,1))
8803 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8804 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8805 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8807 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8808 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8809 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8811 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8812 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8813 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8814 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8815 ss13 = scalar2(b1(1,itk),vtemp4(1))
8816 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8818 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8824 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8825 C Derivatives in gamma(i+2)
8829 call transpose2(AEA(1,1,1),auxmatd(1,1))
8830 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8831 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8832 call transpose2(AEAderg(1,1,2),atempd(1,1))
8833 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8834 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8836 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8837 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8838 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8844 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8845 C Derivatives in gamma(i+3)
8847 call transpose2(AEA(1,1,1),auxmatd(1,1))
8848 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8849 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8850 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8852 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8853 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8854 s2d = scalar2(b1(1,itk),vtemp1d(1))
8856 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8857 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8859 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8861 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8862 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8863 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8871 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8872 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8874 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8875 & -0.5d0*ekont*(s2d+s12d)
8877 C Derivatives in gamma(i+4)
8878 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8879 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8880 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8882 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8883 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8884 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8892 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8894 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8896 C Derivatives in gamma(i+5)
8898 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8899 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8900 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8902 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8903 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8904 s2d = scalar2(b1(1,itk),vtemp1d(1))
8906 call transpose2(AEA(1,1,2),atempd(1,1))
8907 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8908 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8910 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8911 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8913 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8914 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8915 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8923 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8924 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8926 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8927 & -0.5d0*ekont*(s2d+s12d)
8929 C Cartesian derivatives
8934 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8935 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8936 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8938 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8939 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8941 s2d = scalar2(b1(1,itk),vtemp1d(1))
8943 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8944 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8945 s8d = -(atempd(1,1)+atempd(2,2))*
8946 & scalar2(cc(1,1,itl),vtemp2(1))
8948 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8950 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8951 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8958 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8961 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8965 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8966 & - 0.5d0*(s8d+s12d)
8968 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8977 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8979 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8980 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8981 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8982 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8983 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8985 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8986 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8987 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8991 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8992 cd & 16*eel_turn6_num
8994 if (j.lt.nres-1) then
9001 if (l.lt.nres-1) then
9009 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9010 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9011 cgrad ghalf=0.5d0*ggg1(ll)
9013 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9014 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9015 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9016 & +ekont*derx_turn(ll,2,1)
9017 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9018 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9019 & +ekont*derx_turn(ll,4,1)
9020 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9021 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9022 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9023 cgrad ghalf=0.5d0*ggg2(ll)
9025 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9026 & +ekont*derx_turn(ll,2,2)
9027 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9028 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9029 & +ekont*derx_turn(ll,4,2)
9030 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9031 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9032 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9037 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9042 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9048 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9053 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9057 cd write (2,*) iii,g_corr6_loc(iii)
9059 eello_turn6=ekont*eel_turn6
9060 cd write (2,*) 'ekont',ekont
9061 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9065 C-----------------------------------------------------------------------------
9066 double precision function scalar(u,v)
9067 !DIR$ INLINEALWAYS scalar
9069 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9072 double precision u(3),v(3)
9073 cd double precision sc
9081 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9084 crc-------------------------------------------------
9085 SUBROUTINE MATVEC2(A1,V1,V2)
9086 !DIR$ INLINEALWAYS MATVEC2
9088 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9090 implicit real*8 (a-h,o-z)
9091 include 'DIMENSIONS'
9092 DIMENSION A1(2,2),V1(2),V2(2)
9096 c 3 VI=VI+A1(I,K)*V1(K)
9100 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9101 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9106 C---------------------------------------
9107 SUBROUTINE MATMAT2(A1,A2,A3)
9109 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9111 implicit real*8 (a-h,o-z)
9112 include 'DIMENSIONS'
9113 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9114 c DIMENSION AI3(2,2)
9118 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9124 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9125 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9126 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9127 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9135 c-------------------------------------------------------------------------
9136 double precision function scalar2(u,v)
9137 !DIR$ INLINEALWAYS scalar2
9139 double precision u(2),v(2)
9142 scalar2=u(1)*v(1)+u(2)*v(2)
9146 C-----------------------------------------------------------------------------
9148 subroutine transpose2(a,at)
9149 !DIR$ INLINEALWAYS transpose2
9151 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9154 double precision a(2,2),at(2,2)
9161 c--------------------------------------------------------------------------
9162 subroutine transpose(n,a,at)
9165 double precision a(n,n),at(n,n)
9173 C---------------------------------------------------------------------------
9174 subroutine prodmat3(a1,a2,kk,transp,prod)
9175 !DIR$ INLINEALWAYS prodmat3
9177 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9181 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9183 crc double precision auxmat(2,2),prod_(2,2)
9186 crc call transpose2(kk(1,1),auxmat(1,1))
9187 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9188 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9190 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9191 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9192 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9193 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9194 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9195 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9196 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9197 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9200 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9201 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9203 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9204 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9205 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9206 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9207 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9208 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9209 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9210 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9213 c call transpose2(a2(1,1),a2t(1,1))
9216 crc print *,((prod_(i,j),i=1,2),j=1,2)
9217 crc print *,((prod(i,j),i=1,2),j=1,2)