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+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+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=',1pE16.6,' (SC-SC)'/
1061 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
1062 & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
1063 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
1064 & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
1065 & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
1066 & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
1067 & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
1068 & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
1069 & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
1070 & ' (SS bridges & dist. cnstr.)'/
1071 & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1072 & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1073 & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
1074 & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
1075 & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
1076 & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
1077 & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
1078 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (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 write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4261 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 if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4281 call ssbond_ene(iii,jjj,eij)
4283 write (iout,*) "eij",eij
4284 else if (ii.gt.nres .and. jj.gt.nres) then
4285 c Restraints from contact prediction
4287 if (dhpb1(i).gt.0.0d0) then
4288 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4289 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4290 c write (iout,*) "beta nmr",
4291 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4295 C Get the force constant corresponding to this distance.
4297 C Calculate the contribution to energy.
4298 ehpb=ehpb+waga*rdis*rdis
4299 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4301 C Evaluate gradient.
4306 ggg(j)=fac*(c(j,jj)-c(j,ii))
4309 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4310 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4313 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4314 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4317 C Calculate the distance between the two points and its difference from the
4320 if (dhpb1(i).gt.0.0d0) then
4321 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4322 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4323 c write (iout,*) "alph nmr",
4324 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4327 C Get the force constant corresponding to this distance.
4329 C Calculate the contribution to energy.
4330 ehpb=ehpb+waga*rdis*rdis
4331 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4333 C Evaluate gradient.
4337 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4338 cd & ' waga=',waga,' fac=',fac
4340 ggg(j)=fac*(c(j,jj)-c(j,ii))
4342 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4343 C If this is a SC-SC distance, we need to calculate the contributions to the
4344 C Cartesian gradient in the SC vectors (ghpbx).
4347 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4348 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4351 cgrad do j=iii,jjj-1
4353 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4357 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4358 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4365 C--------------------------------------------------------------------------
4366 subroutine ssbond_ene(i,j,eij)
4368 C Calculate the distance and angle dependent SS-bond potential energy
4369 C using a free-energy function derived based on RHF/6-31G** ab initio
4370 C calculations of diethyl disulfide.
4372 C A. Liwo and U. Kozlowska, 11/24/03
4374 implicit real*8 (a-h,o-z)
4375 include 'DIMENSIONS'
4376 include 'COMMON.SBRIDGE'
4377 include 'COMMON.CHAIN'
4378 include 'COMMON.DERIV'
4379 include 'COMMON.LOCAL'
4380 include 'COMMON.INTERACT'
4381 include 'COMMON.VAR'
4382 include 'COMMON.IOUNITS'
4383 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4388 dxi=dc_norm(1,nres+i)
4389 dyi=dc_norm(2,nres+i)
4390 dzi=dc_norm(3,nres+i)
4391 c dsci_inv=dsc_inv(itypi)
4392 dsci_inv=vbld_inv(nres+i)
4394 c dscj_inv=dsc_inv(itypj)
4395 dscj_inv=vbld_inv(nres+j)
4399 dxj=dc_norm(1,nres+j)
4400 dyj=dc_norm(2,nres+j)
4401 dzj=dc_norm(3,nres+j)
4402 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4407 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4408 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4409 om12=dxi*dxj+dyi*dyj+dzi*dzj
4411 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4412 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4418 deltat12=om2-om1+2.0d0
4420 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4421 & +akct*deltad*deltat12+ebr
4422 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4424 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4425 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4426 c & " deltat12",deltat12," eij",eij
4427 ed=2*akcm*deltad+akct*deltat12
4429 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4430 eom1=-2*akth*deltat1-pom1-om2*pom2
4431 eom2= 2*akth*deltat2+pom1-om1*pom2
4434 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4435 ghpbx(k,i)=ghpbx(k,i)-ggk
4436 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4437 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4438 ghpbx(k,j)=ghpbx(k,j)+ggk
4439 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4440 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4441 ghpbc(k,i)=ghpbc(k,i)-ggk
4442 ghpbc(k,j)=ghpbc(k,j)+ggk
4445 C Calculate the components of the gradient in DC and X
4449 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4454 C--------------------------------------------------------------------------
4455 subroutine ebond(estr)
4457 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4459 implicit real*8 (a-h,o-z)
4460 include 'DIMENSIONS'
4461 include 'COMMON.LOCAL'
4462 include 'COMMON.GEO'
4463 include 'COMMON.INTERACT'
4464 include 'COMMON.DERIV'
4465 include 'COMMON.VAR'
4466 include 'COMMON.CHAIN'
4467 include 'COMMON.IOUNITS'
4468 include 'COMMON.NAMES'
4469 include 'COMMON.FFIELD'
4470 include 'COMMON.CONTROL'
4471 include 'COMMON.SETUP'
4472 double precision u(3),ud(3)
4474 do i=ibondp_start,ibondp_end
4475 diff = vbld(i)-vbldp0
4476 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4479 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4481 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4485 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4487 do i=ibond_start,ibond_end
4492 diff=vbld(i+nres)-vbldsc0(1,iti)
4493 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4494 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4495 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4497 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4501 diff=vbld(i+nres)-vbldsc0(j,iti)
4502 ud(j)=aksc(j,iti)*diff
4503 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4517 uprod2=uprod2*u(k)*u(k)
4521 usumsqder=usumsqder+ud(j)*uprod2
4523 estr=estr+uprod/usum
4525 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4533 C--------------------------------------------------------------------------
4534 subroutine ebend(etheta)
4536 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4537 C angles gamma and its derivatives in consecutive thetas and gammas.
4539 implicit real*8 (a-h,o-z)
4540 include 'DIMENSIONS'
4541 include 'COMMON.LOCAL'
4542 include 'COMMON.GEO'
4543 include 'COMMON.INTERACT'
4544 include 'COMMON.DERIV'
4545 include 'COMMON.VAR'
4546 include 'COMMON.CHAIN'
4547 include 'COMMON.IOUNITS'
4548 include 'COMMON.NAMES'
4549 include 'COMMON.FFIELD'
4550 include 'COMMON.CONTROL'
4551 common /calcthet/ term1,term2,termm,diffak,ratak,
4552 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4553 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4554 double precision y(2),z(2)
4556 c time11=dexp(-2*time)
4559 c write (*,'(a,i2)') 'EBEND ICG=',icg
4560 do i=ithet_start,ithet_end
4561 C Zero the energy function and its derivative at 0 or pi.
4562 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4567 if (phii.ne.phii) phii=150.0
4580 if (phii1.ne.phii1) phii1=150.0
4592 C Calculate the "mean" value of theta from the part of the distribution
4593 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4594 C In following comments this theta will be referred to as t_c.
4595 thet_pred_mean=0.0d0
4599 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4601 dthett=thet_pred_mean*ssd
4602 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4603 C Derivatives of the "mean" values in gamma1 and gamma2.
4604 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4605 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4606 if (theta(i).gt.pi-delta) then
4607 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4609 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4610 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4611 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4613 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4615 else if (theta(i).lt.delta) then
4616 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4617 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4618 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4620 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4621 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4624 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4627 etheta=etheta+ethetai
4628 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4630 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4631 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4632 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
4634 C Ufff.... We've done all this!!!
4637 C---------------------------------------------------------------------------
4638 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4640 implicit real*8 (a-h,o-z)
4641 include 'DIMENSIONS'
4642 include 'COMMON.LOCAL'
4643 include 'COMMON.IOUNITS'
4644 common /calcthet/ term1,term2,termm,diffak,ratak,
4645 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4646 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4647 C Calculate the contributions to both Gaussian lobes.
4648 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4649 C The "polynomial part" of the "standard deviation" of this part of
4653 sig=sig*thet_pred_mean+polthet(j,it)
4655 C Derivative of the "interior part" of the "standard deviation of the"
4656 C gamma-dependent Gaussian lobe in t_c.
4657 sigtc=3*polthet(3,it)
4659 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4662 C Set the parameters of both Gaussian lobes of the distribution.
4663 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4664 fac=sig*sig+sigc0(it)
4667 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4668 sigsqtc=-4.0D0*sigcsq*sigtc
4669 c print *,i,sig,sigtc,sigsqtc
4670 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4671 sigtc=-sigtc/(fac*fac)
4672 C Following variable is sigma(t_c)**(-2)
4673 sigcsq=sigcsq*sigcsq
4675 sig0inv=1.0D0/sig0i**2
4676 delthec=thetai-thet_pred_mean
4677 delthe0=thetai-theta0i
4678 term1=-0.5D0*sigcsq*delthec*delthec
4679 term2=-0.5D0*sig0inv*delthe0*delthe0
4680 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4681 C NaNs in taking the logarithm. We extract the largest exponent which is added
4682 C to the energy (this being the log of the distribution) at the end of energy
4683 C term evaluation for this virtual-bond angle.
4684 if (term1.gt.term2) then
4686 term2=dexp(term2-termm)
4690 term1=dexp(term1-termm)
4693 C The ratio between the gamma-independent and gamma-dependent lobes of
4694 C the distribution is a Gaussian function of thet_pred_mean too.
4695 diffak=gthet(2,it)-thet_pred_mean
4696 ratak=diffak/gthet(3,it)**2
4697 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4698 C Let's differentiate it in thet_pred_mean NOW.
4700 C Now put together the distribution terms to make complete distribution.
4701 termexp=term1+ak*term2
4702 termpre=sigc+ak*sig0i
4703 C Contribution of the bending energy from this theta is just the -log of
4704 C the sum of the contributions from the two lobes and the pre-exponential
4705 C factor. Simple enough, isn't it?
4706 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4707 C NOW the derivatives!!!
4708 C 6/6/97 Take into account the deformation.
4709 E_theta=(delthec*sigcsq*term1
4710 & +ak*delthe0*sig0inv*term2)/termexp
4711 E_tc=((sigtc+aktc*sig0i)/termpre
4712 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4713 & aktc*term2)/termexp)
4716 c-----------------------------------------------------------------------------
4717 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4718 implicit real*8 (a-h,o-z)
4719 include 'DIMENSIONS'
4720 include 'COMMON.LOCAL'
4721 include 'COMMON.IOUNITS'
4722 common /calcthet/ term1,term2,termm,diffak,ratak,
4723 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4724 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4725 delthec=thetai-thet_pred_mean
4726 delthe0=thetai-theta0i
4727 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4728 t3 = thetai-thet_pred_mean
4732 t14 = t12+t6*sigsqtc
4734 t21 = thetai-theta0i
4740 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4741 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4742 & *(-t12*t9-ak*sig0inv*t27)
4746 C--------------------------------------------------------------------------
4747 subroutine ebend(etheta)
4749 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4750 C angles gamma and its derivatives in consecutive thetas and gammas.
4751 C ab initio-derived potentials from
4752 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4754 implicit real*8 (a-h,o-z)
4755 include 'DIMENSIONS'
4756 include 'COMMON.LOCAL'
4757 include 'COMMON.GEO'
4758 include 'COMMON.INTERACT'
4759 include 'COMMON.DERIV'
4760 include 'COMMON.VAR'
4761 include 'COMMON.CHAIN'
4762 include 'COMMON.IOUNITS'
4763 include 'COMMON.NAMES'
4764 include 'COMMON.FFIELD'
4765 include 'COMMON.CONTROL'
4766 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4767 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4768 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4769 & sinph1ph2(maxdouble,maxdouble)
4770 logical lprn /.false./, lprn1 /.false./
4772 do i=ithet_start,ithet_end
4776 theti2=0.5d0*theta(i)
4777 ityp2=ithetyp(itype(i-1))
4779 coskt(k)=dcos(k*theti2)
4780 sinkt(k)=dsin(k*theti2)
4785 if (phii.ne.phii) phii=150.0
4789 ityp1=ithetyp(itype(i-2))
4791 cosph1(k)=dcos(k*phii)
4792 sinph1(k)=dsin(k*phii)
4805 if (phii1.ne.phii1) phii1=150.0
4810 ityp3=ithetyp(itype(i))
4812 cosph2(k)=dcos(k*phii1)
4813 sinph2(k)=dsin(k*phii1)
4823 ethetai=aa0thet(ityp1,ityp2,ityp3)
4826 ccl=cosph1(l)*cosph2(k-l)
4827 ssl=sinph1(l)*sinph2(k-l)
4828 scl=sinph1(l)*cosph2(k-l)
4829 csl=cosph1(l)*sinph2(k-l)
4830 cosph1ph2(l,k)=ccl-ssl
4831 cosph1ph2(k,l)=ccl+ssl
4832 sinph1ph2(l,k)=scl+csl
4833 sinph1ph2(k,l)=scl-csl
4837 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4838 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4839 write (iout,*) "coskt and sinkt"
4841 write (iout,*) k,coskt(k),sinkt(k)
4845 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4846 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4849 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4850 & " ethetai",ethetai
4853 write (iout,*) "cosph and sinph"
4855 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4857 write (iout,*) "cosph1ph2 and sinph2ph2"
4860 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4861 & sinph1ph2(l,k),sinph1ph2(k,l)
4864 write(iout,*) "ethetai",ethetai
4868 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4869 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4870 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4871 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4872 ethetai=ethetai+sinkt(m)*aux
4873 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4874 dephii=dephii+k*sinkt(m)*(
4875 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4876 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4877 dephii1=dephii1+k*sinkt(m)*(
4878 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4879 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4881 & write (iout,*) "m",m," k",k," bbthet",
4882 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4883 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4884 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4885 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4889 & write(iout,*) "ethetai",ethetai
4893 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4894 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4895 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4896 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4897 ethetai=ethetai+sinkt(m)*aux
4898 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4899 dephii=dephii+l*sinkt(m)*(
4900 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4901 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4902 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4903 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4904 dephii1=dephii1+(k-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))
4910 write (iout,*) "m",m," k",k," l",l," ffthet",
4911 & ffthet(l,k,m,ityp1,ityp2,ityp3),
4912 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4913 & ggthet(l,k,m,ityp1,ityp2,ityp3),
4914 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4915 write (iout,*) cosph1ph2(l,k)*sinkt(m),
4916 & cosph1ph2(k,l)*sinkt(m),
4917 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4923 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4924 & i,theta(i)*rad2deg,phii*rad2deg,
4925 & phii1*rad2deg,ethetai
4926 etheta=etheta+ethetai
4927 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4928 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4929 gloc(nphi+i-2,icg)=wang*dethetai
4935 c-----------------------------------------------------------------------------
4936 subroutine esc(escloc)
4937 C Calculate the local energy of a side chain and its derivatives in the
4938 C corresponding virtual-bond valence angles THETA and the spherical angles
4940 implicit real*8 (a-h,o-z)
4941 include 'DIMENSIONS'
4942 include 'COMMON.GEO'
4943 include 'COMMON.LOCAL'
4944 include 'COMMON.VAR'
4945 include 'COMMON.INTERACT'
4946 include 'COMMON.DERIV'
4947 include 'COMMON.CHAIN'
4948 include 'COMMON.IOUNITS'
4949 include 'COMMON.NAMES'
4950 include 'COMMON.FFIELD'
4951 include 'COMMON.CONTROL'
4952 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4953 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4954 common /sccalc/ time11,time12,time112,theti,it,nlobit
4957 c write (iout,'(a)') 'ESC'
4958 do i=loc_start,loc_end
4960 if (it.eq.10) goto 1
4962 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4963 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4964 theti=theta(i+1)-pipol
4969 if (x(2).gt.pi-delta) then
4973 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4975 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4976 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4978 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4979 & ddersc0(1),dersc(1))
4980 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4981 & ddersc0(3),dersc(3))
4983 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4985 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4986 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4987 & dersc0(2),esclocbi,dersc02)
4988 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4990 call splinthet(x(2),0.5d0*delta,ss,ssd)
4995 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4997 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4998 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5000 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5002 c write (iout,*) escloci
5003 else if (x(2).lt.delta) then
5007 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5009 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5010 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5012 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5013 & ddersc0(1),dersc(1))
5014 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5015 & ddersc0(3),dersc(3))
5017 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5019 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5020 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5021 & dersc0(2),esclocbi,dersc02)
5022 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5027 call splinthet(x(2),0.5d0*delta,ss,ssd)
5029 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5031 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5032 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5034 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5035 c write (iout,*) escloci
5037 call enesc(x,escloci,dersc,ddummy,.false.)
5040 escloc=escloc+escloci
5041 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5042 & 'escloc',i,escloci
5043 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5045 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5047 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5048 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5053 C---------------------------------------------------------------------------
5054 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5055 implicit real*8 (a-h,o-z)
5056 include 'DIMENSIONS'
5057 include 'COMMON.GEO'
5058 include 'COMMON.LOCAL'
5059 include 'COMMON.IOUNITS'
5060 common /sccalc/ time11,time12,time112,theti,it,nlobit
5061 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5062 double precision contr(maxlob,-1:1)
5064 c write (iout,*) 'it=',it,' nlobit=',nlobit
5068 if (mixed) ddersc(j)=0.0d0
5072 C Because of periodicity of the dependence of the SC energy in omega we have
5073 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5074 C To avoid underflows, first compute & store the exponents.
5082 z(k)=x(k)-censc(k,j,it)
5087 Axk=Axk+gaussc(l,k,j,it)*z(l)
5093 expfac=expfac+Ax(k,j,iii)*z(k)
5101 C As in the case of ebend, we want to avoid underflows in exponentiation and
5102 C subsequent NaNs and INFs in energy calculation.
5103 C Find the largest exponent
5107 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5111 cd print *,'it=',it,' emin=',emin
5113 C Compute the contribution to SC energy and derivatives
5118 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5119 if(adexp.ne.adexp) adexp=1.0
5122 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5124 cd print *,'j=',j,' expfac=',expfac
5125 escloc_i=escloc_i+expfac
5127 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5131 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5132 & +gaussc(k,2,j,it))*expfac
5139 dersc(1)=dersc(1)/cos(theti)**2
5140 ddersc(1)=ddersc(1)/cos(theti)**2
5143 escloci=-(dlog(escloc_i)-emin)
5145 dersc(j)=dersc(j)/escloc_i
5149 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5154 C------------------------------------------------------------------------------
5155 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5156 implicit real*8 (a-h,o-z)
5157 include 'DIMENSIONS'
5158 include 'COMMON.GEO'
5159 include 'COMMON.LOCAL'
5160 include 'COMMON.IOUNITS'
5161 common /sccalc/ time11,time12,time112,theti,it,nlobit
5162 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5163 double precision contr(maxlob)
5174 z(k)=x(k)-censc(k,j,it)
5180 Axk=Axk+gaussc(l,k,j,it)*z(l)
5186 expfac=expfac+Ax(k,j)*z(k)
5191 C As in the case of ebend, we want to avoid underflows in exponentiation and
5192 C subsequent NaNs and INFs in energy calculation.
5193 C Find the largest exponent
5196 if (emin.gt.contr(j)) emin=contr(j)
5200 C Compute the contribution to SC energy and derivatives
5204 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5205 escloc_i=escloc_i+expfac
5207 dersc(k)=dersc(k)+Ax(k,j)*expfac
5209 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5210 & +gaussc(1,2,j,it))*expfac
5214 dersc(1)=dersc(1)/cos(theti)**2
5215 dersc12=dersc12/cos(theti)**2
5216 escloci=-(dlog(escloc_i)-emin)
5218 dersc(j)=dersc(j)/escloc_i
5220 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5224 c----------------------------------------------------------------------------------
5225 subroutine esc(escloc)
5226 C Calculate the local energy of a side chain and its derivatives in the
5227 C corresponding virtual-bond valence angles THETA and the spherical angles
5228 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5229 C added by Urszula Kozlowska. 07/11/2007
5231 implicit real*8 (a-h,o-z)
5232 include 'DIMENSIONS'
5233 include 'COMMON.GEO'
5234 include 'COMMON.LOCAL'
5235 include 'COMMON.VAR'
5236 include 'COMMON.SCROT'
5237 include 'COMMON.INTERACT'
5238 include 'COMMON.DERIV'
5239 include 'COMMON.CHAIN'
5240 include 'COMMON.IOUNITS'
5241 include 'COMMON.NAMES'
5242 include 'COMMON.FFIELD'
5243 include 'COMMON.CONTROL'
5244 include 'COMMON.VECTORS'
5245 double precision x_prime(3),y_prime(3),z_prime(3)
5246 & , sumene,dsc_i,dp2_i,x(65),
5247 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5248 & de_dxx,de_dyy,de_dzz,de_dt
5249 double precision s1_t,s1_6_t,s2_t,s2_6_t
5251 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5252 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5253 & dt_dCi(3),dt_dCi1(3)
5254 common /sccalc/ time11,time12,time112,theti,it,nlobit
5257 do i=loc_start,loc_end
5258 costtab(i+1) =dcos(theta(i+1))
5259 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5260 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5261 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5262 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5263 cosfac=dsqrt(cosfac2)
5264 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5265 sinfac=dsqrt(sinfac2)
5267 if (it.eq.10) goto 1
5269 C Compute the axes of tghe local cartesian coordinates system; store in
5270 c x_prime, y_prime and z_prime
5277 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5278 C & dc_norm(3,i+nres)
5280 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5281 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5284 z_prime(j) = -uz(j,i-1)
5287 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5288 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5289 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5290 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5291 c & " xy",scalar(x_prime(1),y_prime(1)),
5292 c & " xz",scalar(x_prime(1),z_prime(1)),
5293 c & " yy",scalar(y_prime(1),y_prime(1)),
5294 c & " yz",scalar(y_prime(1),z_prime(1)),
5295 c & " zz",scalar(z_prime(1),z_prime(1))
5297 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5298 C to local coordinate system. Store in xx, yy, zz.
5304 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5305 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5306 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5313 C Compute the energy of the ith side cbain
5315 c write (2,*) "xx",xx," yy",yy," zz",zz
5318 x(j) = sc_parmin(j,it)
5321 Cc diagnostics - remove later
5323 yy1 = dsin(alph(2))*dcos(omeg(2))
5324 zz1 = -dsin(alph(2))*dsin(omeg(2))
5325 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5326 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5328 C," --- ", xx_w,yy_w,zz_w
5331 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5332 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5334 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5335 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5337 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5338 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5339 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5340 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5341 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5343 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5344 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5345 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5346 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5347 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5349 dsc_i = 0.743d0+x(61)
5351 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5352 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5353 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5354 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5355 s1=(1+x(63))/(0.1d0 + dscp1)
5356 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5357 s2=(1+x(65))/(0.1d0 + dscp2)
5358 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5359 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5360 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5361 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5363 c & dscp1,dscp2,sumene
5364 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5365 escloc = escloc + sumene
5366 c write (2,*) "i",i," escloc",sumene,escloc
5369 C This section to check the numerical derivatives of the energy of ith side
5370 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5371 C #define DEBUG in the code to turn it on.
5373 write (2,*) "sumene =",sumene
5377 write (2,*) xx,yy,zz
5378 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5379 de_dxx_num=(sumenep-sumene)/aincr
5381 write (2,*) "xx+ sumene from enesc=",sumenep
5384 write (2,*) xx,yy,zz
5385 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5386 de_dyy_num=(sumenep-sumene)/aincr
5388 write (2,*) "yy+ sumene from enesc=",sumenep
5391 write (2,*) xx,yy,zz
5392 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5393 de_dzz_num=(sumenep-sumene)/aincr
5395 write (2,*) "zz+ sumene from enesc=",sumenep
5396 costsave=cost2tab(i+1)
5397 sintsave=sint2tab(i+1)
5398 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5399 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5400 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5401 de_dt_num=(sumenep-sumene)/aincr
5402 write (2,*) " t+ sumene from enesc=",sumenep
5403 cost2tab(i+1)=costsave
5404 sint2tab(i+1)=sintsave
5405 C End of diagnostics section.
5408 C Compute the gradient of esc
5410 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5411 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5412 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5413 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5414 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5415 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5416 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5417 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5418 pom1=(sumene3*sint2tab(i+1)+sumene1)
5419 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5420 pom2=(sumene4*cost2tab(i+1)+sumene2)
5421 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5422 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5423 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5424 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5426 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5427 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5428 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5430 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5431 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5432 & +(pom1+pom2)*pom_dx
5434 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5437 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5438 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5439 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5441 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5442 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5443 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5444 & +x(59)*zz**2 +x(60)*xx*zz
5445 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5446 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5447 & +(pom1-pom2)*pom_dy
5449 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5452 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5453 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5454 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5455 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5456 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5457 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5458 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5459 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5461 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5464 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5465 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5466 & +pom1*pom_dt1+pom2*pom_dt2
5468 write(2,*), "de_dt = ", de_dt,de_dt_num
5472 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5473 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5474 cosfac2xx=cosfac2*xx
5475 sinfac2yy=sinfac2*yy
5477 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5479 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5481 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5482 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5483 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5484 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5485 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5486 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5487 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5488 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5489 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5490 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5494 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5495 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5498 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5499 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5500 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5502 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5503 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5507 dXX_Ctab(k,i)=dXX_Ci(k)
5508 dXX_C1tab(k,i)=dXX_Ci1(k)
5509 dYY_Ctab(k,i)=dYY_Ci(k)
5510 dYY_C1tab(k,i)=dYY_Ci1(k)
5511 dZZ_Ctab(k,i)=dZZ_Ci(k)
5512 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5513 dXX_XYZtab(k,i)=dXX_XYZ(k)
5514 dYY_XYZtab(k,i)=dYY_XYZ(k)
5515 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5519 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5520 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5521 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5522 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5523 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5525 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5526 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5527 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5528 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5529 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5530 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5531 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5532 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5534 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5535 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5537 C to check gradient call subroutine check_grad
5543 c------------------------------------------------------------------------------
5544 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5546 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5547 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5548 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5549 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5551 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5552 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5554 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5555 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5556 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5557 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5558 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5560 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5561 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5562 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5563 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5564 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5566 dsc_i = 0.743d0+x(61)
5568 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5569 & *(xx*cost2+yy*sint2))
5570 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5571 & *(xx*cost2-yy*sint2))
5572 s1=(1+x(63))/(0.1d0 + dscp1)
5573 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5574 s2=(1+x(65))/(0.1d0 + dscp2)
5575 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5576 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5577 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5582 c------------------------------------------------------------------------------
5583 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5585 C This procedure calculates two-body contact function g(rij) and its derivative:
5588 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5591 C where x=(rij-r0ij)/delta
5593 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5596 double precision rij,r0ij,eps0ij,fcont,fprimcont
5597 double precision x,x2,x4,delta
5601 if (x.lt.-1.0D0) then
5604 else if (x.le.1.0D0) then
5607 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5608 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5615 c------------------------------------------------------------------------------
5616 subroutine splinthet(theti,delta,ss,ssder)
5617 implicit real*8 (a-h,o-z)
5618 include 'DIMENSIONS'
5619 include 'COMMON.VAR'
5620 include 'COMMON.GEO'
5623 if (theti.gt.pipol) then
5624 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5626 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5631 c------------------------------------------------------------------------------
5632 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5634 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5635 double precision ksi,ksi2,ksi3,a1,a2,a3
5636 a1=fprim0*delta/(f1-f0)
5642 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5643 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5646 c------------------------------------------------------------------------------
5647 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5649 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5650 double precision ksi,ksi2,ksi3,a1,a2,a3
5655 a2=3*(f1x-f0x)-2*fprim0x*delta
5656 a3=fprim0x*delta-2*(f1x-f0x)
5657 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5660 C-----------------------------------------------------------------------------
5662 C-----------------------------------------------------------------------------
5663 subroutine etor(etors,edihcnstr)
5664 implicit real*8 (a-h,o-z)
5665 include 'DIMENSIONS'
5666 include 'COMMON.VAR'
5667 include 'COMMON.GEO'
5668 include 'COMMON.LOCAL'
5669 include 'COMMON.TORSION'
5670 include 'COMMON.INTERACT'
5671 include 'COMMON.DERIV'
5672 include 'COMMON.CHAIN'
5673 include 'COMMON.NAMES'
5674 include 'COMMON.IOUNITS'
5675 include 'COMMON.FFIELD'
5676 include 'COMMON.TORCNSTR'
5677 include 'COMMON.CONTROL'
5679 C Set lprn=.true. for debugging
5683 do i=iphi_start,iphi_end
5685 itori=itortyp(itype(i-2))
5686 itori1=itortyp(itype(i-1))
5689 C Proline-Proline pair is a special case...
5690 if (itori.eq.3 .and. itori1.eq.3) then
5691 if (phii.gt.-dwapi3) then
5693 fac=1.0D0/(1.0D0-cosphi)
5694 etorsi=v1(1,3,3)*fac
5695 etorsi=etorsi+etorsi
5696 etors=etors+etorsi-v1(1,3,3)
5697 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5698 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5701 v1ij=v1(j+1,itori,itori1)
5702 v2ij=v2(j+1,itori,itori1)
5705 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5706 if (energy_dec) etors_ii=etors_ii+
5707 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5708 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5712 v1ij=v1(j,itori,itori1)
5713 v2ij=v2(j,itori,itori1)
5716 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5717 if (energy_dec) etors_ii=etors_ii+
5718 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5719 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5722 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5725 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5726 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5727 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5728 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5729 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5731 ! 6/20/98 - dihedral angle constraints
5734 itori=idih_constr(i)
5737 if (difi.gt.drange(i)) then
5739 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5740 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5741 else if (difi.lt.-drange(i)) then
5743 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5744 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5746 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5747 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5749 ! write (iout,*) 'edihcnstr',edihcnstr
5752 c------------------------------------------------------------------------------
5753 subroutine etor_d(etors_d)
5757 c----------------------------------------------------------------------------
5759 subroutine etor(etors,edihcnstr)
5760 implicit real*8 (a-h,o-z)
5761 include 'DIMENSIONS'
5762 include 'COMMON.VAR'
5763 include 'COMMON.GEO'
5764 include 'COMMON.LOCAL'
5765 include 'COMMON.TORSION'
5766 include 'COMMON.INTERACT'
5767 include 'COMMON.DERIV'
5768 include 'COMMON.CHAIN'
5769 include 'COMMON.NAMES'
5770 include 'COMMON.IOUNITS'
5771 include 'COMMON.FFIELD'
5772 include 'COMMON.TORCNSTR'
5773 include 'COMMON.CONTROL'
5775 C Set lprn=.true. for debugging
5779 do i=iphi_start,iphi_end
5781 itori=itortyp(itype(i-2))
5782 itori1=itortyp(itype(i-1))
5785 C Regular cosine and sine terms
5786 do j=1,nterm(itori,itori1)
5787 v1ij=v1(j,itori,itori1)
5788 v2ij=v2(j,itori,itori1)
5791 etors=etors+v1ij*cosphi+v2ij*sinphi
5792 if (energy_dec) etors_ii=etors_ii+
5793 & v1ij*cosphi+v2ij*sinphi
5794 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5798 C E = SUM ----------------------------------- - v1
5799 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5801 cosphi=dcos(0.5d0*phii)
5802 sinphi=dsin(0.5d0*phii)
5803 do j=1,nlor(itori,itori1)
5804 vl1ij=vlor1(j,itori,itori1)
5805 vl2ij=vlor2(j,itori,itori1)
5806 vl3ij=vlor3(j,itori,itori1)
5807 pom=vl2ij*cosphi+vl3ij*sinphi
5808 pom1=1.0d0/(pom*pom+1.0d0)
5809 etors=etors+vl1ij*pom1
5810 if (energy_dec) etors_ii=etors_ii+
5813 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5815 C Subtract the constant term
5816 etors=etors-v0(itori,itori1)
5817 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5818 & 'etor',i,etors_ii-v0(itori,itori1)
5820 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5821 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5822 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5823 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5824 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5826 ! 6/20/98 - dihedral angle constraints
5828 c do i=1,ndih_constr
5829 do i=idihconstr_start,idihconstr_end
5830 itori=idih_constr(i)
5832 difi=pinorm(phii-phi0(i))
5833 if (difi.gt.drange(i)) then
5835 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5836 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5837 else if (difi.lt.-drange(i)) then
5839 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5840 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5844 c write (iout,*) "gloci", gloc(i-3,icg)
5845 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5846 cd & rad2deg*phi0(i), rad2deg*drange(i),
5847 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5849 cd write (iout,*) 'edihcnstr',edihcnstr
5852 c----------------------------------------------------------------------------
5853 subroutine etor_d(etors_d)
5854 C 6/23/01 Compute double torsional energy
5855 implicit real*8 (a-h,o-z)
5856 include 'DIMENSIONS'
5857 include 'COMMON.VAR'
5858 include 'COMMON.GEO'
5859 include 'COMMON.LOCAL'
5860 include 'COMMON.TORSION'
5861 include 'COMMON.INTERACT'
5862 include 'COMMON.DERIV'
5863 include 'COMMON.CHAIN'
5864 include 'COMMON.NAMES'
5865 include 'COMMON.IOUNITS'
5866 include 'COMMON.FFIELD'
5867 include 'COMMON.TORCNSTR'
5869 C Set lprn=.true. for debugging
5873 do i=iphid_start,iphid_end
5874 itori=itortyp(itype(i-2))
5875 itori1=itortyp(itype(i-1))
5876 itori2=itortyp(itype(i))
5881 do j=1,ntermd_1(itori,itori1,itori2)
5882 v1cij=v1c(1,j,itori,itori1,itori2)
5883 v1sij=v1s(1,j,itori,itori1,itori2)
5884 v2cij=v1c(2,j,itori,itori1,itori2)
5885 v2sij=v1s(2,j,itori,itori1,itori2)
5886 cosphi1=dcos(j*phii)
5887 sinphi1=dsin(j*phii)
5888 cosphi2=dcos(j*phii1)
5889 sinphi2=dsin(j*phii1)
5890 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5891 & v2cij*cosphi2+v2sij*sinphi2
5892 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5893 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5895 do k=2,ntermd_2(itori,itori1,itori2)
5897 v1cdij = v2c(k,l,itori,itori1,itori2)
5898 v2cdij = v2c(l,k,itori,itori1,itori2)
5899 v1sdij = v2s(k,l,itori,itori1,itori2)
5900 v2sdij = v2s(l,k,itori,itori1,itori2)
5901 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5902 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5903 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5904 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5905 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5906 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5907 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5908 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5909 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5910 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5913 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5914 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5915 c write (iout,*) "gloci", gloc(i-3,icg)
5920 c------------------------------------------------------------------------------
5921 subroutine eback_sc_corr(esccor)
5922 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5923 c conformational states; temporarily implemented as differences
5924 c between UNRES torsional potentials (dependent on three types of
5925 c residues) and the torsional potentials dependent on all 20 types
5926 c of residues computed from AM1 energy surfaces of terminally-blocked
5927 c amino-acid residues.
5928 implicit real*8 (a-h,o-z)
5929 include 'DIMENSIONS'
5930 include 'COMMON.VAR'
5931 include 'COMMON.GEO'
5932 include 'COMMON.LOCAL'
5933 include 'COMMON.TORSION'
5934 include 'COMMON.SCCOR'
5935 include 'COMMON.INTERACT'
5936 include 'COMMON.DERIV'
5937 include 'COMMON.CHAIN'
5938 include 'COMMON.NAMES'
5939 include 'COMMON.IOUNITS'
5940 include 'COMMON.FFIELD'
5941 include 'COMMON.CONTROL'
5943 C Set lprn=.true. for debugging
5946 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5948 do i=itau_start,itau_end
5950 isccori=isccortyp(itype(i-2))
5951 isccori1=isccortyp(itype(i-1))
5953 cccc Added 9 May 2012
5954 cc Tauangle is torsional engle depending on the value of first digit
5955 c(see comment below)
5956 cc Omicron is flat angle depending on the value of first digit
5957 c(see comment below)
5960 do intertyp=1,3 !intertyp
5961 cc Added 09 May 2012 (Adasko)
5962 cc Intertyp means interaction type of backbone mainchain correlation:
5963 c 1 = SC...Ca...Ca...Ca
5964 c 2 = Ca...Ca...Ca...SC
5965 c 3 = SC...Ca...Ca...SCi
5967 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5968 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
5969 & (itype(i-1).eq.21)))
5970 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5971 & .or.(itype(i-2).eq.21)))
5972 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5973 & (itype(i-1).eq.21)))) cycle
5974 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
5975 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
5977 do j=1,nterm_sccor(isccori,isccori1)
5978 v1ij=v1sccor(j,intertyp,isccori,isccori1)
5979 v2ij=v2sccor(j,intertyp,isccori,isccori1)
5980 cosphi=dcos(j*tauangle(intertyp,i))
5981 sinphi=dsin(j*tauangle(intertyp,i))
5982 esccor=esccor+v1ij*cosphi+v2ij*sinphi
5983 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5985 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
5986 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
5987 c &gloc_sc(intertyp,i-3,icg)
5989 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5990 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5991 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
5992 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
5993 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
5997 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6001 c----------------------------------------------------------------------------
6002 subroutine multibody(ecorr)
6003 C This subroutine calculates multi-body contributions to energy following
6004 C the idea of Skolnick et al. If side chains I and J make a contact and
6005 C at the same time side chains I+1 and J+1 make a contact, an extra
6006 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6007 implicit real*8 (a-h,o-z)
6008 include 'DIMENSIONS'
6009 include 'COMMON.IOUNITS'
6010 include 'COMMON.DERIV'
6011 include 'COMMON.INTERACT'
6012 include 'COMMON.CONTACTS'
6013 double precision gx(3),gx1(3)
6016 C Set lprn=.true. for debugging
6020 write (iout,'(a)') 'Contact function values:'
6022 write (iout,'(i2,20(1x,i2,f10.5))')
6023 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6038 num_conti=num_cont(i)
6039 num_conti1=num_cont(i1)
6044 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6045 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6046 cd & ' ishift=',ishift
6047 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6048 C The system gains extra energy.
6049 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6050 endif ! j1==j+-ishift
6059 c------------------------------------------------------------------------------
6060 double precision function esccorr(i,j,k,l,jj,kk)
6061 implicit real*8 (a-h,o-z)
6062 include 'DIMENSIONS'
6063 include 'COMMON.IOUNITS'
6064 include 'COMMON.DERIV'
6065 include 'COMMON.INTERACT'
6066 include 'COMMON.CONTACTS'
6067 double precision gx(3),gx1(3)
6072 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6073 C Calculate the multi-body contribution to energy.
6074 C Calculate multi-body contributions to the gradient.
6075 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6076 cd & k,l,(gacont(m,kk,k),m=1,3)
6078 gx(m) =ekl*gacont(m,jj,i)
6079 gx1(m)=eij*gacont(m,kk,k)
6080 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6081 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6082 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6083 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6087 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6092 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6098 c------------------------------------------------------------------------------
6099 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6100 C This subroutine calculates multi-body contributions to hydrogen-bonding
6101 implicit real*8 (a-h,o-z)
6102 include 'DIMENSIONS'
6103 include 'COMMON.IOUNITS'
6106 parameter (max_cont=maxconts)
6107 parameter (max_dim=26)
6108 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6109 double precision zapas(max_dim,maxconts,max_fg_procs),
6110 & zapas_recv(max_dim,maxconts,max_fg_procs)
6111 common /przechowalnia/ zapas
6112 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6113 & status_array(MPI_STATUS_SIZE,maxconts*2)
6115 include 'COMMON.SETUP'
6116 include 'COMMON.FFIELD'
6117 include 'COMMON.DERIV'
6118 include 'COMMON.INTERACT'
6119 include 'COMMON.CONTACTS'
6120 include 'COMMON.CONTROL'
6121 include 'COMMON.LOCAL'
6122 double precision gx(3),gx1(3),time00
6125 C Set lprn=.true. for debugging
6130 if (nfgtasks.le.1) goto 30
6132 write (iout,'(a)') 'Contact function values before RECEIVE:'
6134 write (iout,'(2i3,50(1x,i2,f5.2))')
6135 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6136 & j=1,num_cont_hb(i))
6140 do i=1,ntask_cont_from
6143 do i=1,ntask_cont_to
6146 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6148 C Make the list of contacts to send to send to other procesors
6149 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6151 do i=iturn3_start,iturn3_end
6152 c write (iout,*) "make contact list turn3",i," num_cont",
6154 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6156 do i=iturn4_start,iturn4_end
6157 c write (iout,*) "make contact list turn4",i," num_cont",
6159 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6163 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6165 do j=1,num_cont_hb(i)
6168 iproc=iint_sent_local(k,jjc,ii)
6169 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6170 if (iproc.gt.0) then
6171 ncont_sent(iproc)=ncont_sent(iproc)+1
6172 nn=ncont_sent(iproc)
6174 zapas(2,nn,iproc)=jjc
6175 zapas(3,nn,iproc)=facont_hb(j,i)
6176 zapas(4,nn,iproc)=ees0p(j,i)
6177 zapas(5,nn,iproc)=ees0m(j,i)
6178 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6179 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6180 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6181 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6182 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6183 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6184 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6185 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6186 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6187 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6188 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6189 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6190 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6191 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6192 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6193 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6194 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6195 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6196 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6197 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6198 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6205 & "Numbers of contacts to be sent to other processors",
6206 & (ncont_sent(i),i=1,ntask_cont_to)
6207 write (iout,*) "Contacts sent"
6208 do ii=1,ntask_cont_to
6210 iproc=itask_cont_to(ii)
6211 write (iout,*) nn," contacts to processor",iproc,
6212 & " of CONT_TO_COMM group"
6214 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6222 CorrelID1=nfgtasks+fg_rank+1
6224 C Receive the numbers of needed contacts from other processors
6225 do ii=1,ntask_cont_from
6226 iproc=itask_cont_from(ii)
6228 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6229 & FG_COMM,req(ireq),IERR)
6231 c write (iout,*) "IRECV ended"
6233 C Send the number of contacts needed by other processors
6234 do ii=1,ntask_cont_to
6235 iproc=itask_cont_to(ii)
6237 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6238 & FG_COMM,req(ireq),IERR)
6240 c write (iout,*) "ISEND ended"
6241 c write (iout,*) "number of requests (nn)",ireq
6244 & call MPI_Waitall(ireq,req,status_array,ierr)
6246 c & "Numbers of contacts to be received from other processors",
6247 c & (ncont_recv(i),i=1,ntask_cont_from)
6251 do ii=1,ntask_cont_from
6252 iproc=itask_cont_from(ii)
6254 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6255 c & " of CONT_TO_COMM group"
6259 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6260 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6261 c write (iout,*) "ireq,req",ireq,req(ireq)
6264 C Send the contacts to processors that need them
6265 do ii=1,ntask_cont_to
6266 iproc=itask_cont_to(ii)
6268 c write (iout,*) nn," contacts to processor",iproc,
6269 c & " of CONT_TO_COMM group"
6272 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6273 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6274 c write (iout,*) "ireq,req",ireq,req(ireq)
6276 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6280 c write (iout,*) "number of requests (contacts)",ireq
6281 c write (iout,*) "req",(req(i),i=1,4)
6284 & call MPI_Waitall(ireq,req,status_array,ierr)
6285 do iii=1,ntask_cont_from
6286 iproc=itask_cont_from(iii)
6289 write (iout,*) "Received",nn," contacts from processor",iproc,
6290 & " of CONT_FROM_COMM group"
6293 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6298 ii=zapas_recv(1,i,iii)
6299 c Flag the received contacts to prevent double-counting
6300 jj=-zapas_recv(2,i,iii)
6301 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6303 nnn=num_cont_hb(ii)+1
6306 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6307 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6308 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6309 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6310 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6311 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6312 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6313 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6314 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6315 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6316 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6317 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6318 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6319 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6320 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6321 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6322 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6323 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6324 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6325 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6326 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6327 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6328 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6329 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6334 write (iout,'(a)') 'Contact function values after receive:'
6336 write (iout,'(2i3,50(1x,i3,f5.2))')
6337 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6338 & j=1,num_cont_hb(i))
6345 write (iout,'(a)') 'Contact function values:'
6347 write (iout,'(2i3,50(1x,i3,f5.2))')
6348 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6349 & j=1,num_cont_hb(i))
6353 C Remove the loop below after debugging !!!
6360 C Calculate the local-electrostatic correlation terms
6361 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6363 num_conti=num_cont_hb(i)
6364 num_conti1=num_cont_hb(i+1)
6371 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6372 c & ' jj=',jj,' kk=',kk
6373 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6374 & .or. j.lt.0 .and. j1.gt.0) .and.
6375 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6376 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6377 C The system gains extra energy.
6378 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6379 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6380 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6382 else if (j1.eq.j) then
6383 C Contacts I-J and I-(J+1) occur simultaneously.
6384 C The system loses extra energy.
6385 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6390 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6391 c & ' jj=',jj,' kk=',kk
6393 C Contacts I-J and (I+1)-J occur simultaneously.
6394 C The system loses extra energy.
6395 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6402 c------------------------------------------------------------------------------
6403 subroutine add_hb_contact(ii,jj,itask)
6404 implicit real*8 (a-h,o-z)
6405 include "DIMENSIONS"
6406 include "COMMON.IOUNITS"
6409 parameter (max_cont=maxconts)
6410 parameter (max_dim=26)
6411 include "COMMON.CONTACTS"
6412 double precision zapas(max_dim,maxconts,max_fg_procs),
6413 & zapas_recv(max_dim,maxconts,max_fg_procs)
6414 common /przechowalnia/ zapas
6415 integer i,j,ii,jj,iproc,itask(4),nn
6416 c write (iout,*) "itask",itask
6419 if (iproc.gt.0) then
6420 do j=1,num_cont_hb(ii)
6422 c write (iout,*) "i",ii," j",jj," jjc",jjc
6424 ncont_sent(iproc)=ncont_sent(iproc)+1
6425 nn=ncont_sent(iproc)
6426 zapas(1,nn,iproc)=ii
6427 zapas(2,nn,iproc)=jjc
6428 zapas(3,nn,iproc)=facont_hb(j,ii)
6429 zapas(4,nn,iproc)=ees0p(j,ii)
6430 zapas(5,nn,iproc)=ees0m(j,ii)
6431 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6432 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6433 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6434 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6435 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6436 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6437 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6438 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6439 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6440 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6441 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6442 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6443 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6444 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6445 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6446 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6447 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6448 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6449 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6450 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6451 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6459 c------------------------------------------------------------------------------
6460 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6462 C This subroutine calculates multi-body contributions to hydrogen-bonding
6463 implicit real*8 (a-h,o-z)
6464 include 'DIMENSIONS'
6465 include 'COMMON.IOUNITS'
6468 parameter (max_cont=maxconts)
6469 parameter (max_dim=70)
6470 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6471 double precision zapas(max_dim,maxconts,max_fg_procs),
6472 & zapas_recv(max_dim,maxconts,max_fg_procs)
6473 common /przechowalnia/ zapas
6474 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6475 & status_array(MPI_STATUS_SIZE,maxconts*2)
6477 include 'COMMON.SETUP'
6478 include 'COMMON.FFIELD'
6479 include 'COMMON.DERIV'
6480 include 'COMMON.LOCAL'
6481 include 'COMMON.INTERACT'
6482 include 'COMMON.CONTACTS'
6483 include 'COMMON.CHAIN'
6484 include 'COMMON.CONTROL'
6485 double precision gx(3),gx1(3)
6486 integer num_cont_hb_old(maxres)
6488 double precision eello4,eello5,eelo6,eello_turn6
6489 external eello4,eello5,eello6,eello_turn6
6490 C Set lprn=.true. for debugging
6495 num_cont_hb_old(i)=num_cont_hb(i)
6499 if (nfgtasks.le.1) goto 30
6501 write (iout,'(a)') 'Contact function values before RECEIVE:'
6503 write (iout,'(2i3,50(1x,i2,f5.2))')
6504 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6505 & j=1,num_cont_hb(i))
6509 do i=1,ntask_cont_from
6512 do i=1,ntask_cont_to
6515 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6517 C Make the list of contacts to send to send to other procesors
6518 do i=iturn3_start,iturn3_end
6519 c write (iout,*) "make contact list turn3",i," num_cont",
6521 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6523 do i=iturn4_start,iturn4_end
6524 c write (iout,*) "make contact list turn4",i," num_cont",
6526 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6530 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6532 do j=1,num_cont_hb(i)
6535 iproc=iint_sent_local(k,jjc,ii)
6536 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6537 if (iproc.ne.0) then
6538 ncont_sent(iproc)=ncont_sent(iproc)+1
6539 nn=ncont_sent(iproc)
6541 zapas(2,nn,iproc)=jjc
6542 zapas(3,nn,iproc)=d_cont(j,i)
6546 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6551 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6559 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6570 & "Numbers of contacts to be sent to other processors",
6571 & (ncont_sent(i),i=1,ntask_cont_to)
6572 write (iout,*) "Contacts sent"
6573 do ii=1,ntask_cont_to
6575 iproc=itask_cont_to(ii)
6576 write (iout,*) nn," contacts to processor",iproc,
6577 & " of CONT_TO_COMM group"
6579 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6587 CorrelID1=nfgtasks+fg_rank+1
6589 C Receive the numbers of needed contacts from other processors
6590 do ii=1,ntask_cont_from
6591 iproc=itask_cont_from(ii)
6593 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6594 & FG_COMM,req(ireq),IERR)
6596 c write (iout,*) "IRECV ended"
6598 C Send the number of contacts needed by other processors
6599 do ii=1,ntask_cont_to
6600 iproc=itask_cont_to(ii)
6602 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6603 & FG_COMM,req(ireq),IERR)
6605 c write (iout,*) "ISEND ended"
6606 c write (iout,*) "number of requests (nn)",ireq
6609 & call MPI_Waitall(ireq,req,status_array,ierr)
6611 c & "Numbers of contacts to be received from other processors",
6612 c & (ncont_recv(i),i=1,ntask_cont_from)
6616 do ii=1,ntask_cont_from
6617 iproc=itask_cont_from(ii)
6619 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6620 c & " of CONT_TO_COMM group"
6624 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6625 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6626 c write (iout,*) "ireq,req",ireq,req(ireq)
6629 C Send the contacts to processors that need them
6630 do ii=1,ntask_cont_to
6631 iproc=itask_cont_to(ii)
6633 c write (iout,*) nn," contacts to processor",iproc,
6634 c & " of CONT_TO_COMM group"
6637 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6638 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6639 c write (iout,*) "ireq,req",ireq,req(ireq)
6641 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6645 c write (iout,*) "number of requests (contacts)",ireq
6646 c write (iout,*) "req",(req(i),i=1,4)
6649 & call MPI_Waitall(ireq,req,status_array,ierr)
6650 do iii=1,ntask_cont_from
6651 iproc=itask_cont_from(iii)
6654 write (iout,*) "Received",nn," contacts from processor",iproc,
6655 & " of CONT_FROM_COMM group"
6658 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6663 ii=zapas_recv(1,i,iii)
6664 c Flag the received contacts to prevent double-counting
6665 jj=-zapas_recv(2,i,iii)
6666 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6668 nnn=num_cont_hb(ii)+1
6671 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6675 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6680 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6688 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6697 write (iout,'(a)') 'Contact function values after receive:'
6699 write (iout,'(2i3,50(1x,i3,5f6.3))')
6700 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6701 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6708 write (iout,'(a)') 'Contact function values:'
6710 write (iout,'(2i3,50(1x,i2,5f6.3))')
6711 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6712 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6718 C Remove the loop below after debugging !!!
6725 C Calculate the dipole-dipole interaction energies
6726 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6727 do i=iatel_s,iatel_e+1
6728 num_conti=num_cont_hb(i)
6737 C Calculate the local-electrostatic correlation terms
6738 c write (iout,*) "gradcorr5 in eello5 before loop"
6740 c write (iout,'(i5,3f10.5)')
6741 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6743 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6744 c write (iout,*) "corr loop i",i
6746 num_conti=num_cont_hb(i)
6747 num_conti1=num_cont_hb(i+1)
6754 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6755 c & ' jj=',jj,' kk=',kk
6756 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6757 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6758 & .or. j.lt.0 .and. j1.gt.0) .and.
6759 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6760 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6761 C The system gains extra energy.
6763 sqd1=dsqrt(d_cont(jj,i))
6764 sqd2=dsqrt(d_cont(kk,i1))
6765 sred_geom = sqd1*sqd2
6766 IF (sred_geom.lt.cutoff_corr) THEN
6767 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6769 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6770 cd & ' jj=',jj,' kk=',kk
6771 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6772 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6774 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6775 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6778 cd write (iout,*) 'sred_geom=',sred_geom,
6779 cd & ' ekont=',ekont,' fprim=',fprimcont,
6780 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6781 cd write (iout,*) "g_contij",g_contij
6782 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6783 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6784 call calc_eello(i,jp,i+1,jp1,jj,kk)
6785 if (wcorr4.gt.0.0d0)
6786 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6787 if (energy_dec.and.wcorr4.gt.0.0d0)
6788 1 write (iout,'(a6,4i5,0pf7.3)')
6789 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6790 c write (iout,*) "gradcorr5 before eello5"
6792 c write (iout,'(i5,3f10.5)')
6793 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6795 if (wcorr5.gt.0.0d0)
6796 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6797 c write (iout,*) "gradcorr5 after eello5"
6799 c write (iout,'(i5,3f10.5)')
6800 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6802 if (energy_dec.and.wcorr5.gt.0.0d0)
6803 1 write (iout,'(a6,4i5,0pf7.3)')
6804 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6805 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6806 cd write(2,*)'ijkl',i,jp,i+1,jp1
6807 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6808 & .or. wturn6.eq.0.0d0))then
6809 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6810 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6811 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6812 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6813 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6814 cd & 'ecorr6=',ecorr6
6815 cd write (iout,'(4e15.5)') sred_geom,
6816 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6817 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6818 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6819 else if (wturn6.gt.0.0d0
6820 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6821 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6822 eturn6=eturn6+eello_turn6(i,jj,kk)
6823 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6824 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6825 cd write (2,*) 'multibody_eello:eturn6',eturn6
6834 num_cont_hb(i)=num_cont_hb_old(i)
6836 c write (iout,*) "gradcorr5 in eello5"
6838 c write (iout,'(i5,3f10.5)')
6839 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6843 c------------------------------------------------------------------------------
6844 subroutine add_hb_contact_eello(ii,jj,itask)
6845 implicit real*8 (a-h,o-z)
6846 include "DIMENSIONS"
6847 include "COMMON.IOUNITS"
6850 parameter (max_cont=maxconts)
6851 parameter (max_dim=70)
6852 include "COMMON.CONTACTS"
6853 double precision zapas(max_dim,maxconts,max_fg_procs),
6854 & zapas_recv(max_dim,maxconts,max_fg_procs)
6855 common /przechowalnia/ zapas
6856 integer i,j,ii,jj,iproc,itask(4),nn
6857 c write (iout,*) "itask",itask
6860 if (iproc.gt.0) then
6861 do j=1,num_cont_hb(ii)
6863 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6865 ncont_sent(iproc)=ncont_sent(iproc)+1
6866 nn=ncont_sent(iproc)
6867 zapas(1,nn,iproc)=ii
6868 zapas(2,nn,iproc)=jjc
6869 zapas(3,nn,iproc)=d_cont(j,ii)
6873 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6878 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6886 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6898 c------------------------------------------------------------------------------
6899 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6900 implicit real*8 (a-h,o-z)
6901 include 'DIMENSIONS'
6902 include 'COMMON.IOUNITS'
6903 include 'COMMON.DERIV'
6904 include 'COMMON.INTERACT'
6905 include 'COMMON.CONTACTS'
6906 double precision gx(3),gx1(3)
6916 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6917 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6918 C Following 4 lines for diagnostics.
6923 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6924 c & 'Contacts ',i,j,
6925 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6926 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6928 C Calculate the multi-body contribution to energy.
6929 c ecorr=ecorr+ekont*ees
6930 C Calculate multi-body contributions to the gradient.
6931 coeffpees0pij=coeffp*ees0pij
6932 coeffmees0mij=coeffm*ees0mij
6933 coeffpees0pkl=coeffp*ees0pkl
6934 coeffmees0mkl=coeffm*ees0mkl
6936 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6937 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6938 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6939 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6940 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6941 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6942 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6943 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6944 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6945 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6946 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6947 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6948 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6949 & coeffmees0mij*gacontm_hb2(ll,kk,k))
6950 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6951 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6952 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
6953 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6954 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6955 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6956 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6957 & coeffmees0mij*gacontm_hb3(ll,kk,k))
6958 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6959 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6960 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6965 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6966 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
6967 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6968 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6973 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6974 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
6975 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6976 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6979 c write (iout,*) "ehbcorr",ekont*ees
6984 C---------------------------------------------------------------------------
6985 subroutine dipole(i,j,jj)
6986 implicit real*8 (a-h,o-z)
6987 include 'DIMENSIONS'
6988 include 'COMMON.IOUNITS'
6989 include 'COMMON.CHAIN'
6990 include 'COMMON.FFIELD'
6991 include 'COMMON.DERIV'
6992 include 'COMMON.INTERACT'
6993 include 'COMMON.CONTACTS'
6994 include 'COMMON.TORSION'
6995 include 'COMMON.VAR'
6996 include 'COMMON.GEO'
6997 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
6999 iti1 = itortyp(itype(i+1))
7000 if (j.lt.nres-1) then
7001 itj1 = itortyp(itype(j+1))
7006 dipi(iii,1)=Ub2(iii,i)
7007 dipderi(iii)=Ub2der(iii,i)
7008 dipi(iii,2)=b1(iii,iti1)
7009 dipj(iii,1)=Ub2(iii,j)
7010 dipderj(iii)=Ub2der(iii,j)
7011 dipj(iii,2)=b1(iii,itj1)
7015 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7018 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7025 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7029 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7034 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7035 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7037 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7039 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7041 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7046 C---------------------------------------------------------------------------
7047 subroutine calc_eello(i,j,k,l,jj,kk)
7049 C This subroutine computes matrices and vectors needed to calculate
7050 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7052 implicit real*8 (a-h,o-z)
7053 include 'DIMENSIONS'
7054 include 'COMMON.IOUNITS'
7055 include 'COMMON.CHAIN'
7056 include 'COMMON.DERIV'
7057 include 'COMMON.INTERACT'
7058 include 'COMMON.CONTACTS'
7059 include 'COMMON.TORSION'
7060 include 'COMMON.VAR'
7061 include 'COMMON.GEO'
7062 include 'COMMON.FFIELD'
7063 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7064 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7067 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7068 cd & ' jj=',jj,' kk=',kk
7069 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7070 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7071 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7074 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7075 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7078 call transpose2(aa1(1,1),aa1t(1,1))
7079 call transpose2(aa2(1,1),aa2t(1,1))
7082 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7083 & aa1tder(1,1,lll,kkk))
7084 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7085 & aa2tder(1,1,lll,kkk))
7089 C parallel orientation of the two CA-CA-CA frames.
7091 iti=itortyp(itype(i))
7095 itk1=itortyp(itype(k+1))
7096 itj=itortyp(itype(j))
7097 if (l.lt.nres-1) then
7098 itl1=itortyp(itype(l+1))
7102 C A1 kernel(j+1) A2T
7104 cd write (iout,'(3f10.5,5x,3f10.5)')
7105 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7107 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7108 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7109 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7110 C Following matrices are needed only for 6-th order cumulants
7111 IF (wcorr6.gt.0.0d0) THEN
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.,EUgC(1,1,l),EUgCder(1,1,l),
7114 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7115 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7116 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7117 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7118 & ADtEAderx(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.,DtUg2EUg(1,1,l),
7122 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7123 & ADtEA1derx(1,1,1,1,1,1))
7125 C End 6-th order cumulants
7128 cd write (2,*) 'In calc_eello6'
7130 cd write (2,*) 'iii=',iii
7132 cd write (2,*) 'kkk=',kkk
7134 cd write (2,'(3(2f10.5),5x)')
7135 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7140 call transpose2(EUgder(1,1,k),auxmat(1,1))
7141 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7142 call transpose2(EUg(1,1,k),auxmat(1,1))
7143 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7144 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7148 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7149 & EAEAderx(1,1,lll,kkk,iii,1))
7153 C A1T kernel(i+1) A2
7154 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7155 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7156 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7157 C Following matrices are needed only for 6-th order cumulants
7158 IF (wcorr6.gt.0.0d0) THEN
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.,EUgC(1,1,k),EUgCder(1,1,k),
7161 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7162 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7163 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7164 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7165 & ADtEAderx(1,1,1,1,1,2))
7166 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7167 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7168 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7169 & ADtEA1derx(1,1,1,1,1,2))
7171 C End 6-th order cumulants
7172 call transpose2(EUgder(1,1,l),auxmat(1,1))
7173 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7174 call transpose2(EUg(1,1,l),auxmat(1,1))
7175 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7176 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7180 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7181 & EAEAderx(1,1,lll,kkk,iii,2))
7186 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7187 C They are needed only when the fifth- or the sixth-order cumulants are
7189 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7190 call transpose2(AEA(1,1,1),auxmat(1,1))
7191 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7192 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7193 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7194 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7195 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7196 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7197 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7198 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7199 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7200 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7201 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7202 call transpose2(AEA(1,1,2),auxmat(1,1))
7203 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7204 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7205 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7206 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7207 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7208 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7209 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7210 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7211 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7212 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7213 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7214 C Calculate the Cartesian derivatives of the vectors.
7218 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7219 call matvec2(auxmat(1,1),b1(1,iti),
7220 & AEAb1derx(1,lll,kkk,iii,1,1))
7221 call matvec2(auxmat(1,1),Ub2(1,i),
7222 & AEAb2derx(1,lll,kkk,iii,1,1))
7223 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7224 & AEAb1derx(1,lll,kkk,iii,2,1))
7225 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7226 & AEAb2derx(1,lll,kkk,iii,2,1))
7227 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7228 call matvec2(auxmat(1,1),b1(1,itj),
7229 & AEAb1derx(1,lll,kkk,iii,1,2))
7230 call matvec2(auxmat(1,1),Ub2(1,j),
7231 & AEAb2derx(1,lll,kkk,iii,1,2))
7232 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7233 & AEAb1derx(1,lll,kkk,iii,2,2))
7234 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7235 & AEAb2derx(1,lll,kkk,iii,2,2))
7242 C Antiparallel orientation of the two CA-CA-CA frames.
7244 iti=itortyp(itype(i))
7248 itk1=itortyp(itype(k+1))
7249 itl=itortyp(itype(l))
7250 itj=itortyp(itype(j))
7251 if (j.lt.nres-1) then
7252 itj1=itortyp(itype(j+1))
7256 C A2 kernel(j-1)T A1T
7257 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7258 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7259 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7260 C Following matrices are needed only for 6-th order cumulants
7261 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7262 & j.eq.i+4 .and. l.eq.i+3)) THEN
7263 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7264 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7265 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7266 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7267 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7268 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7269 & ADtEAderx(1,1,1,1,1,1))
7270 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7271 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7272 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7273 & ADtEA1derx(1,1,1,1,1,1))
7275 C End 6-th order cumulants
7276 call transpose2(EUgder(1,1,k),auxmat(1,1))
7277 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7278 call transpose2(EUg(1,1,k),auxmat(1,1))
7279 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7280 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7284 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7285 & EAEAderx(1,1,lll,kkk,iii,1))
7289 C A2T kernel(i+1)T A1
7290 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7291 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7292 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7293 C Following matrices are needed only for 6-th order cumulants
7294 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7295 & j.eq.i+4 .and. l.eq.i+3)) THEN
7296 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7297 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7298 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7299 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7300 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7301 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7302 & ADtEAderx(1,1,1,1,1,2))
7303 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7304 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7305 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7306 & ADtEA1derx(1,1,1,1,1,2))
7308 C End 6-th order cumulants
7309 call transpose2(EUgder(1,1,j),auxmat(1,1))
7310 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7311 call transpose2(EUg(1,1,j),auxmat(1,1))
7312 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7313 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7317 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7318 & EAEAderx(1,1,lll,kkk,iii,2))
7323 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7324 C They are needed only when the fifth- or the sixth-order cumulants are
7326 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7327 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7328 call transpose2(AEA(1,1,1),auxmat(1,1))
7329 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7330 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7331 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7332 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7333 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7334 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7335 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7336 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7337 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7338 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7339 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7340 call transpose2(AEA(1,1,2),auxmat(1,1))
7341 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7342 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7343 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7344 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7345 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7346 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7347 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7348 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7349 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7350 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7351 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7352 C Calculate the Cartesian derivatives of the vectors.
7356 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7357 call matvec2(auxmat(1,1),b1(1,iti),
7358 & AEAb1derx(1,lll,kkk,iii,1,1))
7359 call matvec2(auxmat(1,1),Ub2(1,i),
7360 & AEAb2derx(1,lll,kkk,iii,1,1))
7361 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7362 & AEAb1derx(1,lll,kkk,iii,2,1))
7363 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7364 & AEAb2derx(1,lll,kkk,iii,2,1))
7365 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7366 call matvec2(auxmat(1,1),b1(1,itl),
7367 & AEAb1derx(1,lll,kkk,iii,1,2))
7368 call matvec2(auxmat(1,1),Ub2(1,l),
7369 & AEAb2derx(1,lll,kkk,iii,1,2))
7370 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7371 & AEAb1derx(1,lll,kkk,iii,2,2))
7372 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7373 & AEAb2derx(1,lll,kkk,iii,2,2))
7382 C---------------------------------------------------------------------------
7383 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7384 & KK,KKderg,AKA,AKAderg,AKAderx)
7388 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7389 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7390 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7395 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7397 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7400 cd if (lprn) write (2,*) 'In kernel'
7402 cd if (lprn) write (2,*) 'kkk=',kkk
7404 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7405 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7407 cd write (2,*) 'lll=',lll
7408 cd write (2,*) 'iii=1'
7410 cd write (2,'(3(2f10.5),5x)')
7411 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7414 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7415 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7417 cd write (2,*) 'lll=',lll
7418 cd write (2,*) 'iii=2'
7420 cd write (2,'(3(2f10.5),5x)')
7421 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7428 C---------------------------------------------------------------------------
7429 double precision function eello4(i,j,k,l,jj,kk)
7430 implicit real*8 (a-h,o-z)
7431 include 'DIMENSIONS'
7432 include 'COMMON.IOUNITS'
7433 include 'COMMON.CHAIN'
7434 include 'COMMON.DERIV'
7435 include 'COMMON.INTERACT'
7436 include 'COMMON.CONTACTS'
7437 include 'COMMON.TORSION'
7438 include 'COMMON.VAR'
7439 include 'COMMON.GEO'
7440 double precision pizda(2,2),ggg1(3),ggg2(3)
7441 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7445 cd print *,'eello4:',i,j,k,l,jj,kk
7446 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7447 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7448 cold eij=facont_hb(jj,i)
7449 cold ekl=facont_hb(kk,k)
7451 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7452 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7453 gcorr_loc(k-1)=gcorr_loc(k-1)
7454 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7456 gcorr_loc(l-1)=gcorr_loc(l-1)
7457 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7459 gcorr_loc(j-1)=gcorr_loc(j-1)
7460 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7465 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7466 & -EAEAderx(2,2,lll,kkk,iii,1)
7467 cd derx(lll,kkk,iii)=0.0d0
7471 cd gcorr_loc(l-1)=0.0d0
7472 cd gcorr_loc(j-1)=0.0d0
7473 cd gcorr_loc(k-1)=0.0d0
7475 cd write (iout,*)'Contacts have occurred for peptide groups',
7476 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7477 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7478 if (j.lt.nres-1) then
7485 if (l.lt.nres-1) then
7493 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7494 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7495 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7496 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7497 cgrad ghalf=0.5d0*ggg1(ll)
7498 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7499 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7500 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7501 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7502 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7503 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7504 cgrad ghalf=0.5d0*ggg2(ll)
7505 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7506 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7507 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7508 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7509 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7510 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7514 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7519 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7524 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7529 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7533 cd write (2,*) iii,gcorr_loc(iii)
7536 cd write (2,*) 'ekont',ekont
7537 cd write (iout,*) 'eello4',ekont*eel4
7540 C---------------------------------------------------------------------------
7541 double precision function eello5(i,j,k,l,jj,kk)
7542 implicit real*8 (a-h,o-z)
7543 include 'DIMENSIONS'
7544 include 'COMMON.IOUNITS'
7545 include 'COMMON.CHAIN'
7546 include 'COMMON.DERIV'
7547 include 'COMMON.INTERACT'
7548 include 'COMMON.CONTACTS'
7549 include 'COMMON.TORSION'
7550 include 'COMMON.VAR'
7551 include 'COMMON.GEO'
7552 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7553 double precision ggg1(3),ggg2(3)
7554 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7559 C /l\ / \ \ / \ / \ / C
7560 C / \ / \ \ / \ / \ / C
7561 C j| o |l1 | o | o| o | | o |o C
7562 C \ |/k\| |/ \| / |/ \| |/ \| C
7563 C \i/ \ / \ / / \ / \ C
7565 C (I) (II) (III) (IV) C
7567 C eello5_1 eello5_2 eello5_3 eello5_4 C
7569 C Antiparallel chains C
7572 C /j\ / \ \ / \ / \ / C
7573 C / \ / \ \ / \ / \ / C
7574 C j1| o |l | o | o| o | | o |o C
7575 C \ |/k\| |/ \| / |/ \| |/ \| C
7576 C \i/ \ / \ / / \ / \ C
7578 C (I) (II) (III) (IV) C
7580 C eello5_1 eello5_2 eello5_3 eello5_4 C
7582 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7584 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7585 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7590 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7592 itk=itortyp(itype(k))
7593 itl=itortyp(itype(l))
7594 itj=itortyp(itype(j))
7599 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7600 cd & eel5_3_num,eel5_4_num)
7604 derx(lll,kkk,iii)=0.0d0
7608 cd eij=facont_hb(jj,i)
7609 cd ekl=facont_hb(kk,k)
7611 cd write (iout,*)'Contacts have occurred for peptide groups',
7612 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7614 C Contribution from the graph I.
7615 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7616 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7617 call transpose2(EUg(1,1,k),auxmat(1,1))
7618 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7619 vv(1)=pizda(1,1)-pizda(2,2)
7620 vv(2)=pizda(1,2)+pizda(2,1)
7621 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7622 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7623 C Explicit gradient in virtual-dihedral angles.
7624 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7625 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7626 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7627 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7628 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7629 vv(1)=pizda(1,1)-pizda(2,2)
7630 vv(2)=pizda(1,2)+pizda(2,1)
7631 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7632 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7633 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7634 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7635 vv(1)=pizda(1,1)-pizda(2,2)
7636 vv(2)=pizda(1,2)+pizda(2,1)
7638 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7639 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7640 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7642 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7643 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7644 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7646 C Cartesian gradient
7650 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7652 vv(1)=pizda(1,1)-pizda(2,2)
7653 vv(2)=pizda(1,2)+pizda(2,1)
7654 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7655 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7656 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7662 C Contribution from graph II
7663 call transpose2(EE(1,1,itk),auxmat(1,1))
7664 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7665 vv(1)=pizda(1,1)+pizda(2,2)
7666 vv(2)=pizda(2,1)-pizda(1,2)
7667 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7668 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7669 C Explicit gradient in virtual-dihedral angles.
7670 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7671 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7672 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7673 vv(1)=pizda(1,1)+pizda(2,2)
7674 vv(2)=pizda(2,1)-pizda(1,2)
7676 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7677 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7678 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7680 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7681 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7682 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7684 C Cartesian gradient
7688 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7690 vv(1)=pizda(1,1)+pizda(2,2)
7691 vv(2)=pizda(2,1)-pizda(1,2)
7692 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7693 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7694 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7702 C Parallel orientation
7703 C Contribution from graph III
7704 call transpose2(EUg(1,1,l),auxmat(1,1))
7705 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7706 vv(1)=pizda(1,1)-pizda(2,2)
7707 vv(2)=pizda(1,2)+pizda(2,1)
7708 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7709 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7710 C Explicit gradient in virtual-dihedral angles.
7711 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7712 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7713 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7714 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7715 vv(1)=pizda(1,1)-pizda(2,2)
7716 vv(2)=pizda(1,2)+pizda(2,1)
7717 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7718 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7719 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7720 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7721 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7722 vv(1)=pizda(1,1)-pizda(2,2)
7723 vv(2)=pizda(1,2)+pizda(2,1)
7724 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7725 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7726 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7727 C Cartesian gradient
7731 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7733 vv(1)=pizda(1,1)-pizda(2,2)
7734 vv(2)=pizda(1,2)+pizda(2,1)
7735 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7736 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7737 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7742 C Contribution from graph IV
7744 call transpose2(EE(1,1,itl),auxmat(1,1))
7745 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7746 vv(1)=pizda(1,1)+pizda(2,2)
7747 vv(2)=pizda(2,1)-pizda(1,2)
7748 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7749 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7750 C Explicit gradient in virtual-dihedral angles.
7751 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7752 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7753 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7754 vv(1)=pizda(1,1)+pizda(2,2)
7755 vv(2)=pizda(2,1)-pizda(1,2)
7756 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7757 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7758 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7759 C Cartesian gradient
7763 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7765 vv(1)=pizda(1,1)+pizda(2,2)
7766 vv(2)=pizda(2,1)-pizda(1,2)
7767 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7768 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7769 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7774 C Antiparallel orientation
7775 C Contribution from graph III
7777 call transpose2(EUg(1,1,j),auxmat(1,1))
7778 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7779 vv(1)=pizda(1,1)-pizda(2,2)
7780 vv(2)=pizda(1,2)+pizda(2,1)
7781 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7782 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7783 C Explicit gradient in virtual-dihedral angles.
7784 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7785 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7786 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7787 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7788 vv(1)=pizda(1,1)-pizda(2,2)
7789 vv(2)=pizda(1,2)+pizda(2,1)
7790 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7791 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7792 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7793 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7794 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7795 vv(1)=pizda(1,1)-pizda(2,2)
7796 vv(2)=pizda(1,2)+pizda(2,1)
7797 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7798 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7799 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7800 C Cartesian gradient
7804 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7806 vv(1)=pizda(1,1)-pizda(2,2)
7807 vv(2)=pizda(1,2)+pizda(2,1)
7808 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7809 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7810 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7815 C Contribution from graph IV
7817 call transpose2(EE(1,1,itj),auxmat(1,1))
7818 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7819 vv(1)=pizda(1,1)+pizda(2,2)
7820 vv(2)=pizda(2,1)-pizda(1,2)
7821 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7822 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7823 C Explicit gradient in virtual-dihedral angles.
7824 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7825 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7826 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7827 vv(1)=pizda(1,1)+pizda(2,2)
7828 vv(2)=pizda(2,1)-pizda(1,2)
7829 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7830 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7831 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7832 C Cartesian gradient
7836 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7838 vv(1)=pizda(1,1)+pizda(2,2)
7839 vv(2)=pizda(2,1)-pizda(1,2)
7840 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7841 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7842 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7848 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7849 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7850 cd write (2,*) 'ijkl',i,j,k,l
7851 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7852 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7854 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7855 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7856 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7857 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7858 if (j.lt.nres-1) then
7865 if (l.lt.nres-1) then
7875 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7876 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7877 C summed up outside the subrouine as for the other subroutines
7878 C handling long-range interactions. The old code is commented out
7879 C with "cgrad" to keep track of changes.
7881 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7882 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7883 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7884 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7885 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7886 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7887 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7888 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7889 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7890 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7892 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7893 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7894 cgrad ghalf=0.5d0*ggg1(ll)
7896 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7897 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7898 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7899 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7900 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7901 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7902 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7903 cgrad ghalf=0.5d0*ggg2(ll)
7905 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7906 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7907 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7908 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7909 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7910 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7915 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7916 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7921 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7922 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7928 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7933 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7937 cd write (2,*) iii,g_corr5_loc(iii)
7940 cd write (2,*) 'ekont',ekont
7941 cd write (iout,*) 'eello5',ekont*eel5
7944 c--------------------------------------------------------------------------
7945 double precision function eello6(i,j,k,l,jj,kk)
7946 implicit real*8 (a-h,o-z)
7947 include 'DIMENSIONS'
7948 include 'COMMON.IOUNITS'
7949 include 'COMMON.CHAIN'
7950 include 'COMMON.DERIV'
7951 include 'COMMON.INTERACT'
7952 include 'COMMON.CONTACTS'
7953 include 'COMMON.TORSION'
7954 include 'COMMON.VAR'
7955 include 'COMMON.GEO'
7956 include 'COMMON.FFIELD'
7957 double precision ggg1(3),ggg2(3)
7958 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7963 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7971 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7972 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7976 derx(lll,kkk,iii)=0.0d0
7980 cd eij=facont_hb(jj,i)
7981 cd ekl=facont_hb(kk,k)
7987 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7988 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7989 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7990 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7991 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
7992 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
7994 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7995 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
7996 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
7997 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7998 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
7999 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8003 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8005 C If turn contributions are considered, they will be handled separately.
8006 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8007 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8008 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8009 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8010 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8011 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8012 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8014 if (j.lt.nres-1) then
8021 if (l.lt.nres-1) then
8029 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8030 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8031 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8032 cgrad ghalf=0.5d0*ggg1(ll)
8034 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8035 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8036 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8037 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8038 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8039 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8040 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8041 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8042 cgrad ghalf=0.5d0*ggg2(ll)
8043 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8045 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8046 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8047 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8048 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8049 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8050 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8055 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8056 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8061 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8062 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8068 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8073 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8077 cd write (2,*) iii,g_corr6_loc(iii)
8080 cd write (2,*) 'ekont',ekont
8081 cd write (iout,*) 'eello6',ekont*eel6
8084 c--------------------------------------------------------------------------
8085 double precision function eello6_graph1(i,j,k,l,imat,swap)
8086 implicit real*8 (a-h,o-z)
8087 include 'DIMENSIONS'
8088 include 'COMMON.IOUNITS'
8089 include 'COMMON.CHAIN'
8090 include 'COMMON.DERIV'
8091 include 'COMMON.INTERACT'
8092 include 'COMMON.CONTACTS'
8093 include 'COMMON.TORSION'
8094 include 'COMMON.VAR'
8095 include 'COMMON.GEO'
8096 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8100 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8102 C Parallel Antiparallel
8108 C \ j|/k\| / \ |/k\|l /
8113 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8114 itk=itortyp(itype(k))
8115 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8116 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8117 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8118 call transpose2(EUgC(1,1,k),auxmat(1,1))
8119 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8120 vv1(1)=pizda1(1,1)-pizda1(2,2)
8121 vv1(2)=pizda1(1,2)+pizda1(2,1)
8122 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8123 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8124 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8125 s5=scalar2(vv(1),Dtobr2(1,i))
8126 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8127 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8128 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8129 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8130 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8131 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8132 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8133 & +scalar2(vv(1),Dtobr2der(1,i)))
8134 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8135 vv1(1)=pizda1(1,1)-pizda1(2,2)
8136 vv1(2)=pizda1(1,2)+pizda1(2,1)
8137 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8138 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8140 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8141 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8142 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8143 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8144 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8146 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8147 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8148 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8149 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8150 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8152 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8153 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8154 vv1(1)=pizda1(1,1)-pizda1(2,2)
8155 vv1(2)=pizda1(1,2)+pizda1(2,1)
8156 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8157 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8158 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8159 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8168 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8169 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8170 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8171 call transpose2(EUgC(1,1,k),auxmat(1,1))
8172 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8174 vv1(1)=pizda1(1,1)-pizda1(2,2)
8175 vv1(2)=pizda1(1,2)+pizda1(2,1)
8176 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8177 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8178 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8179 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8180 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8181 s5=scalar2(vv(1),Dtobr2(1,i))
8182 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8188 c----------------------------------------------------------------------------
8189 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8190 implicit real*8 (a-h,o-z)
8191 include 'DIMENSIONS'
8192 include 'COMMON.IOUNITS'
8193 include 'COMMON.CHAIN'
8194 include 'COMMON.DERIV'
8195 include 'COMMON.INTERACT'
8196 include 'COMMON.CONTACTS'
8197 include 'COMMON.TORSION'
8198 include 'COMMON.VAR'
8199 include 'COMMON.GEO'
8201 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8202 & auxvec1(2),auxvec2(1),auxmat1(2,2)
8205 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8207 C Parallel Antiparallel C
8213 C \ j|/k\| \ |/k\|l C
8218 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8219 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8220 C AL 7/4/01 s1 would occur in the sixth-order moment,
8221 C but not in a cluster cumulant
8223 s1=dip(1,jj,i)*dip(1,kk,k)
8225 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8226 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8227 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8228 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8229 call transpose2(EUg(1,1,k),auxmat(1,1))
8230 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8231 vv(1)=pizda(1,1)-pizda(2,2)
8232 vv(2)=pizda(1,2)+pizda(2,1)
8233 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8234 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8236 eello6_graph2=-(s1+s2+s3+s4)
8238 eello6_graph2=-(s2+s3+s4)
8241 C Derivatives in gamma(i-1)
8244 s1=dipderg(1,jj,i)*dip(1,kk,k)
8246 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8247 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8248 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8249 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8251 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8253 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8255 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8257 C Derivatives in gamma(k-1)
8259 s1=dip(1,jj,i)*dipderg(1,kk,k)
8261 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8262 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8263 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8264 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8265 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8266 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8267 vv(1)=pizda(1,1)-pizda(2,2)
8268 vv(2)=pizda(1,2)+pizda(2,1)
8269 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8271 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8273 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8275 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8276 C Derivatives in gamma(j-1) or gamma(l-1)
8279 s1=dipderg(3,jj,i)*dip(1,kk,k)
8281 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8282 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8283 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8284 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8285 vv(1)=pizda(1,1)-pizda(2,2)
8286 vv(2)=pizda(1,2)+pizda(2,1)
8287 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8290 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8292 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8295 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8296 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8298 C Derivatives in gamma(l-1) or gamma(j-1)
8301 s1=dip(1,jj,i)*dipderg(3,kk,k)
8303 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8304 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8305 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8306 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8307 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8308 vv(1)=pizda(1,1)-pizda(2,2)
8309 vv(2)=pizda(1,2)+pizda(2,1)
8310 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8313 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8315 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8318 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8319 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8321 C Cartesian derivatives.
8323 write (2,*) 'In eello6_graph2'
8325 write (2,*) 'iii=',iii
8327 write (2,*) 'kkk=',kkk
8329 write (2,'(3(2f10.5),5x)')
8330 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8340 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8342 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8345 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8347 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8348 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8350 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8351 call transpose2(EUg(1,1,k),auxmat(1,1))
8352 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8354 vv(1)=pizda(1,1)-pizda(2,2)
8355 vv(2)=pizda(1,2)+pizda(2,1)
8356 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8357 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8359 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8361 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8364 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8366 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8373 c----------------------------------------------------------------------------
8374 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8375 implicit real*8 (a-h,o-z)
8376 include 'DIMENSIONS'
8377 include 'COMMON.IOUNITS'
8378 include 'COMMON.CHAIN'
8379 include 'COMMON.DERIV'
8380 include 'COMMON.INTERACT'
8381 include 'COMMON.CONTACTS'
8382 include 'COMMON.TORSION'
8383 include 'COMMON.VAR'
8384 include 'COMMON.GEO'
8385 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8387 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8389 C Parallel Antiparallel C
8395 C j|/k\| / |/k\|l / C
8400 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8402 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8403 C energy moment and not to the cluster cumulant.
8404 iti=itortyp(itype(i))
8405 if (j.lt.nres-1) then
8406 itj1=itortyp(itype(j+1))
8410 itk=itortyp(itype(k))
8411 itk1=itortyp(itype(k+1))
8412 if (l.lt.nres-1) then
8413 itl1=itortyp(itype(l+1))
8418 s1=dip(4,jj,i)*dip(4,kk,k)
8420 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8421 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8422 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8423 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8424 call transpose2(EE(1,1,itk),auxmat(1,1))
8425 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8426 vv(1)=pizda(1,1)+pizda(2,2)
8427 vv(2)=pizda(2,1)-pizda(1,2)
8428 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8429 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8430 cd & "sum",-(s2+s3+s4)
8432 eello6_graph3=-(s1+s2+s3+s4)
8434 eello6_graph3=-(s2+s3+s4)
8437 C Derivatives in gamma(k-1)
8438 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8439 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8440 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8441 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8442 C Derivatives in gamma(l-1)
8443 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8444 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8445 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8446 vv(1)=pizda(1,1)+pizda(2,2)
8447 vv(2)=pizda(2,1)-pizda(1,2)
8448 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8449 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8450 C Cartesian derivatives.
8456 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8458 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8461 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8463 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8464 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8466 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8467 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8469 vv(1)=pizda(1,1)+pizda(2,2)
8470 vv(2)=pizda(2,1)-pizda(1,2)
8471 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8473 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8475 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8478 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8480 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8482 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8488 c----------------------------------------------------------------------------
8489 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8490 implicit real*8 (a-h,o-z)
8491 include 'DIMENSIONS'
8492 include 'COMMON.IOUNITS'
8493 include 'COMMON.CHAIN'
8494 include 'COMMON.DERIV'
8495 include 'COMMON.INTERACT'
8496 include 'COMMON.CONTACTS'
8497 include 'COMMON.TORSION'
8498 include 'COMMON.VAR'
8499 include 'COMMON.GEO'
8500 include 'COMMON.FFIELD'
8501 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8502 & auxvec1(2),auxmat1(2,2)
8504 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8506 C Parallel Antiparallel C
8512 C \ j|/k\| \ |/k\|l C
8517 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8519 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8520 C energy moment and not to the cluster cumulant.
8521 cd write (2,*) 'eello_graph4: wturn6',wturn6
8522 iti=itortyp(itype(i))
8523 itj=itortyp(itype(j))
8524 if (j.lt.nres-1) then
8525 itj1=itortyp(itype(j+1))
8529 itk=itortyp(itype(k))
8530 if (k.lt.nres-1) then
8531 itk1=itortyp(itype(k+1))
8535 itl=itortyp(itype(l))
8536 if (l.lt.nres-1) then
8537 itl1=itortyp(itype(l+1))
8541 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8542 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8543 cd & ' itl',itl,' itl1',itl1
8546 s1=dip(3,jj,i)*dip(3,kk,k)
8548 s1=dip(2,jj,j)*dip(2,kk,l)
8551 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8552 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8554 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8555 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8557 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8558 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8560 call transpose2(EUg(1,1,k),auxmat(1,1))
8561 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8562 vv(1)=pizda(1,1)-pizda(2,2)
8563 vv(2)=pizda(2,1)+pizda(1,2)
8564 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8565 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8567 eello6_graph4=-(s1+s2+s3+s4)
8569 eello6_graph4=-(s2+s3+s4)
8571 C Derivatives in gamma(i-1)
8575 s1=dipderg(2,jj,i)*dip(3,kk,k)
8577 s1=dipderg(4,jj,j)*dip(2,kk,l)
8580 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8582 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8583 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8585 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8586 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8588 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8589 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8590 cd write (2,*) 'turn6 derivatives'
8592 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8594 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8598 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8600 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8604 C Derivatives in gamma(k-1)
8607 s1=dip(3,jj,i)*dipderg(2,kk,k)
8609 s1=dip(2,jj,j)*dipderg(4,kk,l)
8612 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8613 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8615 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8616 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8618 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8619 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8621 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8622 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8623 vv(1)=pizda(1,1)-pizda(2,2)
8624 vv(2)=pizda(2,1)+pizda(1,2)
8625 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8626 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8628 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8630 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8634 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8636 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8639 C Derivatives in gamma(j-1) or gamma(l-1)
8640 if (l.eq.j+1 .and. l.gt.1) then
8641 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8642 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8643 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8644 vv(1)=pizda(1,1)-pizda(2,2)
8645 vv(2)=pizda(2,1)+pizda(1,2)
8646 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8647 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8648 else if (j.gt.1) then
8649 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8650 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8651 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8652 vv(1)=pizda(1,1)-pizda(2,2)
8653 vv(2)=pizda(2,1)+pizda(1,2)
8654 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8655 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8656 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8658 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8661 C Cartesian derivatives.
8668 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8670 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8674 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8676 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8680 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8682 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8684 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8685 & b1(1,itj1),auxvec(1))
8686 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8688 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8689 & b1(1,itl1),auxvec(1))
8690 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8692 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8694 vv(1)=pizda(1,1)-pizda(2,2)
8695 vv(2)=pizda(2,1)+pizda(1,2)
8696 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8698 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8700 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8703 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8706 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8709 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8711 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8713 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8717 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8719 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8722 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8724 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8732 c----------------------------------------------------------------------------
8733 double precision function eello_turn6(i,jj,kk)
8734 implicit real*8 (a-h,o-z)
8735 include 'DIMENSIONS'
8736 include 'COMMON.IOUNITS'
8737 include 'COMMON.CHAIN'
8738 include 'COMMON.DERIV'
8739 include 'COMMON.INTERACT'
8740 include 'COMMON.CONTACTS'
8741 include 'COMMON.TORSION'
8742 include 'COMMON.VAR'
8743 include 'COMMON.GEO'
8744 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8745 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8747 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8748 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8749 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8750 C the respective energy moment and not to the cluster cumulant.
8759 iti=itortyp(itype(i))
8760 itk=itortyp(itype(k))
8761 itk1=itortyp(itype(k+1))
8762 itl=itortyp(itype(l))
8763 itj=itortyp(itype(j))
8764 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8765 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
8766 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8771 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8773 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8777 derx_turn(lll,kkk,iii)=0.0d0
8784 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8786 cd write (2,*) 'eello6_5',eello6_5
8788 call transpose2(AEA(1,1,1),auxmat(1,1))
8789 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8790 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8791 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8793 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8794 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8795 s2 = scalar2(b1(1,itk),vtemp1(1))
8797 call transpose2(AEA(1,1,2),atemp(1,1))
8798 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8799 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8800 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8802 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8803 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8804 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8806 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8807 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8808 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8809 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8810 ss13 = scalar2(b1(1,itk),vtemp4(1))
8811 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8813 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8819 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8820 C Derivatives in gamma(i+2)
8824 call transpose2(AEA(1,1,1),auxmatd(1,1))
8825 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8826 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8827 call transpose2(AEAderg(1,1,2),atempd(1,1))
8828 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8829 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8831 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8832 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8833 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8839 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8840 C Derivatives in gamma(i+3)
8842 call transpose2(AEA(1,1,1),auxmatd(1,1))
8843 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8844 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8845 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8847 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8848 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8849 s2d = scalar2(b1(1,itk),vtemp1d(1))
8851 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8852 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8854 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8856 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8857 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8858 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8866 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8867 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8869 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8870 & -0.5d0*ekont*(s2d+s12d)
8872 C Derivatives in gamma(i+4)
8873 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8874 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8875 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8877 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8878 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8879 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8887 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8889 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8891 C Derivatives in gamma(i+5)
8893 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8894 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8895 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8897 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8898 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8899 s2d = scalar2(b1(1,itk),vtemp1d(1))
8901 call transpose2(AEA(1,1,2),atempd(1,1))
8902 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8903 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8905 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8906 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8908 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8909 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8910 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8918 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8919 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8921 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8922 & -0.5d0*ekont*(s2d+s12d)
8924 C Cartesian derivatives
8929 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8930 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8931 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8933 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8934 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8936 s2d = scalar2(b1(1,itk),vtemp1d(1))
8938 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8939 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8940 s8d = -(atempd(1,1)+atempd(2,2))*
8941 & scalar2(cc(1,1,itl),vtemp2(1))
8943 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8945 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8946 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8953 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8956 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8960 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8961 & - 0.5d0*(s8d+s12d)
8963 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8972 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8974 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8975 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8976 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8977 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8978 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8980 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8981 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8982 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8986 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8987 cd & 16*eel_turn6_num
8989 if (j.lt.nres-1) then
8996 if (l.lt.nres-1) then
9004 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9005 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9006 cgrad ghalf=0.5d0*ggg1(ll)
9008 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9009 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9010 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9011 & +ekont*derx_turn(ll,2,1)
9012 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9013 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9014 & +ekont*derx_turn(ll,4,1)
9015 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9016 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9017 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9018 cgrad ghalf=0.5d0*ggg2(ll)
9020 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9021 & +ekont*derx_turn(ll,2,2)
9022 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9023 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9024 & +ekont*derx_turn(ll,4,2)
9025 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9026 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9027 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9032 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9037 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9043 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9048 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9052 cd write (2,*) iii,g_corr6_loc(iii)
9054 eello_turn6=ekont*eel_turn6
9055 cd write (2,*) 'ekont',ekont
9056 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9060 C-----------------------------------------------------------------------------
9061 double precision function scalar(u,v)
9062 !DIR$ INLINEALWAYS scalar
9064 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9067 double precision u(3),v(3)
9068 cd double precision sc
9076 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9079 crc-------------------------------------------------
9080 SUBROUTINE MATVEC2(A1,V1,V2)
9081 !DIR$ INLINEALWAYS MATVEC2
9083 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9085 implicit real*8 (a-h,o-z)
9086 include 'DIMENSIONS'
9087 DIMENSION A1(2,2),V1(2),V2(2)
9091 c 3 VI=VI+A1(I,K)*V1(K)
9095 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9096 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9101 C---------------------------------------
9102 SUBROUTINE MATMAT2(A1,A2,A3)
9104 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9106 implicit real*8 (a-h,o-z)
9107 include 'DIMENSIONS'
9108 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9109 c DIMENSION AI3(2,2)
9113 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9119 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9120 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9121 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9122 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9130 c-------------------------------------------------------------------------
9131 double precision function scalar2(u,v)
9132 !DIR$ INLINEALWAYS scalar2
9134 double precision u(2),v(2)
9137 scalar2=u(1)*v(1)+u(2)*v(2)
9141 C-----------------------------------------------------------------------------
9143 subroutine transpose2(a,at)
9144 !DIR$ INLINEALWAYS transpose2
9146 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9149 double precision a(2,2),at(2,2)
9156 c--------------------------------------------------------------------------
9157 subroutine transpose(n,a,at)
9160 double precision a(n,n),at(n,n)
9168 C---------------------------------------------------------------------------
9169 subroutine prodmat3(a1,a2,kk,transp,prod)
9170 !DIR$ INLINEALWAYS prodmat3
9172 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9176 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9178 crc double precision auxmat(2,2),prod_(2,2)
9181 crc call transpose2(kk(1,1),auxmat(1,1))
9182 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9183 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9185 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9186 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9187 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9188 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9189 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9190 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9191 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9192 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9195 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9196 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9198 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9199 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9200 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9201 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9202 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9203 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9204 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9205 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9208 c call transpose2(a2(1,1),a2t(1,1))
9211 crc print *,((prod_(i,j),i=1,2),j=1,2)
9212 crc print *,((prod(i,j),i=1,2),j=1,2)