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)
1592 write(iout,*) 'dyn_ssbond_ene ',evdwij
1596 c dscj_inv=dsc_inv(itypj)
1597 dscj_inv=vbld_inv(j+nres)
1598 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1599 c & 1.0d0/vbld(j+nres)
1600 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1601 sig0ij=sigma(itypi,itypj)
1602 chi1=chi(itypi,itypj)
1603 chi2=chi(itypj,itypi)
1610 alf12=0.5D0*(alf1+alf2)
1611 C For diagnostics only!!!
1624 dxj=dc_norm(1,nres+j)
1625 dyj=dc_norm(2,nres+j)
1626 dzj=dc_norm(3,nres+j)
1627 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1628 c write (iout,*) "j",j," dc_norm",
1629 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1630 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1632 C Calculate angle-dependent terms of energy and contributions to their
1636 sig=sig0ij*dsqrt(sigsq)
1637 rij_shift=1.0D0/rij-sig+sig0ij
1638 c for diagnostics; uncomment
1639 c rij_shift=1.2*sig0ij
1640 C I hate to put IF's in the loops, but here don't have another choice!!!!
1641 if (rij_shift.le.0.0D0) then
1643 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1644 cd & restyp(itypi),i,restyp(itypj),j,
1645 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1649 c---------------------------------------------------------------
1650 rij_shift=1.0D0/rij_shift
1651 fac=rij_shift**expon
1652 e1=fac*fac*aa(itypi,itypj)
1653 e2=fac*bb(itypi,itypj)
1654 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1655 eps2der=evdwij*eps3rt
1656 eps3der=evdwij*eps2rt
1657 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1658 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1659 evdwij=evdwij*eps2rt*eps3rt
1661 if (bb(itypi,itypj).gt.0) then
1662 evdw_p=evdw_p+evdwij
1664 evdw_m=evdw_m+evdwij
1670 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1671 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1672 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1673 & restyp(itypi),i,restyp(itypj),j,
1674 & epsi,sigm,chi1,chi2,chip1,chip2,
1675 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1676 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1680 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1683 C Calculate gradient components.
1684 e1=e1*eps1*eps2rt**2*eps3rt**2
1685 fac=-expon*(e1+evdwij)*rij_shift
1689 C Calculate the radial part of the gradient
1693 C Calculate angular part of the gradient.
1695 if (bb(itypi,itypj).gt.0) then
1707 c write (iout,*) "Number of loop steps in EGB:",ind
1708 cccc energy_dec=.false.
1711 C-----------------------------------------------------------------------------
1712 subroutine egbv(evdw,evdw_p,evdw_m)
1714 C This subroutine calculates the interaction energy of nonbonded side chains
1715 C assuming the Gay-Berne-Vorobjev potential of interaction.
1717 implicit real*8 (a-h,o-z)
1718 include 'DIMENSIONS'
1719 include 'COMMON.GEO'
1720 include 'COMMON.VAR'
1721 include 'COMMON.LOCAL'
1722 include 'COMMON.CHAIN'
1723 include 'COMMON.DERIV'
1724 include 'COMMON.NAMES'
1725 include 'COMMON.INTERACT'
1726 include 'COMMON.IOUNITS'
1727 include 'COMMON.CALC'
1728 common /srutu/ icall
1731 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1734 c if (icall.eq.0) lprn=.true.
1736 do i=iatsc_s,iatsc_e
1742 dxi=dc_norm(1,nres+i)
1743 dyi=dc_norm(2,nres+i)
1744 dzi=dc_norm(3,nres+i)
1745 c dsci_inv=dsc_inv(itypi)
1746 dsci_inv=vbld_inv(i+nres)
1748 C Calculate SC interaction energy.
1750 do iint=1,nint_gr(i)
1751 do j=istart(i,iint),iend(i,iint)
1754 c dscj_inv=dsc_inv(itypj)
1755 dscj_inv=vbld_inv(j+nres)
1756 sig0ij=sigma(itypi,itypj)
1757 r0ij=r0(itypi,itypj)
1758 chi1=chi(itypi,itypj)
1759 chi2=chi(itypj,itypi)
1766 alf12=0.5D0*(alf1+alf2)
1767 C For diagnostics only!!!
1780 dxj=dc_norm(1,nres+j)
1781 dyj=dc_norm(2,nres+j)
1782 dzj=dc_norm(3,nres+j)
1783 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1785 C Calculate angle-dependent terms of energy and contributions to their
1789 sig=sig0ij*dsqrt(sigsq)
1790 rij_shift=1.0D0/rij-sig+r0ij
1791 C I hate to put IF's in the loops, but here don't have another choice!!!!
1792 if (rij_shift.le.0.0D0) then
1797 c---------------------------------------------------------------
1798 rij_shift=1.0D0/rij_shift
1799 fac=rij_shift**expon
1800 e1=fac*fac*aa(itypi,itypj)
1801 e2=fac*bb(itypi,itypj)
1802 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1803 eps2der=evdwij*eps3rt
1804 eps3der=evdwij*eps2rt
1805 fac_augm=rrij**expon
1806 e_augm=augm(itypi,itypj)*fac_augm
1807 evdwij=evdwij*eps2rt*eps3rt
1809 if (bb(itypi,itypj).gt.0) then
1810 evdw_p=evdw_p+evdwij+e_augm
1812 evdw_m=evdw_m+evdwij+e_augm
1815 evdw=evdw+evdwij+e_augm
1818 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1819 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1820 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1821 & restyp(itypi),i,restyp(itypj),j,
1822 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1823 & chi1,chi2,chip1,chip2,
1824 & eps1,eps2rt**2,eps3rt**2,
1825 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1828 C Calculate gradient components.
1829 e1=e1*eps1*eps2rt**2*eps3rt**2
1830 fac=-expon*(e1+evdwij)*rij_shift
1832 fac=rij*fac-2*expon*rrij*e_augm
1833 C Calculate the radial part of the gradient
1837 C Calculate angular part of the gradient.
1839 if (bb(itypi,itypj).gt.0) then
1851 C-----------------------------------------------------------------------------
1852 subroutine sc_angular
1853 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1854 C om12. Called by ebp, egb, and egbv.
1856 include 'COMMON.CALC'
1857 include 'COMMON.IOUNITS'
1861 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1862 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1863 om12=dxi*dxj+dyi*dyj+dzi*dzj
1865 C Calculate eps1(om12) and its derivative in om12
1866 faceps1=1.0D0-om12*chiom12
1867 faceps1_inv=1.0D0/faceps1
1868 eps1=dsqrt(faceps1_inv)
1869 C Following variable is eps1*deps1/dom12
1870 eps1_om12=faceps1_inv*chiom12
1875 c write (iout,*) "om12",om12," eps1",eps1
1876 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1881 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1882 sigsq=1.0D0-facsig*faceps1_inv
1883 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1884 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1885 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1891 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1892 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1894 C Calculate eps2 and its derivatives in om1, om2, and om12.
1897 chipom12=chip12*om12
1898 facp=1.0D0-om12*chipom12
1900 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1901 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1902 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1903 C Following variable is the square root of eps2
1904 eps2rt=1.0D0-facp1*facp_inv
1905 C Following three variables are the derivatives of the square root of eps
1906 C in om1, om2, and om12.
1907 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1908 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1909 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1910 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1911 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1912 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1913 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1914 c & " eps2rt_om12",eps2rt_om12
1915 C Calculate whole angle-dependent part of epsilon and contributions
1916 C to its derivatives
1920 C----------------------------------------------------------------------------
1921 subroutine sc_grad_T
1922 implicit real*8 (a-h,o-z)
1923 include 'DIMENSIONS'
1924 include 'COMMON.CHAIN'
1925 include 'COMMON.DERIV'
1926 include 'COMMON.CALC'
1927 include 'COMMON.IOUNITS'
1928 double precision dcosom1(3),dcosom2(3)
1929 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1930 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1931 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1932 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1936 c eom12=evdwij*eps1_om12
1938 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1939 c & " sigder",sigder
1940 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1941 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1943 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1944 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1947 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1949 c write (iout,*) "gg",(gg(k),k=1,3)
1951 gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
1952 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1953 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1954 gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
1955 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1956 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1957 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1958 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1959 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1960 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1963 C Calculate the components of the gradient in DC and X
1967 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1971 gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
1972 gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
1977 C----------------------------------------------------------------------------
1979 implicit real*8 (a-h,o-z)
1980 include 'DIMENSIONS'
1981 include 'COMMON.CHAIN'
1982 include 'COMMON.DERIV'
1983 include 'COMMON.CALC'
1984 include 'COMMON.IOUNITS'
1985 double precision dcosom1(3),dcosom2(3)
1986 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1987 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1988 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1989 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1993 c eom12=evdwij*eps1_om12
1995 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1996 c & " sigder",sigder
1997 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1998 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
2000 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2001 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2004 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2006 c write (iout,*) "gg",(gg(k),k=1,3)
2008 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2009 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2010 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2011 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2012 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2013 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2014 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
2015 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
2016 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
2017 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
2020 C Calculate the components of the gradient in DC and X
2024 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2028 gvdwc(l,i)=gvdwc(l,i)-gg(l)
2029 gvdwc(l,j)=gvdwc(l,j)+gg(l)
2033 C-----------------------------------------------------------------------
2034 subroutine e_softsphere(evdw)
2036 C This subroutine calculates the interaction energy of nonbonded side chains
2037 C assuming the LJ potential of interaction.
2039 implicit real*8 (a-h,o-z)
2040 include 'DIMENSIONS'
2041 parameter (accur=1.0d-10)
2042 include 'COMMON.GEO'
2043 include 'COMMON.VAR'
2044 include 'COMMON.LOCAL'
2045 include 'COMMON.CHAIN'
2046 include 'COMMON.DERIV'
2047 include 'COMMON.INTERACT'
2048 include 'COMMON.TORSION'
2049 include 'COMMON.SBRIDGE'
2050 include 'COMMON.NAMES'
2051 include 'COMMON.IOUNITS'
2052 include 'COMMON.CONTACTS'
2054 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
2056 do i=iatsc_s,iatsc_e
2063 C Calculate SC interaction energy.
2065 do iint=1,nint_gr(i)
2066 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
2067 cd & 'iend=',iend(i,iint)
2068 do j=istart(i,iint),iend(i,iint)
2073 rij=xj*xj+yj*yj+zj*zj
2074 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
2075 r0ij=r0(itypi,itypj)
2077 c print *,i,j,r0ij,dsqrt(rij)
2078 if (rij.lt.r0ijsq) then
2079 evdwij=0.25d0*(rij-r0ijsq)**2
2087 C Calculate the components of the gradient in DC and X
2093 gvdwx(k,i)=gvdwx(k,i)-gg(k)
2094 gvdwx(k,j)=gvdwx(k,j)+gg(k)
2095 gvdwc(k,i)=gvdwc(k,i)-gg(k)
2096 gvdwc(k,j)=gvdwc(k,j)+gg(k)
2100 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
2108 C--------------------------------------------------------------------------
2109 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
2112 C Soft-sphere potential of p-p interaction
2114 implicit real*8 (a-h,o-z)
2115 include 'DIMENSIONS'
2116 include 'COMMON.CONTROL'
2117 include 'COMMON.IOUNITS'
2118 include 'COMMON.GEO'
2119 include 'COMMON.VAR'
2120 include 'COMMON.LOCAL'
2121 include 'COMMON.CHAIN'
2122 include 'COMMON.DERIV'
2123 include 'COMMON.INTERACT'
2124 include 'COMMON.CONTACTS'
2125 include 'COMMON.TORSION'
2126 include 'COMMON.VECTORS'
2127 include 'COMMON.FFIELD'
2129 cd write(iout,*) 'In EELEC_soft_sphere'
2136 do i=iatel_s,iatel_e
2140 xmedi=c(1,i)+0.5d0*dxi
2141 ymedi=c(2,i)+0.5d0*dyi
2142 zmedi=c(3,i)+0.5d0*dzi
2144 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2145 do j=ielstart(i),ielend(i)
2149 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2150 r0ij=rpp(iteli,itelj)
2155 xj=c(1,j)+0.5D0*dxj-xmedi
2156 yj=c(2,j)+0.5D0*dyj-ymedi
2157 zj=c(3,j)+0.5D0*dzj-zmedi
2158 rij=xj*xj+yj*yj+zj*zj
2159 if (rij.lt.r0ijsq) then
2160 evdw1ij=0.25d0*(rij-r0ijsq)**2
2168 C Calculate contributions to the Cartesian gradient.
2174 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
2175 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
2178 * Loop over residues i+1 thru j-1.
2182 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
2187 cgrad do i=nnt,nct-1
2189 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
2191 cgrad do j=i+1,nct-1
2193 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
2199 c------------------------------------------------------------------------------
2200 subroutine vec_and_deriv
2201 implicit real*8 (a-h,o-z)
2202 include 'DIMENSIONS'
2206 include 'COMMON.IOUNITS'
2207 include 'COMMON.GEO'
2208 include 'COMMON.VAR'
2209 include 'COMMON.LOCAL'
2210 include 'COMMON.CHAIN'
2211 include 'COMMON.VECTORS'
2212 include 'COMMON.SETUP'
2213 include 'COMMON.TIME1'
2214 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
2215 C Compute the local reference systems. For reference system (i), the
2216 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
2217 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
2219 do i=ivec_start,ivec_end
2223 if (i.eq.nres-1) then
2224 C Case of the last full residue
2225 C Compute the Z-axis
2226 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2227 costh=dcos(pi-theta(nres))
2228 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2232 C Compute the derivatives of uz
2234 uzder(2,1,1)=-dc_norm(3,i-1)
2235 uzder(3,1,1)= dc_norm(2,i-1)
2236 uzder(1,2,1)= dc_norm(3,i-1)
2238 uzder(3,2,1)=-dc_norm(1,i-1)
2239 uzder(1,3,1)=-dc_norm(2,i-1)
2240 uzder(2,3,1)= dc_norm(1,i-1)
2243 uzder(2,1,2)= dc_norm(3,i)
2244 uzder(3,1,2)=-dc_norm(2,i)
2245 uzder(1,2,2)=-dc_norm(3,i)
2247 uzder(3,2,2)= dc_norm(1,i)
2248 uzder(1,3,2)= dc_norm(2,i)
2249 uzder(2,3,2)=-dc_norm(1,i)
2251 C Compute the Y-axis
2254 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2256 C Compute the derivatives of uy
2259 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2260 & -dc_norm(k,i)*dc_norm(j,i-1)
2261 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2263 uyder(j,j,1)=uyder(j,j,1)-costh
2264 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2269 uygrad(l,k,j,i)=uyder(l,k,j)
2270 uzgrad(l,k,j,i)=uzder(l,k,j)
2274 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2275 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2276 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2277 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2280 C Compute the Z-axis
2281 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2282 costh=dcos(pi-theta(i+2))
2283 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2287 C Compute the derivatives of uz
2289 uzder(2,1,1)=-dc_norm(3,i+1)
2290 uzder(3,1,1)= dc_norm(2,i+1)
2291 uzder(1,2,1)= dc_norm(3,i+1)
2293 uzder(3,2,1)=-dc_norm(1,i+1)
2294 uzder(1,3,1)=-dc_norm(2,i+1)
2295 uzder(2,3,1)= dc_norm(1,i+1)
2298 uzder(2,1,2)= dc_norm(3,i)
2299 uzder(3,1,2)=-dc_norm(2,i)
2300 uzder(1,2,2)=-dc_norm(3,i)
2302 uzder(3,2,2)= dc_norm(1,i)
2303 uzder(1,3,2)= dc_norm(2,i)
2304 uzder(2,3,2)=-dc_norm(1,i)
2306 C Compute the Y-axis
2309 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2311 C Compute the derivatives of uy
2314 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2315 & -dc_norm(k,i)*dc_norm(j,i+1)
2316 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2318 uyder(j,j,1)=uyder(j,j,1)-costh
2319 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2324 uygrad(l,k,j,i)=uyder(l,k,j)
2325 uzgrad(l,k,j,i)=uzder(l,k,j)
2329 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2330 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2331 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2332 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2336 vbld_inv_temp(1)=vbld_inv(i+1)
2337 if (i.lt.nres-1) then
2338 vbld_inv_temp(2)=vbld_inv(i+2)
2340 vbld_inv_temp(2)=vbld_inv(i)
2345 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2346 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2351 #if defined(PARVEC) && defined(MPI)
2352 if (nfgtasks1.gt.1) then
2354 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2355 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2356 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2357 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2358 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2360 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2361 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2363 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2364 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2365 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2366 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2367 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2368 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2369 time_gather=time_gather+MPI_Wtime()-time00
2371 c if (fg_rank.eq.0) then
2372 c write (iout,*) "Arrays UY and UZ"
2374 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2381 C-----------------------------------------------------------------------------
2382 subroutine check_vecgrad
2383 implicit real*8 (a-h,o-z)
2384 include 'DIMENSIONS'
2385 include 'COMMON.IOUNITS'
2386 include 'COMMON.GEO'
2387 include 'COMMON.VAR'
2388 include 'COMMON.LOCAL'
2389 include 'COMMON.CHAIN'
2390 include 'COMMON.VECTORS'
2391 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2392 dimension uyt(3,maxres),uzt(3,maxres)
2393 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2394 double precision delta /1.0d-7/
2397 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2398 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2399 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2400 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2401 cd & (dc_norm(if90,i),if90=1,3)
2402 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2403 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2404 cd write(iout,'(a)')
2410 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2411 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2424 cd write (iout,*) 'i=',i
2426 erij(k)=dc_norm(k,i)
2430 dc_norm(k,i)=erij(k)
2432 dc_norm(j,i)=dc_norm(j,i)+delta
2433 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2435 c dc_norm(k,i)=dc_norm(k,i)/fac
2437 c write (iout,*) (dc_norm(k,i),k=1,3)
2438 c write (iout,*) (erij(k),k=1,3)
2441 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2442 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2443 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2444 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2446 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2447 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2448 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2451 dc_norm(k,i)=erij(k)
2454 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2455 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2456 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2457 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2458 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2459 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2460 cd write (iout,'(a)')
2465 C--------------------------------------------------------------------------
2466 subroutine set_matrices
2467 implicit real*8 (a-h,o-z)
2468 include 'DIMENSIONS'
2471 include "COMMON.SETUP"
2473 integer status(MPI_STATUS_SIZE)
2475 include 'COMMON.IOUNITS'
2476 include 'COMMON.GEO'
2477 include 'COMMON.VAR'
2478 include 'COMMON.LOCAL'
2479 include 'COMMON.CHAIN'
2480 include 'COMMON.DERIV'
2481 include 'COMMON.INTERACT'
2482 include 'COMMON.CONTACTS'
2483 include 'COMMON.TORSION'
2484 include 'COMMON.VECTORS'
2485 include 'COMMON.FFIELD'
2486 double precision auxvec(2),auxmat(2,2)
2488 C Compute the virtual-bond-torsional-angle dependent quantities needed
2489 C to calculate the el-loc multibody terms of various order.
2492 do i=ivec_start+2,ivec_end+2
2496 if (i .lt. nres+1) then
2533 if (i .gt. 3 .and. i .lt. nres+1) then
2534 obrot_der(1,i-2)=-sin1
2535 obrot_der(2,i-2)= cos1
2536 Ugder(1,1,i-2)= sin1
2537 Ugder(1,2,i-2)=-cos1
2538 Ugder(2,1,i-2)=-cos1
2539 Ugder(2,2,i-2)=-sin1
2542 obrot2_der(1,i-2)=-dwasin2
2543 obrot2_der(2,i-2)= dwacos2
2544 Ug2der(1,1,i-2)= dwasin2
2545 Ug2der(1,2,i-2)=-dwacos2
2546 Ug2der(2,1,i-2)=-dwacos2
2547 Ug2der(2,2,i-2)=-dwasin2
2549 obrot_der(1,i-2)=0.0d0
2550 obrot_der(2,i-2)=0.0d0
2551 Ugder(1,1,i-2)=0.0d0
2552 Ugder(1,2,i-2)=0.0d0
2553 Ugder(2,1,i-2)=0.0d0
2554 Ugder(2,2,i-2)=0.0d0
2555 obrot2_der(1,i-2)=0.0d0
2556 obrot2_der(2,i-2)=0.0d0
2557 Ug2der(1,1,i-2)=0.0d0
2558 Ug2der(1,2,i-2)=0.0d0
2559 Ug2der(2,1,i-2)=0.0d0
2560 Ug2der(2,2,i-2)=0.0d0
2562 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2563 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2564 iti = itortyp(itype(i-2))
2568 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2569 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2570 iti1 = itortyp(itype(i-1))
2574 cd write (iout,*) '*******i',i,' iti1',iti
2575 cd write (iout,*) 'b1',b1(:,iti)
2576 cd write (iout,*) 'b2',b2(:,iti)
2577 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2578 c if (i .gt. iatel_s+2) then
2579 if (i .gt. nnt+2) then
2580 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
2581 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
2582 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2584 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2585 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2586 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2587 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2588 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2599 DtUg2(l,k,i-2)=0.0d0
2603 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
2604 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
2606 muder(k,i-2)=Ub2der(k,i-2)
2608 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2609 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2610 iti1 = itortyp(itype(i-1))
2615 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
2617 cd write (iout,*) 'mu ',mu(:,i-2)
2618 cd write (iout,*) 'mu1',mu1(:,i-2)
2619 cd write (iout,*) 'mu2',mu2(:,i-2)
2620 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2622 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2623 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2624 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2625 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2626 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2627 C Vectors and matrices dependent on a single virtual-bond dihedral.
2628 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
2629 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2630 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2631 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2632 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2633 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2634 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2635 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2636 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2639 C Matrices dependent on two consecutive virtual-bond dihedrals.
2640 C The order of matrices is from left to right.
2641 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2643 c do i=max0(ivec_start,2),ivec_end
2645 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2646 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2647 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2648 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2649 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2650 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2651 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2652 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2655 #if defined(MPI) && defined(PARMAT)
2657 c if (fg_rank.eq.0) then
2658 write (iout,*) "Arrays UG and UGDER before GATHER"
2660 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2661 & ((ug(l,k,i),l=1,2),k=1,2),
2662 & ((ugder(l,k,i),l=1,2),k=1,2)
2664 write (iout,*) "Arrays UG2 and UG2DER"
2666 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2667 & ((ug2(l,k,i),l=1,2),k=1,2),
2668 & ((ug2der(l,k,i),l=1,2),k=1,2)
2670 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2672 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2673 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2674 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2676 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2678 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2679 & costab(i),sintab(i),costab2(i),sintab2(i)
2681 write (iout,*) "Array MUDER"
2683 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2687 if (nfgtasks.gt.1) then
2689 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2690 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2691 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2693 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2694 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2696 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2697 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2699 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2700 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2702 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2703 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2705 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2706 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2708 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2709 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2711 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2712 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2713 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2714 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2715 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2716 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2717 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2718 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2719 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2720 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2721 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2722 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2723 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2725 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2726 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2728 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2729 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2731 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2732 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2734 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2735 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2737 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2738 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2740 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2741 & ivec_count(fg_rank1),
2742 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2744 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2745 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2747 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2748 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2750 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2751 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2753 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2754 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2756 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2757 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2759 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2760 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2762 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2763 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2765 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2766 & ivec_count(fg_rank1),
2767 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2769 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2770 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2772 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2773 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2775 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2776 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2778 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2779 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2781 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2782 & ivec_count(fg_rank1),
2783 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2785 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2786 & ivec_count(fg_rank1),
2787 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2789 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2790 & ivec_count(fg_rank1),
2791 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2792 & MPI_MAT2,FG_COMM1,IERR)
2793 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2794 & ivec_count(fg_rank1),
2795 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2796 & MPI_MAT2,FG_COMM1,IERR)
2799 c Passes matrix info through the ring
2802 if (irecv.lt.0) irecv=nfgtasks1-1
2805 if (inext.ge.nfgtasks1) inext=0
2807 c write (iout,*) "isend",isend," irecv",irecv
2809 lensend=lentyp(isend)
2810 lenrecv=lentyp(irecv)
2811 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2812 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2813 c & MPI_ROTAT1(lensend),inext,2200+isend,
2814 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2815 c & iprev,2200+irecv,FG_COMM,status,IERR)
2816 c write (iout,*) "Gather ROTAT1"
2818 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2819 c & MPI_ROTAT2(lensend),inext,3300+isend,
2820 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2821 c & iprev,3300+irecv,FG_COMM,status,IERR)
2822 c write (iout,*) "Gather ROTAT2"
2824 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2825 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2826 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2827 & iprev,4400+irecv,FG_COMM,status,IERR)
2828 c write (iout,*) "Gather ROTAT_OLD"
2830 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2831 & MPI_PRECOMP11(lensend),inext,5500+isend,
2832 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2833 & iprev,5500+irecv,FG_COMM,status,IERR)
2834 c write (iout,*) "Gather PRECOMP11"
2836 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2837 & MPI_PRECOMP12(lensend),inext,6600+isend,
2838 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2839 & iprev,6600+irecv,FG_COMM,status,IERR)
2840 c write (iout,*) "Gather PRECOMP12"
2842 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2844 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2845 & MPI_ROTAT2(lensend),inext,7700+isend,
2846 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2847 & iprev,7700+irecv,FG_COMM,status,IERR)
2848 c write (iout,*) "Gather PRECOMP21"
2850 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2851 & MPI_PRECOMP22(lensend),inext,8800+isend,
2852 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2853 & iprev,8800+irecv,FG_COMM,status,IERR)
2854 c write (iout,*) "Gather PRECOMP22"
2856 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2857 & MPI_PRECOMP23(lensend),inext,9900+isend,
2858 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2859 & MPI_PRECOMP23(lenrecv),
2860 & iprev,9900+irecv,FG_COMM,status,IERR)
2861 c write (iout,*) "Gather PRECOMP23"
2866 if (irecv.lt.0) irecv=nfgtasks1-1
2869 time_gather=time_gather+MPI_Wtime()-time00
2872 c if (fg_rank.eq.0) then
2873 write (iout,*) "Arrays UG and UGDER"
2875 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2876 & ((ug(l,k,i),l=1,2),k=1,2),
2877 & ((ugder(l,k,i),l=1,2),k=1,2)
2879 write (iout,*) "Arrays UG2 and UG2DER"
2881 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2882 & ((ug2(l,k,i),l=1,2),k=1,2),
2883 & ((ug2der(l,k,i),l=1,2),k=1,2)
2885 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2887 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2888 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2889 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2891 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2893 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2894 & costab(i),sintab(i),costab2(i),sintab2(i)
2896 write (iout,*) "Array MUDER"
2898 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2904 cd iti = itortyp(itype(i))
2907 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
2908 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
2913 C--------------------------------------------------------------------------
2914 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
2916 C This subroutine calculates the average interaction energy and its gradient
2917 C in the virtual-bond vectors between non-adjacent peptide groups, based on
2918 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
2919 C The potential depends both on the distance of peptide-group centers and on
2920 C the orientation of the CA-CA virtual bonds.
2922 implicit real*8 (a-h,o-z)
2926 include 'DIMENSIONS'
2927 include 'COMMON.CONTROL'
2928 include 'COMMON.SETUP'
2929 include 'COMMON.IOUNITS'
2930 include 'COMMON.GEO'
2931 include 'COMMON.VAR'
2932 include 'COMMON.LOCAL'
2933 include 'COMMON.CHAIN'
2934 include 'COMMON.DERIV'
2935 include 'COMMON.INTERACT'
2936 include 'COMMON.CONTACTS'
2937 include 'COMMON.TORSION'
2938 include 'COMMON.VECTORS'
2939 include 'COMMON.FFIELD'
2940 include 'COMMON.TIME1'
2941 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2942 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2943 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2944 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
2945 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2946 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2948 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2950 double precision scal_el /1.0d0/
2952 double precision scal_el /0.5d0/
2955 C 13-go grudnia roku pamietnego...
2956 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2957 & 0.0d0,1.0d0,0.0d0,
2958 & 0.0d0,0.0d0,1.0d0/
2959 cd write(iout,*) 'In EELEC'
2961 cd write(iout,*) 'Type',i
2962 cd write(iout,*) 'B1',B1(:,i)
2963 cd write(iout,*) 'B2',B2(:,i)
2964 cd write(iout,*) 'CC',CC(:,:,i)
2965 cd write(iout,*) 'DD',DD(:,:,i)
2966 cd write(iout,*) 'EE',EE(:,:,i)
2968 cd call check_vecgrad
2970 if (icheckgrad.eq.1) then
2972 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
2974 dc_norm(k,i)=dc(k,i)*fac
2976 c write (iout,*) 'i',i,' fac',fac
2979 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2980 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
2981 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
2982 c call vec_and_deriv
2988 time_mat=time_mat+MPI_Wtime()-time01
2992 cd write (iout,*) 'i=',i
2994 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
2997 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
2998 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
3011 cd print '(a)','Enter EELEC'
3012 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
3014 gel_loc_loc(i)=0.0d0
3019 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
3021 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
3023 do i=iturn3_start,iturn3_end
3027 dx_normi=dc_norm(1,i)
3028 dy_normi=dc_norm(2,i)
3029 dz_normi=dc_norm(3,i)
3030 xmedi=c(1,i)+0.5d0*dxi
3031 ymedi=c(2,i)+0.5d0*dyi
3032 zmedi=c(3,i)+0.5d0*dzi
3034 call eelecij(i,i+2,ees,evdw1,eel_loc)
3035 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
3036 num_cont_hb(i)=num_conti
3038 do i=iturn4_start,iturn4_end
3042 dx_normi=dc_norm(1,i)
3043 dy_normi=dc_norm(2,i)
3044 dz_normi=dc_norm(3,i)
3045 xmedi=c(1,i)+0.5d0*dxi
3046 ymedi=c(2,i)+0.5d0*dyi
3047 zmedi=c(3,i)+0.5d0*dzi
3048 num_conti=num_cont_hb(i)
3049 call eelecij(i,i+3,ees,evdw1,eel_loc)
3050 if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
3051 num_cont_hb(i)=num_conti
3054 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
3056 do i=iatel_s,iatel_e
3060 dx_normi=dc_norm(1,i)
3061 dy_normi=dc_norm(2,i)
3062 dz_normi=dc_norm(3,i)
3063 xmedi=c(1,i)+0.5d0*dxi
3064 ymedi=c(2,i)+0.5d0*dyi
3065 zmedi=c(3,i)+0.5d0*dzi
3066 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
3067 num_conti=num_cont_hb(i)
3068 do j=ielstart(i),ielend(i)
3069 call eelecij(i,j,ees,evdw1,eel_loc)
3071 num_cont_hb(i)=num_conti
3073 c write (iout,*) "Number of loop steps in EELEC:",ind
3075 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
3076 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
3078 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
3079 ccc eel_loc=eel_loc+eello_turn3
3080 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
3083 C-------------------------------------------------------------------------------
3084 subroutine eelecij(i,j,ees,evdw1,eel_loc)
3085 implicit real*8 (a-h,o-z)
3086 include 'DIMENSIONS'
3090 include 'COMMON.CONTROL'
3091 include 'COMMON.IOUNITS'
3092 include 'COMMON.GEO'
3093 include 'COMMON.VAR'
3094 include 'COMMON.LOCAL'
3095 include 'COMMON.CHAIN'
3096 include 'COMMON.DERIV'
3097 include 'COMMON.INTERACT'
3098 include 'COMMON.CONTACTS'
3099 include 'COMMON.TORSION'
3100 include 'COMMON.VECTORS'
3101 include 'COMMON.FFIELD'
3102 include 'COMMON.TIME1'
3103 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
3104 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
3105 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
3106 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
3107 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3108 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3110 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
3112 double precision scal_el /1.0d0/
3114 double precision scal_el /0.5d0/
3117 C 13-go grudnia roku pamietnego...
3118 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
3119 & 0.0d0,1.0d0,0.0d0,
3120 & 0.0d0,0.0d0,1.0d0/
3121 c time00=MPI_Wtime()
3122 cd write (iout,*) "eelecij",i,j
3126 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
3127 aaa=app(iteli,itelj)
3128 bbb=bpp(iteli,itelj)
3129 ael6i=ael6(iteli,itelj)
3130 ael3i=ael3(iteli,itelj)
3134 dx_normj=dc_norm(1,j)
3135 dy_normj=dc_norm(2,j)
3136 dz_normj=dc_norm(3,j)
3137 xj=c(1,j)+0.5D0*dxj-xmedi
3138 yj=c(2,j)+0.5D0*dyj-ymedi
3139 zj=c(3,j)+0.5D0*dzj-zmedi
3140 rij=xj*xj+yj*yj+zj*zj
3146 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3147 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3148 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3149 fac=cosa-3.0D0*cosb*cosg
3151 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3152 if (j.eq.i+2) ev1=scal_el*ev1
3157 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3160 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3161 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3164 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3165 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3166 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3167 cd & xmedi,ymedi,zmedi,xj,yj,zj
3169 if (energy_dec) then
3170 write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
3171 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3175 C Calculate contributions to the Cartesian gradient.
3178 facvdw=-6*rrmij*(ev1+evdwij)
3179 facel=-3*rrmij*(el1+eesij)
3185 * Radial derivatives. First process both termini of the fragment (i,j)
3191 c ghalf=0.5D0*ggg(k)
3192 c gelc(k,i)=gelc(k,i)+ghalf
3193 c gelc(k,j)=gelc(k,j)+ghalf
3195 c 9/28/08 AL Gradient compotents will be summed only at the end
3197 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3198 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3201 * Loop over residues i+1 thru j-1.
3205 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3212 c ghalf=0.5D0*ggg(k)
3213 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3214 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3216 c 9/28/08 AL Gradient compotents will be summed only at the end
3218 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3219 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3222 * Loop over residues i+1 thru j-1.
3226 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3233 fac=-3*rrmij*(facvdw+facvdw+facel)
3238 * Radial derivatives. First process both termini of the fragment (i,j)
3244 c ghalf=0.5D0*ggg(k)
3245 c gelc(k,i)=gelc(k,i)+ghalf
3246 c gelc(k,j)=gelc(k,j)+ghalf
3248 c 9/28/08 AL Gradient compotents will be summed only at the end
3250 gelc_long(k,j)=gelc(k,j)+ggg(k)
3251 gelc_long(k,i)=gelc(k,i)-ggg(k)
3254 * Loop over residues i+1 thru j-1.
3258 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3261 c 9/28/08 AL Gradient compotents will be summed only at the end
3266 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3267 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3273 ecosa=2.0D0*fac3*fac1+fac4
3276 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3277 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3279 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3280 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3282 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3283 cd & (dcosg(k),k=1,3)
3285 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3288 c ghalf=0.5D0*ggg(k)
3289 c gelc(k,i)=gelc(k,i)+ghalf
3290 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3291 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3292 c gelc(k,j)=gelc(k,j)+ghalf
3293 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3294 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3298 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3303 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3304 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3306 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3307 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3308 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3309 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3311 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3312 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3313 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3315 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3316 C energy of a peptide unit is assumed in the form of a second-order
3317 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3318 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3319 C are computed for EVERY pair of non-contiguous peptide groups.
3321 if (j.lt.nres-1) then
3332 muij(kkk)=mu(k,i)*mu(l,j)
3335 cd write (iout,*) 'EELEC: i',i,' j',j
3336 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3337 cd write(iout,*) 'muij',muij
3338 ury=scalar(uy(1,i),erij)
3339 urz=scalar(uz(1,i),erij)
3340 vry=scalar(uy(1,j),erij)
3341 vrz=scalar(uz(1,j),erij)
3342 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3343 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3344 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3345 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3346 fac=dsqrt(-ael6i)*r3ij
3351 cd write (iout,'(4i5,4f10.5)')
3352 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3353 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3354 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3355 cd & uy(:,j),uz(:,j)
3356 cd write (iout,'(4f10.5)')
3357 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3358 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3359 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3360 cd write (iout,'(9f10.5/)')
3361 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3362 C Derivatives of the elements of A in virtual-bond vectors
3363 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3365 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3366 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3367 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3368 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3369 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3370 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3371 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3372 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3373 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3374 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3375 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3376 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3378 C Compute radial contributions to the gradient
3396 C Add the contributions coming from er
3399 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3400 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3401 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3402 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3405 C Derivatives in DC(i)
3406 cgrad ghalf1=0.5d0*agg(k,1)
3407 cgrad ghalf2=0.5d0*agg(k,2)
3408 cgrad ghalf3=0.5d0*agg(k,3)
3409 cgrad ghalf4=0.5d0*agg(k,4)
3410 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3411 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3412 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3413 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3414 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3415 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3416 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3417 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3418 C Derivatives in DC(i+1)
3419 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3420 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3421 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3422 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3423 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3424 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3425 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3426 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3427 C Derivatives in DC(j)
3428 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3429 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3430 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3431 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3432 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3433 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3434 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3435 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3436 C Derivatives in DC(j+1) or DC(nres-1)
3437 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3438 & -3.0d0*vryg(k,3)*ury)
3439 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3440 & -3.0d0*vrzg(k,3)*ury)
3441 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3442 & -3.0d0*vryg(k,3)*urz)
3443 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3444 & -3.0d0*vrzg(k,3)*urz)
3445 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3447 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3460 aggi(k,l)=-aggi(k,l)
3461 aggi1(k,l)=-aggi1(k,l)
3462 aggj(k,l)=-aggj(k,l)
3463 aggj1(k,l)=-aggj1(k,l)
3466 if (j.lt.nres-1) then
3472 aggi(k,l)=-aggi(k,l)
3473 aggi1(k,l)=-aggi1(k,l)
3474 aggj(k,l)=-aggj(k,l)
3475 aggj1(k,l)=-aggj1(k,l)
3486 aggi(k,l)=-aggi(k,l)
3487 aggi1(k,l)=-aggi1(k,l)
3488 aggj(k,l)=-aggj(k,l)
3489 aggj1(k,l)=-aggj1(k,l)
3494 IF (wel_loc.gt.0.0d0) THEN
3495 C Contribution to the local-electrostatic energy coming from the i-j pair
3496 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3498 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3500 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3501 & 'eelloc',i,j,eel_loc_ij
3503 eel_loc=eel_loc+eel_loc_ij
3504 C Partial derivatives in virtual-bond dihedral angles gamma
3506 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3507 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3508 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3509 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3510 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3511 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3512 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3514 ggg(l)=agg(l,1)*muij(1)+
3515 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3516 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3517 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3518 cgrad ghalf=0.5d0*ggg(l)
3519 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3520 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3524 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3527 C Remaining derivatives of eello
3529 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3530 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3531 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3532 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3533 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3534 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3535 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3536 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3539 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3540 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3541 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3542 & .and. num_conti.le.maxconts) then
3543 c write (iout,*) i,j," entered corr"
3545 C Calculate the contact function. The ith column of the array JCONT will
3546 C contain the numbers of atoms that make contacts with the atom I (of numbers
3547 C greater than I). The arrays FACONT and GACONT will contain the values of
3548 C the contact function and its derivative.
3549 c r0ij=1.02D0*rpp(iteli,itelj)
3550 c r0ij=1.11D0*rpp(iteli,itelj)
3551 r0ij=2.20D0*rpp(iteli,itelj)
3552 c r0ij=1.55D0*rpp(iteli,itelj)
3553 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3554 if (fcont.gt.0.0D0) then
3555 num_conti=num_conti+1
3556 if (num_conti.gt.maxconts) then
3557 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3558 & ' will skip next contacts for this conf.'
3560 jcont_hb(num_conti,i)=j
3561 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3562 cd & " jcont_hb",jcont_hb(num_conti,i)
3563 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3564 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3565 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3567 d_cont(num_conti,i)=rij
3568 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3569 C --- Electrostatic-interaction matrix ---
3570 a_chuj(1,1,num_conti,i)=a22
3571 a_chuj(1,2,num_conti,i)=a23
3572 a_chuj(2,1,num_conti,i)=a32
3573 a_chuj(2,2,num_conti,i)=a33
3574 C --- Gradient of rij
3576 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3583 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3584 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3585 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3586 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3587 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3592 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3593 C Calculate contact energies
3595 wij=cosa-3.0D0*cosb*cosg
3598 c fac3=dsqrt(-ael6i)/r0ij**3
3599 fac3=dsqrt(-ael6i)*r3ij
3600 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3601 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3602 if (ees0tmp.gt.0) then
3603 ees0pij=dsqrt(ees0tmp)
3607 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3608 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3609 if (ees0tmp.gt.0) then
3610 ees0mij=dsqrt(ees0tmp)
3615 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3616 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3617 C Diagnostics. Comment out or remove after debugging!
3618 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3619 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3620 c ees0m(num_conti,i)=0.0D0
3622 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3623 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3624 C Angular derivatives of the contact function
3625 ees0pij1=fac3/ees0pij
3626 ees0mij1=fac3/ees0mij
3627 fac3p=-3.0D0*fac3*rrmij
3628 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3629 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3631 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3632 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3633 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3634 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3635 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3636 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3637 ecosap=ecosa1+ecosa2
3638 ecosbp=ecosb1+ecosb2
3639 ecosgp=ecosg1+ecosg2
3640 ecosam=ecosa1-ecosa2
3641 ecosbm=ecosb1-ecosb2
3642 ecosgm=ecosg1-ecosg2
3651 facont_hb(num_conti,i)=fcont
3652 fprimcont=fprimcont/rij
3653 cd facont_hb(num_conti,i)=1.0D0
3654 C Following line is for diagnostics.
3657 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3658 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3661 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3662 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3664 gggp(1)=gggp(1)+ees0pijp*xj
3665 gggp(2)=gggp(2)+ees0pijp*yj
3666 gggp(3)=gggp(3)+ees0pijp*zj
3667 gggm(1)=gggm(1)+ees0mijp*xj
3668 gggm(2)=gggm(2)+ees0mijp*yj
3669 gggm(3)=gggm(3)+ees0mijp*zj
3670 C Derivatives due to the contact function
3671 gacont_hbr(1,num_conti,i)=fprimcont*xj
3672 gacont_hbr(2,num_conti,i)=fprimcont*yj
3673 gacont_hbr(3,num_conti,i)=fprimcont*zj
3676 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3677 c following the change of gradient-summation algorithm.
3679 cgrad ghalfp=0.5D0*gggp(k)
3680 cgrad ghalfm=0.5D0*gggm(k)
3681 gacontp_hb1(k,num_conti,i)=!ghalfp
3682 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3683 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3684 gacontp_hb2(k,num_conti,i)=!ghalfp
3685 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3686 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3687 gacontp_hb3(k,num_conti,i)=gggp(k)
3688 gacontm_hb1(k,num_conti,i)=!ghalfm
3689 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3690 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3691 gacontm_hb2(k,num_conti,i)=!ghalfm
3692 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3693 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3694 gacontm_hb3(k,num_conti,i)=gggm(k)
3696 C Diagnostics. Comment out or remove after debugging!
3698 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3699 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3700 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3701 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3702 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3703 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3706 endif ! num_conti.le.maxconts
3709 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3712 ghalf=0.5d0*agg(l,k)
3713 aggi(l,k)=aggi(l,k)+ghalf
3714 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3715 aggj(l,k)=aggj(l,k)+ghalf
3718 if (j.eq.nres-1 .and. i.lt.j-2) then
3721 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3726 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3729 C-----------------------------------------------------------------------------
3730 subroutine eturn3(i,eello_turn3)
3731 C Third- and fourth-order contributions from turns
3732 implicit real*8 (a-h,o-z)
3733 include 'DIMENSIONS'
3734 include 'COMMON.IOUNITS'
3735 include 'COMMON.GEO'
3736 include 'COMMON.VAR'
3737 include 'COMMON.LOCAL'
3738 include 'COMMON.CHAIN'
3739 include 'COMMON.DERIV'
3740 include 'COMMON.INTERACT'
3741 include 'COMMON.CONTACTS'
3742 include 'COMMON.TORSION'
3743 include 'COMMON.VECTORS'
3744 include 'COMMON.FFIELD'
3745 include 'COMMON.CONTROL'
3747 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3748 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3749 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3750 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3751 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3752 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3753 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3756 c write (iout,*) "eturn3",i,j,j1,j2
3761 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3763 C Third-order contributions
3770 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3771 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3772 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3773 call transpose2(auxmat(1,1),auxmat1(1,1))
3774 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3775 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3776 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3777 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3778 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3779 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3780 cd & ' eello_turn3_num',4*eello_turn3_num
3781 C Derivatives in gamma(i)
3782 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3783 call transpose2(auxmat2(1,1),auxmat3(1,1))
3784 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3785 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3786 C Derivatives in gamma(i+1)
3787 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3788 call transpose2(auxmat2(1,1),auxmat3(1,1))
3789 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3790 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3791 & +0.5d0*(pizda(1,1)+pizda(2,2))
3792 C Cartesian derivatives
3794 c ghalf1=0.5d0*agg(l,1)
3795 c ghalf2=0.5d0*agg(l,2)
3796 c ghalf3=0.5d0*agg(l,3)
3797 c ghalf4=0.5d0*agg(l,4)
3798 a_temp(1,1)=aggi(l,1)!+ghalf1
3799 a_temp(1,2)=aggi(l,2)!+ghalf2
3800 a_temp(2,1)=aggi(l,3)!+ghalf3
3801 a_temp(2,2)=aggi(l,4)!+ghalf4
3802 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3803 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3804 & +0.5d0*(pizda(1,1)+pizda(2,2))
3805 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3806 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3807 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3808 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3809 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3810 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3811 & +0.5d0*(pizda(1,1)+pizda(2,2))
3812 a_temp(1,1)=aggj(l,1)!+ghalf1
3813 a_temp(1,2)=aggj(l,2)!+ghalf2
3814 a_temp(2,1)=aggj(l,3)!+ghalf3
3815 a_temp(2,2)=aggj(l,4)!+ghalf4
3816 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3817 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3818 & +0.5d0*(pizda(1,1)+pizda(2,2))
3819 a_temp(1,1)=aggj1(l,1)
3820 a_temp(1,2)=aggj1(l,2)
3821 a_temp(2,1)=aggj1(l,3)
3822 a_temp(2,2)=aggj1(l,4)
3823 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3824 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3825 & +0.5d0*(pizda(1,1)+pizda(2,2))
3829 C-------------------------------------------------------------------------------
3830 subroutine eturn4(i,eello_turn4)
3831 C Third- and fourth-order contributions from turns
3832 implicit real*8 (a-h,o-z)
3833 include 'DIMENSIONS'
3834 include 'COMMON.IOUNITS'
3835 include 'COMMON.GEO'
3836 include 'COMMON.VAR'
3837 include 'COMMON.LOCAL'
3838 include 'COMMON.CHAIN'
3839 include 'COMMON.DERIV'
3840 include 'COMMON.INTERACT'
3841 include 'COMMON.CONTACTS'
3842 include 'COMMON.TORSION'
3843 include 'COMMON.VECTORS'
3844 include 'COMMON.FFIELD'
3845 include 'COMMON.CONTROL'
3847 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3848 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3849 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
3850 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3851 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3852 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3853 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3856 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3858 C Fourth-order contributions
3866 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3867 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3868 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3873 iti1=itortyp(itype(i+1))
3874 iti2=itortyp(itype(i+2))
3875 iti3=itortyp(itype(i+3))
3876 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3877 call transpose2(EUg(1,1,i+1),e1t(1,1))
3878 call transpose2(Eug(1,1,i+2),e2t(1,1))
3879 call transpose2(Eug(1,1,i+3),e3t(1,1))
3880 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3881 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3882 s1=scalar2(b1(1,iti2),auxvec(1))
3883 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3884 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3885 s2=scalar2(b1(1,iti1),auxvec(1))
3886 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3887 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3888 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3889 eello_turn4=eello_turn4-(s1+s2+s3)
3890 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3891 & 'eturn4',i,j,-(s1+s2+s3)
3892 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3893 cd & ' eello_turn4_num',8*eello_turn4_num
3894 C Derivatives in gamma(i)
3895 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
3896 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
3897 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
3898 s1=scalar2(b1(1,iti2),auxvec(1))
3899 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
3900 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3901 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
3902 C Derivatives in gamma(i+1)
3903 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
3904 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
3905 s2=scalar2(b1(1,iti1),auxvec(1))
3906 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
3907 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
3908 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3909 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
3910 C Derivatives in gamma(i+2)
3911 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
3912 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
3913 s1=scalar2(b1(1,iti2),auxvec(1))
3914 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
3915 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
3916 s2=scalar2(b1(1,iti1),auxvec(1))
3917 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
3918 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
3919 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3920 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
3921 C Cartesian derivatives
3922 C Derivatives of this turn contributions in DC(i+2)
3923 if (j.lt.nres-1) then
3925 a_temp(1,1)=agg(l,1)
3926 a_temp(1,2)=agg(l,2)
3927 a_temp(2,1)=agg(l,3)
3928 a_temp(2,2)=agg(l,4)
3929 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3930 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3931 s1=scalar2(b1(1,iti2),auxvec(1))
3932 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3933 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3934 s2=scalar2(b1(1,iti1),auxvec(1))
3935 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3936 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3937 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3939 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
3942 C Remaining derivatives of this turn contribution
3944 a_temp(1,1)=aggi(l,1)
3945 a_temp(1,2)=aggi(l,2)
3946 a_temp(2,1)=aggi(l,3)
3947 a_temp(2,2)=aggi(l,4)
3948 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3949 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3950 s1=scalar2(b1(1,iti2),auxvec(1))
3951 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3952 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3953 s2=scalar2(b1(1,iti1),auxvec(1))
3954 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3955 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3956 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3957 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
3958 a_temp(1,1)=aggi1(l,1)
3959 a_temp(1,2)=aggi1(l,2)
3960 a_temp(2,1)=aggi1(l,3)
3961 a_temp(2,2)=aggi1(l,4)
3962 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3963 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3964 s1=scalar2(b1(1,iti2),auxvec(1))
3965 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3966 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3967 s2=scalar2(b1(1,iti1),auxvec(1))
3968 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3969 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3970 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3971 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
3972 a_temp(1,1)=aggj(l,1)
3973 a_temp(1,2)=aggj(l,2)
3974 a_temp(2,1)=aggj(l,3)
3975 a_temp(2,2)=aggj(l,4)
3976 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3977 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3978 s1=scalar2(b1(1,iti2),auxvec(1))
3979 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3980 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3981 s2=scalar2(b1(1,iti1),auxvec(1))
3982 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3983 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3984 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3985 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
3986 a_temp(1,1)=aggj1(l,1)
3987 a_temp(1,2)=aggj1(l,2)
3988 a_temp(2,1)=aggj1(l,3)
3989 a_temp(2,2)=aggj1(l,4)
3990 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3991 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3992 s1=scalar2(b1(1,iti2),auxvec(1))
3993 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3994 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3995 s2=scalar2(b1(1,iti1),auxvec(1))
3996 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3997 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3998 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3999 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4000 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4004 C-----------------------------------------------------------------------------
4005 subroutine vecpr(u,v,w)
4006 implicit real*8(a-h,o-z)
4007 dimension u(3),v(3),w(3)
4008 w(1)=u(2)*v(3)-u(3)*v(2)
4009 w(2)=-u(1)*v(3)+u(3)*v(1)
4010 w(3)=u(1)*v(2)-u(2)*v(1)
4013 C-----------------------------------------------------------------------------
4014 subroutine unormderiv(u,ugrad,unorm,ungrad)
4015 C This subroutine computes the derivatives of a normalized vector u, given
4016 C the derivatives computed without normalization conditions, ugrad. Returns
4019 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4020 double precision vec(3)
4021 double precision scalar
4023 c write (2,*) 'ugrad',ugrad
4026 vec(i)=scalar(ugrad(1,i),u(1))
4028 c write (2,*) 'vec',vec
4031 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4034 c write (2,*) 'ungrad',ungrad
4037 C-----------------------------------------------------------------------------
4038 subroutine escp_soft_sphere(evdw2,evdw2_14)
4040 C This subroutine calculates the excluded-volume interaction energy between
4041 C peptide-group centers and side chains and its gradient in virtual-bond and
4042 C side-chain vectors.
4044 implicit real*8 (a-h,o-z)
4045 include 'DIMENSIONS'
4046 include 'COMMON.GEO'
4047 include 'COMMON.VAR'
4048 include 'COMMON.LOCAL'
4049 include 'COMMON.CHAIN'
4050 include 'COMMON.DERIV'
4051 include 'COMMON.INTERACT'
4052 include 'COMMON.FFIELD'
4053 include 'COMMON.IOUNITS'
4054 include 'COMMON.CONTROL'
4059 cd print '(a)','Enter ESCP'
4060 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4061 do i=iatscp_s,iatscp_e
4063 xi=0.5D0*(c(1,i)+c(1,i+1))
4064 yi=0.5D0*(c(2,i)+c(2,i+1))
4065 zi=0.5D0*(c(3,i)+c(3,i+1))
4067 do iint=1,nscp_gr(i)
4069 do j=iscpstart(i,iint),iscpend(i,iint)
4071 C Uncomment following three lines for SC-p interactions
4075 C Uncomment following three lines for Ca-p interactions
4079 rij=xj*xj+yj*yj+zj*zj
4082 if (rij.lt.r0ijsq) then
4083 evdwij=0.25d0*(rij-r0ijsq)**2
4091 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4096 cgrad if (j.lt.i) then
4097 cd write (iout,*) 'j<i'
4098 C Uncomment following three lines for SC-p interactions
4100 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4103 cd write (iout,*) 'j>i'
4105 cgrad ggg(k)=-ggg(k)
4106 C Uncomment following line for SC-p interactions
4107 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4111 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4113 cgrad kstart=min0(i+1,j)
4114 cgrad kend=max0(i-1,j-1)
4115 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4116 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4117 cgrad do k=kstart,kend
4119 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4123 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4124 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4132 C-----------------------------------------------------------------------------
4133 subroutine escp(evdw2,evdw2_14)
4135 C This subroutine calculates the excluded-volume interaction energy between
4136 C peptide-group centers and side chains and its gradient in virtual-bond and
4137 C side-chain vectors.
4139 implicit real*8 (a-h,o-z)
4140 include 'DIMENSIONS'
4141 include 'COMMON.GEO'
4142 include 'COMMON.VAR'
4143 include 'COMMON.LOCAL'
4144 include 'COMMON.CHAIN'
4145 include 'COMMON.DERIV'
4146 include 'COMMON.INTERACT'
4147 include 'COMMON.FFIELD'
4148 include 'COMMON.IOUNITS'
4149 include 'COMMON.CONTROL'
4153 cd print '(a)','Enter ESCP'
4154 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4155 do i=iatscp_s,iatscp_e
4157 xi=0.5D0*(c(1,i)+c(1,i+1))
4158 yi=0.5D0*(c(2,i)+c(2,i+1))
4159 zi=0.5D0*(c(3,i)+c(3,i+1))
4161 do iint=1,nscp_gr(i)
4163 do j=iscpstart(i,iint),iscpend(i,iint)
4165 C Uncomment following three lines for SC-p interactions
4169 C Uncomment following three lines for Ca-p interactions
4173 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4175 e1=fac*fac*aad(itypj,iteli)
4176 e2=fac*bad(itypj,iteli)
4177 if (iabs(j-i) .le. 2) then
4180 evdw2_14=evdw2_14+e1+e2
4184 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
4185 & 'evdw2',i,j,evdwij
4187 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4189 fac=-(evdwij+e1)*rrij
4193 cgrad if (j.lt.i) then
4194 cd write (iout,*) 'j<i'
4195 C Uncomment following three lines for SC-p interactions
4197 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4200 cd write (iout,*) 'j>i'
4202 cgrad ggg(k)=-ggg(k)
4203 C Uncomment following line for SC-p interactions
4204 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4205 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4209 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4211 cgrad kstart=min0(i+1,j)
4212 cgrad kend=max0(i-1,j-1)
4213 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4214 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4215 cgrad do k=kstart,kend
4217 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4221 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4222 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4230 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4231 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4232 gradx_scp(j,i)=expon*gradx_scp(j,i)
4235 C******************************************************************************
4239 C To save time the factor EXPON has been extracted from ALL components
4240 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4243 C******************************************************************************
4246 C--------------------------------------------------------------------------
4247 subroutine edis(ehpb)
4249 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4251 implicit real*8 (a-h,o-z)
4252 include 'DIMENSIONS'
4253 include 'COMMON.SBRIDGE'
4254 include 'COMMON.CHAIN'
4255 include 'COMMON.DERIV'
4256 include 'COMMON.VAR'
4257 include 'COMMON.INTERACT'
4258 include 'COMMON.IOUNITS'
4261 c write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4262 c write(iout,*)'link_start=',link_start,' link_end=',link_end
4263 if (link_end.eq.0) return
4264 do i=link_start,link_end
4265 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4266 C CA-CA distance used in regularization of structure.
4269 C iii and jjj point to the residues for which the distance is assigned.
4270 if (ii.gt.nres) then
4277 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4278 c & dhpb(i),dhpb1(i),forcon(i)
4279 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4280 C distance and angle dependent SS bond potential.
4281 if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4282 call ssbond_ene(iii,jjj,eij)
4284 c write (iout,*) "eij",eij
4285 else if (ii.gt.nres .and. jj.gt.nres) then
4286 c Restraints from contact prediction
4288 if (dhpb1(i).gt.0.0d0) then
4289 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4290 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4291 c write (iout,*) "beta nmr",
4292 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4296 C Get the force constant corresponding to this distance.
4298 C Calculate the contribution to energy.
4299 ehpb=ehpb+waga*rdis*rdis
4300 c write (iout,*) "beta reg",dd,waga*rdis*rdis
4302 C Evaluate gradient.
4307 ggg(j)=fac*(c(j,jj)-c(j,ii))
4310 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4311 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4314 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4315 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4318 C Calculate the distance between the two points and its difference from the
4321 if (dhpb1(i).gt.0.0d0) then
4322 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4323 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
4324 c write (iout,*) "alph nmr",
4325 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
4328 C Get the force constant corresponding to this distance.
4330 C Calculate the contribution to energy.
4331 ehpb=ehpb+waga*rdis*rdis
4332 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
4334 C Evaluate gradient.
4338 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4339 cd & ' waga=',waga,' fac=',fac
4341 ggg(j)=fac*(c(j,jj)-c(j,ii))
4343 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4344 C If this is a SC-SC distance, we need to calculate the contributions to the
4345 C Cartesian gradient in the SC vectors (ghpbx).
4348 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4349 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4352 cgrad do j=iii,jjj-1
4354 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4358 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4359 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4366 C--------------------------------------------------------------------------
4367 subroutine ssbond_ene(i,j,eij)
4369 C Calculate the distance and angle dependent SS-bond potential energy
4370 C using a free-energy function derived based on RHF/6-31G** ab initio
4371 C calculations of diethyl disulfide.
4373 C A. Liwo and U. Kozlowska, 11/24/03
4375 implicit real*8 (a-h,o-z)
4376 include 'DIMENSIONS'
4377 include 'COMMON.SBRIDGE'
4378 include 'COMMON.CHAIN'
4379 include 'COMMON.DERIV'
4380 include 'COMMON.LOCAL'
4381 include 'COMMON.INTERACT'
4382 include 'COMMON.VAR'
4383 include 'COMMON.IOUNITS'
4384 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4389 dxi=dc_norm(1,nres+i)
4390 dyi=dc_norm(2,nres+i)
4391 dzi=dc_norm(3,nres+i)
4392 c dsci_inv=dsc_inv(itypi)
4393 dsci_inv=vbld_inv(nres+i)
4395 c dscj_inv=dsc_inv(itypj)
4396 dscj_inv=vbld_inv(nres+j)
4400 dxj=dc_norm(1,nres+j)
4401 dyj=dc_norm(2,nres+j)
4402 dzj=dc_norm(3,nres+j)
4403 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4408 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4409 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4410 om12=dxi*dxj+dyi*dyj+dzi*dzj
4412 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4413 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4419 deltat12=om2-om1+2.0d0
4421 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4422 & +akct*deltad*deltat12+ebr
4423 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
4425 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4426 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4427 c & " deltat12",deltat12," eij",eij
4428 ed=2*akcm*deltad+akct*deltat12
4430 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4431 eom1=-2*akth*deltat1-pom1-om2*pom2
4432 eom2= 2*akth*deltat2+pom1-om1*pom2
4435 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4436 ghpbx(k,i)=ghpbx(k,i)-ggk
4437 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4438 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4439 ghpbx(k,j)=ghpbx(k,j)+ggk
4440 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4441 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4442 ghpbc(k,i)=ghpbc(k,i)-ggk
4443 ghpbc(k,j)=ghpbc(k,j)+ggk
4446 C Calculate the components of the gradient in DC and X
4450 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4455 C--------------------------------------------------------------------------
4456 subroutine ebond(estr)
4458 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4460 implicit real*8 (a-h,o-z)
4461 include 'DIMENSIONS'
4462 include 'COMMON.LOCAL'
4463 include 'COMMON.GEO'
4464 include 'COMMON.INTERACT'
4465 include 'COMMON.DERIV'
4466 include 'COMMON.VAR'
4467 include 'COMMON.CHAIN'
4468 include 'COMMON.IOUNITS'
4469 include 'COMMON.NAMES'
4470 include 'COMMON.FFIELD'
4471 include 'COMMON.CONTROL'
4472 include 'COMMON.SETUP'
4473 double precision u(3),ud(3)
4475 do i=ibondp_start,ibondp_end
4476 diff = vbld(i)-vbldp0
4477 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
4480 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4482 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4486 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4488 do i=ibond_start,ibond_end
4493 diff=vbld(i+nres)-vbldsc0(1,iti)
4494 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4495 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
4496 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4498 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4502 diff=vbld(i+nres)-vbldsc0(j,iti)
4503 ud(j)=aksc(j,iti)*diff
4504 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4518 uprod2=uprod2*u(k)*u(k)
4522 usumsqder=usumsqder+ud(j)*uprod2
4524 estr=estr+uprod/usum
4526 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4534 C--------------------------------------------------------------------------
4535 subroutine ebend(etheta)
4537 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4538 C angles gamma and its derivatives in consecutive thetas and gammas.
4540 implicit real*8 (a-h,o-z)
4541 include 'DIMENSIONS'
4542 include 'COMMON.LOCAL'
4543 include 'COMMON.GEO'
4544 include 'COMMON.INTERACT'
4545 include 'COMMON.DERIV'
4546 include 'COMMON.VAR'
4547 include 'COMMON.CHAIN'
4548 include 'COMMON.IOUNITS'
4549 include 'COMMON.NAMES'
4550 include 'COMMON.FFIELD'
4551 include 'COMMON.CONTROL'
4552 common /calcthet/ term1,term2,termm,diffak,ratak,
4553 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4554 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4555 double precision y(2),z(2)
4557 c time11=dexp(-2*time)
4560 c write (*,'(a,i2)') 'EBEND ICG=',icg
4561 do i=ithet_start,ithet_end
4562 C Zero the energy function and its derivative at 0 or pi.
4563 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4568 if (phii.ne.phii) phii=150.0
4581 if (phii1.ne.phii1) phii1=150.0
4593 C Calculate the "mean" value of theta from the part of the distribution
4594 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4595 C In following comments this theta will be referred to as t_c.
4596 thet_pred_mean=0.0d0
4600 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4602 dthett=thet_pred_mean*ssd
4603 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4604 C Derivatives of the "mean" values in gamma1 and gamma2.
4605 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
4606 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
4607 if (theta(i).gt.pi-delta) then
4608 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4610 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4611 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4612 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4614 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4616 else if (theta(i).lt.delta) then
4617 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4618 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4619 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4621 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4622 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4625 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4628 etheta=etheta+ethetai
4629 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4631 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4632 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4633 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
4635 C Ufff.... We've done all this!!!
4638 C---------------------------------------------------------------------------
4639 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4641 implicit real*8 (a-h,o-z)
4642 include 'DIMENSIONS'
4643 include 'COMMON.LOCAL'
4644 include 'COMMON.IOUNITS'
4645 common /calcthet/ term1,term2,termm,diffak,ratak,
4646 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4647 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4648 C Calculate the contributions to both Gaussian lobes.
4649 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4650 C The "polynomial part" of the "standard deviation" of this part of
4654 sig=sig*thet_pred_mean+polthet(j,it)
4656 C Derivative of the "interior part" of the "standard deviation of the"
4657 C gamma-dependent Gaussian lobe in t_c.
4658 sigtc=3*polthet(3,it)
4660 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4663 C Set the parameters of both Gaussian lobes of the distribution.
4664 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4665 fac=sig*sig+sigc0(it)
4668 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4669 sigsqtc=-4.0D0*sigcsq*sigtc
4670 c print *,i,sig,sigtc,sigsqtc
4671 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4672 sigtc=-sigtc/(fac*fac)
4673 C Following variable is sigma(t_c)**(-2)
4674 sigcsq=sigcsq*sigcsq
4676 sig0inv=1.0D0/sig0i**2
4677 delthec=thetai-thet_pred_mean
4678 delthe0=thetai-theta0i
4679 term1=-0.5D0*sigcsq*delthec*delthec
4680 term2=-0.5D0*sig0inv*delthe0*delthe0
4681 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4682 C NaNs in taking the logarithm. We extract the largest exponent which is added
4683 C to the energy (this being the log of the distribution) at the end of energy
4684 C term evaluation for this virtual-bond angle.
4685 if (term1.gt.term2) then
4687 term2=dexp(term2-termm)
4691 term1=dexp(term1-termm)
4694 C The ratio between the gamma-independent and gamma-dependent lobes of
4695 C the distribution is a Gaussian function of thet_pred_mean too.
4696 diffak=gthet(2,it)-thet_pred_mean
4697 ratak=diffak/gthet(3,it)**2
4698 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4699 C Let's differentiate it in thet_pred_mean NOW.
4701 C Now put together the distribution terms to make complete distribution.
4702 termexp=term1+ak*term2
4703 termpre=sigc+ak*sig0i
4704 C Contribution of the bending energy from this theta is just the -log of
4705 C the sum of the contributions from the two lobes and the pre-exponential
4706 C factor. Simple enough, isn't it?
4707 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4708 C NOW the derivatives!!!
4709 C 6/6/97 Take into account the deformation.
4710 E_theta=(delthec*sigcsq*term1
4711 & +ak*delthe0*sig0inv*term2)/termexp
4712 E_tc=((sigtc+aktc*sig0i)/termpre
4713 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4714 & aktc*term2)/termexp)
4717 c-----------------------------------------------------------------------------
4718 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4719 implicit real*8 (a-h,o-z)
4720 include 'DIMENSIONS'
4721 include 'COMMON.LOCAL'
4722 include 'COMMON.IOUNITS'
4723 common /calcthet/ term1,term2,termm,diffak,ratak,
4724 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4725 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4726 delthec=thetai-thet_pred_mean
4727 delthe0=thetai-theta0i
4728 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4729 t3 = thetai-thet_pred_mean
4733 t14 = t12+t6*sigsqtc
4735 t21 = thetai-theta0i
4741 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4742 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4743 & *(-t12*t9-ak*sig0inv*t27)
4747 C--------------------------------------------------------------------------
4748 subroutine ebend(etheta)
4750 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4751 C angles gamma and its derivatives in consecutive thetas and gammas.
4752 C ab initio-derived potentials from
4753 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4755 implicit real*8 (a-h,o-z)
4756 include 'DIMENSIONS'
4757 include 'COMMON.LOCAL'
4758 include 'COMMON.GEO'
4759 include 'COMMON.INTERACT'
4760 include 'COMMON.DERIV'
4761 include 'COMMON.VAR'
4762 include 'COMMON.CHAIN'
4763 include 'COMMON.IOUNITS'
4764 include 'COMMON.NAMES'
4765 include 'COMMON.FFIELD'
4766 include 'COMMON.CONTROL'
4767 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4768 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4769 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4770 & sinph1ph2(maxdouble,maxdouble)
4771 logical lprn /.false./, lprn1 /.false./
4773 do i=ithet_start,ithet_end
4777 theti2=0.5d0*theta(i)
4778 ityp2=ithetyp(itype(i-1))
4780 coskt(k)=dcos(k*theti2)
4781 sinkt(k)=dsin(k*theti2)
4786 if (phii.ne.phii) phii=150.0
4790 ityp1=ithetyp(itype(i-2))
4792 cosph1(k)=dcos(k*phii)
4793 sinph1(k)=dsin(k*phii)
4806 if (phii1.ne.phii1) phii1=150.0
4811 ityp3=ithetyp(itype(i))
4813 cosph2(k)=dcos(k*phii1)
4814 sinph2(k)=dsin(k*phii1)
4824 ethetai=aa0thet(ityp1,ityp2,ityp3)
4827 ccl=cosph1(l)*cosph2(k-l)
4828 ssl=sinph1(l)*sinph2(k-l)
4829 scl=sinph1(l)*cosph2(k-l)
4830 csl=cosph1(l)*sinph2(k-l)
4831 cosph1ph2(l,k)=ccl-ssl
4832 cosph1ph2(k,l)=ccl+ssl
4833 sinph1ph2(l,k)=scl+csl
4834 sinph1ph2(k,l)=scl-csl
4838 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4839 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4840 write (iout,*) "coskt and sinkt"
4842 write (iout,*) k,coskt(k),sinkt(k)
4846 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
4847 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
4850 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
4851 & " ethetai",ethetai
4854 write (iout,*) "cosph and sinph"
4856 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4858 write (iout,*) "cosph1ph2 and sinph2ph2"
4861 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4862 & sinph1ph2(l,k),sinph1ph2(k,l)
4865 write(iout,*) "ethetai",ethetai
4869 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
4870 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
4871 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
4872 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
4873 ethetai=ethetai+sinkt(m)*aux
4874 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4875 dephii=dephii+k*sinkt(m)*(
4876 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
4877 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
4878 dephii1=dephii1+k*sinkt(m)*(
4879 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
4880 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
4882 & write (iout,*) "m",m," k",k," bbthet",
4883 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
4884 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
4885 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
4886 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4890 & write(iout,*) "ethetai",ethetai
4894 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4895 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
4896 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4897 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
4898 ethetai=ethetai+sinkt(m)*aux
4899 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4900 dephii=dephii+l*sinkt(m)*(
4901 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
4902 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4903 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
4904 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4905 dephii1=dephii1+(k-l)*sinkt(m)*(
4906 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
4907 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
4908 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
4909 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
4911 write (iout,*) "m",m," k",k," l",l," ffthet",
4912 & ffthet(l,k,m,ityp1,ityp2,ityp3),
4913 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
4914 & ggthet(l,k,m,ityp1,ityp2,ityp3),
4915 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
4916 write (iout,*) cosph1ph2(l,k)*sinkt(m),
4917 & cosph1ph2(k,l)*sinkt(m),
4918 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4924 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4925 & i,theta(i)*rad2deg,phii*rad2deg,
4926 & phii1*rad2deg,ethetai
4927 etheta=etheta+ethetai
4928 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4929 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4930 gloc(nphi+i-2,icg)=wang*dethetai
4936 c-----------------------------------------------------------------------------
4937 subroutine esc(escloc)
4938 C Calculate the local energy of a side chain and its derivatives in the
4939 C corresponding virtual-bond valence angles THETA and the spherical angles
4941 implicit real*8 (a-h,o-z)
4942 include 'DIMENSIONS'
4943 include 'COMMON.GEO'
4944 include 'COMMON.LOCAL'
4945 include 'COMMON.VAR'
4946 include 'COMMON.INTERACT'
4947 include 'COMMON.DERIV'
4948 include 'COMMON.CHAIN'
4949 include 'COMMON.IOUNITS'
4950 include 'COMMON.NAMES'
4951 include 'COMMON.FFIELD'
4952 include 'COMMON.CONTROL'
4953 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4954 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4955 common /sccalc/ time11,time12,time112,theti,it,nlobit
4958 c write (iout,'(a)') 'ESC'
4959 do i=loc_start,loc_end
4961 if (it.eq.10) goto 1
4963 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4964 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4965 theti=theta(i+1)-pipol
4970 if (x(2).gt.pi-delta) then
4974 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
4976 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
4977 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
4979 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4980 & ddersc0(1),dersc(1))
4981 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
4982 & ddersc0(3),dersc(3))
4984 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
4986 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
4987 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
4988 & dersc0(2),esclocbi,dersc02)
4989 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
4991 call splinthet(x(2),0.5d0*delta,ss,ssd)
4996 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
4998 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
4999 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5001 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5003 c write (iout,*) escloci
5004 else if (x(2).lt.delta) then
5008 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5010 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5011 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5013 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5014 & ddersc0(1),dersc(1))
5015 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5016 & ddersc0(3),dersc(3))
5018 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5020 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5021 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5022 & dersc0(2),esclocbi,dersc02)
5023 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5028 call splinthet(x(2),0.5d0*delta,ss,ssd)
5030 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5032 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5033 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5035 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5036 c write (iout,*) escloci
5038 call enesc(x,escloci,dersc,ddummy,.false.)
5041 escloc=escloc+escloci
5042 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5043 & 'escloc',i,escloci
5044 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5046 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5048 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5049 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5054 C---------------------------------------------------------------------------
5055 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5056 implicit real*8 (a-h,o-z)
5057 include 'DIMENSIONS'
5058 include 'COMMON.GEO'
5059 include 'COMMON.LOCAL'
5060 include 'COMMON.IOUNITS'
5061 common /sccalc/ time11,time12,time112,theti,it,nlobit
5062 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5063 double precision contr(maxlob,-1:1)
5065 c write (iout,*) 'it=',it,' nlobit=',nlobit
5069 if (mixed) ddersc(j)=0.0d0
5073 C Because of periodicity of the dependence of the SC energy in omega we have
5074 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5075 C To avoid underflows, first compute & store the exponents.
5083 z(k)=x(k)-censc(k,j,it)
5088 Axk=Axk+gaussc(l,k,j,it)*z(l)
5094 expfac=expfac+Ax(k,j,iii)*z(k)
5102 C As in the case of ebend, we want to avoid underflows in exponentiation and
5103 C subsequent NaNs and INFs in energy calculation.
5104 C Find the largest exponent
5108 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5112 cd print *,'it=',it,' emin=',emin
5114 C Compute the contribution to SC energy and derivatives
5119 adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
5120 if(adexp.ne.adexp) adexp=1.0
5123 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
5125 cd print *,'j=',j,' expfac=',expfac
5126 escloc_i=escloc_i+expfac
5128 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5132 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5133 & +gaussc(k,2,j,it))*expfac
5140 dersc(1)=dersc(1)/cos(theti)**2
5141 ddersc(1)=ddersc(1)/cos(theti)**2
5144 escloci=-(dlog(escloc_i)-emin)
5146 dersc(j)=dersc(j)/escloc_i
5150 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5155 C------------------------------------------------------------------------------
5156 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5157 implicit real*8 (a-h,o-z)
5158 include 'DIMENSIONS'
5159 include 'COMMON.GEO'
5160 include 'COMMON.LOCAL'
5161 include 'COMMON.IOUNITS'
5162 common /sccalc/ time11,time12,time112,theti,it,nlobit
5163 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5164 double precision contr(maxlob)
5175 z(k)=x(k)-censc(k,j,it)
5181 Axk=Axk+gaussc(l,k,j,it)*z(l)
5187 expfac=expfac+Ax(k,j)*z(k)
5192 C As in the case of ebend, we want to avoid underflows in exponentiation and
5193 C subsequent NaNs and INFs in energy calculation.
5194 C Find the largest exponent
5197 if (emin.gt.contr(j)) emin=contr(j)
5201 C Compute the contribution to SC energy and derivatives
5205 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
5206 escloc_i=escloc_i+expfac
5208 dersc(k)=dersc(k)+Ax(k,j)*expfac
5210 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5211 & +gaussc(1,2,j,it))*expfac
5215 dersc(1)=dersc(1)/cos(theti)**2
5216 dersc12=dersc12/cos(theti)**2
5217 escloci=-(dlog(escloc_i)-emin)
5219 dersc(j)=dersc(j)/escloc_i
5221 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5225 c----------------------------------------------------------------------------------
5226 subroutine esc(escloc)
5227 C Calculate the local energy of a side chain and its derivatives in the
5228 C corresponding virtual-bond valence angles THETA and the spherical angles
5229 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5230 C added by Urszula Kozlowska. 07/11/2007
5232 implicit real*8 (a-h,o-z)
5233 include 'DIMENSIONS'
5234 include 'COMMON.GEO'
5235 include 'COMMON.LOCAL'
5236 include 'COMMON.VAR'
5237 include 'COMMON.SCROT'
5238 include 'COMMON.INTERACT'
5239 include 'COMMON.DERIV'
5240 include 'COMMON.CHAIN'
5241 include 'COMMON.IOUNITS'
5242 include 'COMMON.NAMES'
5243 include 'COMMON.FFIELD'
5244 include 'COMMON.CONTROL'
5245 include 'COMMON.VECTORS'
5246 double precision x_prime(3),y_prime(3),z_prime(3)
5247 & , sumene,dsc_i,dp2_i,x(65),
5248 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5249 & de_dxx,de_dyy,de_dzz,de_dt
5250 double precision s1_t,s1_6_t,s2_t,s2_6_t
5252 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5253 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5254 & dt_dCi(3),dt_dCi1(3)
5255 common /sccalc/ time11,time12,time112,theti,it,nlobit
5258 do i=loc_start,loc_end
5259 costtab(i+1) =dcos(theta(i+1))
5260 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5261 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5262 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5263 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5264 cosfac=dsqrt(cosfac2)
5265 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5266 sinfac=dsqrt(sinfac2)
5268 if (it.eq.10) goto 1
5270 C Compute the axes of tghe local cartesian coordinates system; store in
5271 c x_prime, y_prime and z_prime
5278 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5279 C & dc_norm(3,i+nres)
5281 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5282 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5285 z_prime(j) = -uz(j,i-1)
5288 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5289 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5290 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5291 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5292 c & " xy",scalar(x_prime(1),y_prime(1)),
5293 c & " xz",scalar(x_prime(1),z_prime(1)),
5294 c & " yy",scalar(y_prime(1),y_prime(1)),
5295 c & " yz",scalar(y_prime(1),z_prime(1)),
5296 c & " zz",scalar(z_prime(1),z_prime(1))
5298 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5299 C to local coordinate system. Store in xx, yy, zz.
5305 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5306 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5307 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5314 C Compute the energy of the ith side cbain
5316 c write (2,*) "xx",xx," yy",yy," zz",zz
5319 x(j) = sc_parmin(j,it)
5322 Cc diagnostics - remove later
5324 yy1 = dsin(alph(2))*dcos(omeg(2))
5325 zz1 = -dsin(alph(2))*dsin(omeg(2))
5326 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5327 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5329 C," --- ", xx_w,yy_w,zz_w
5332 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5333 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5335 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5336 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5338 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5339 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5340 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5341 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5342 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5344 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5345 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5346 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5347 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5348 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5350 dsc_i = 0.743d0+x(61)
5352 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5353 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5354 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5355 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5356 s1=(1+x(63))/(0.1d0 + dscp1)
5357 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5358 s2=(1+x(65))/(0.1d0 + dscp2)
5359 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5360 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5361 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5362 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5364 c & dscp1,dscp2,sumene
5365 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5366 escloc = escloc + sumene
5367 c write (2,*) "i",i," escloc",sumene,escloc
5370 C This section to check the numerical derivatives of the energy of ith side
5371 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5372 C #define DEBUG in the code to turn it on.
5374 write (2,*) "sumene =",sumene
5378 write (2,*) xx,yy,zz
5379 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5380 de_dxx_num=(sumenep-sumene)/aincr
5382 write (2,*) "xx+ sumene from enesc=",sumenep
5385 write (2,*) xx,yy,zz
5386 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5387 de_dyy_num=(sumenep-sumene)/aincr
5389 write (2,*) "yy+ sumene from enesc=",sumenep
5392 write (2,*) xx,yy,zz
5393 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5394 de_dzz_num=(sumenep-sumene)/aincr
5396 write (2,*) "zz+ sumene from enesc=",sumenep
5397 costsave=cost2tab(i+1)
5398 sintsave=sint2tab(i+1)
5399 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5400 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5401 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5402 de_dt_num=(sumenep-sumene)/aincr
5403 write (2,*) " t+ sumene from enesc=",sumenep
5404 cost2tab(i+1)=costsave
5405 sint2tab(i+1)=sintsave
5406 C End of diagnostics section.
5409 C Compute the gradient of esc
5411 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5412 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5413 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5414 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5415 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5416 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5417 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5418 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5419 pom1=(sumene3*sint2tab(i+1)+sumene1)
5420 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5421 pom2=(sumene4*cost2tab(i+1)+sumene2)
5422 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5423 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5424 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5425 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5427 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5428 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5429 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5431 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5432 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5433 & +(pom1+pom2)*pom_dx
5435 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
5438 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5439 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5440 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5442 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5443 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5444 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5445 & +x(59)*zz**2 +x(60)*xx*zz
5446 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5447 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5448 & +(pom1-pom2)*pom_dy
5450 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
5453 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5454 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5455 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5456 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5457 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5458 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5459 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5460 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5462 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
5465 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5466 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5467 & +pom1*pom_dt1+pom2*pom_dt2
5469 write(2,*), "de_dt = ", de_dt,de_dt_num
5473 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5474 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5475 cosfac2xx=cosfac2*xx
5476 sinfac2yy=sinfac2*yy
5478 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5480 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5482 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5483 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5484 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5485 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5486 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5487 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5488 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5489 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5490 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5491 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5495 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
5496 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
5499 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5500 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5501 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
5503 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5504 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5508 dXX_Ctab(k,i)=dXX_Ci(k)
5509 dXX_C1tab(k,i)=dXX_Ci1(k)
5510 dYY_Ctab(k,i)=dYY_Ci(k)
5511 dYY_C1tab(k,i)=dYY_Ci1(k)
5512 dZZ_Ctab(k,i)=dZZ_Ci(k)
5513 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5514 dXX_XYZtab(k,i)=dXX_XYZ(k)
5515 dYY_XYZtab(k,i)=dYY_XYZ(k)
5516 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5520 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5521 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5522 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5523 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5524 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5526 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5527 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5528 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5529 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5530 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5531 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5532 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5533 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5535 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5536 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5538 C to check gradient call subroutine check_grad
5544 c------------------------------------------------------------------------------
5545 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5547 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5548 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5549 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5550 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5552 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5553 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5555 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5556 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5557 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5558 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5559 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5561 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5562 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5563 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5564 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5565 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5567 dsc_i = 0.743d0+x(61)
5569 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5570 & *(xx*cost2+yy*sint2))
5571 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5572 & *(xx*cost2-yy*sint2))
5573 s1=(1+x(63))/(0.1d0 + dscp1)
5574 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5575 s2=(1+x(65))/(0.1d0 + dscp2)
5576 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5577 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5578 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5583 c------------------------------------------------------------------------------
5584 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5586 C This procedure calculates two-body contact function g(rij) and its derivative:
5589 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5592 C where x=(rij-r0ij)/delta
5594 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5597 double precision rij,r0ij,eps0ij,fcont,fprimcont
5598 double precision x,x2,x4,delta
5602 if (x.lt.-1.0D0) then
5605 else if (x.le.1.0D0) then
5608 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5609 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5616 c------------------------------------------------------------------------------
5617 subroutine splinthet(theti,delta,ss,ssder)
5618 implicit real*8 (a-h,o-z)
5619 include 'DIMENSIONS'
5620 include 'COMMON.VAR'
5621 include 'COMMON.GEO'
5624 if (theti.gt.pipol) then
5625 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5627 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5632 c------------------------------------------------------------------------------
5633 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5635 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5636 double precision ksi,ksi2,ksi3,a1,a2,a3
5637 a1=fprim0*delta/(f1-f0)
5643 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5644 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5647 c------------------------------------------------------------------------------
5648 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5650 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5651 double precision ksi,ksi2,ksi3,a1,a2,a3
5656 a2=3*(f1x-f0x)-2*fprim0x*delta
5657 a3=fprim0x*delta-2*(f1x-f0x)
5658 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5661 C-----------------------------------------------------------------------------
5663 C-----------------------------------------------------------------------------
5664 subroutine etor(etors,edihcnstr)
5665 implicit real*8 (a-h,o-z)
5666 include 'DIMENSIONS'
5667 include 'COMMON.VAR'
5668 include 'COMMON.GEO'
5669 include 'COMMON.LOCAL'
5670 include 'COMMON.TORSION'
5671 include 'COMMON.INTERACT'
5672 include 'COMMON.DERIV'
5673 include 'COMMON.CHAIN'
5674 include 'COMMON.NAMES'
5675 include 'COMMON.IOUNITS'
5676 include 'COMMON.FFIELD'
5677 include 'COMMON.TORCNSTR'
5678 include 'COMMON.CONTROL'
5680 C Set lprn=.true. for debugging
5684 do i=iphi_start,iphi_end
5686 itori=itortyp(itype(i-2))
5687 itori1=itortyp(itype(i-1))
5690 C Proline-Proline pair is a special case...
5691 if (itori.eq.3 .and. itori1.eq.3) then
5692 if (phii.gt.-dwapi3) then
5694 fac=1.0D0/(1.0D0-cosphi)
5695 etorsi=v1(1,3,3)*fac
5696 etorsi=etorsi+etorsi
5697 etors=etors+etorsi-v1(1,3,3)
5698 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5699 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5702 v1ij=v1(j+1,itori,itori1)
5703 v2ij=v2(j+1,itori,itori1)
5706 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5707 if (energy_dec) etors_ii=etors_ii+
5708 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5709 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5713 v1ij=v1(j,itori,itori1)
5714 v2ij=v2(j,itori,itori1)
5717 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5718 if (energy_dec) etors_ii=etors_ii+
5719 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5720 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5723 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5726 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5727 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5728 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5729 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5730 write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5732 ! 6/20/98 - dihedral angle constraints
5735 itori=idih_constr(i)
5738 if (difi.gt.drange(i)) then
5740 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5741 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5742 else if (difi.lt.-drange(i)) then
5744 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5745 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5747 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5748 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5750 ! write (iout,*) 'edihcnstr',edihcnstr
5753 c------------------------------------------------------------------------------
5754 subroutine etor_d(etors_d)
5758 c----------------------------------------------------------------------------
5760 subroutine etor(etors,edihcnstr)
5761 implicit real*8 (a-h,o-z)
5762 include 'DIMENSIONS'
5763 include 'COMMON.VAR'
5764 include 'COMMON.GEO'
5765 include 'COMMON.LOCAL'
5766 include 'COMMON.TORSION'
5767 include 'COMMON.INTERACT'
5768 include 'COMMON.DERIV'
5769 include 'COMMON.CHAIN'
5770 include 'COMMON.NAMES'
5771 include 'COMMON.IOUNITS'
5772 include 'COMMON.FFIELD'
5773 include 'COMMON.TORCNSTR'
5774 include 'COMMON.CONTROL'
5776 C Set lprn=.true. for debugging
5780 do i=iphi_start,iphi_end
5782 itori=itortyp(itype(i-2))
5783 itori1=itortyp(itype(i-1))
5786 C Regular cosine and sine terms
5787 do j=1,nterm(itori,itori1)
5788 v1ij=v1(j,itori,itori1)
5789 v2ij=v2(j,itori,itori1)
5792 etors=etors+v1ij*cosphi+v2ij*sinphi
5793 if (energy_dec) etors_ii=etors_ii+
5794 & v1ij*cosphi+v2ij*sinphi
5795 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5799 C E = SUM ----------------------------------- - v1
5800 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5802 cosphi=dcos(0.5d0*phii)
5803 sinphi=dsin(0.5d0*phii)
5804 do j=1,nlor(itori,itori1)
5805 vl1ij=vlor1(j,itori,itori1)
5806 vl2ij=vlor2(j,itori,itori1)
5807 vl3ij=vlor3(j,itori,itori1)
5808 pom=vl2ij*cosphi+vl3ij*sinphi
5809 pom1=1.0d0/(pom*pom+1.0d0)
5810 etors=etors+vl1ij*pom1
5811 if (energy_dec) etors_ii=etors_ii+
5814 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5816 C Subtract the constant term
5817 etors=etors-v0(itori,itori1)
5818 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5819 & 'etor',i,etors_ii-v0(itori,itori1)
5821 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5822 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5823 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5824 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5825 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5827 ! 6/20/98 - dihedral angle constraints
5829 c do i=1,ndih_constr
5830 do i=idihconstr_start,idihconstr_end
5831 itori=idih_constr(i)
5833 difi=pinorm(phii-phi0(i))
5834 if (difi.gt.drange(i)) then
5836 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5837 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5838 else if (difi.lt.-drange(i)) then
5840 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5841 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5845 c write (iout,*) "gloci", gloc(i-3,icg)
5846 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5847 cd & rad2deg*phi0(i), rad2deg*drange(i),
5848 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5850 cd write (iout,*) 'edihcnstr',edihcnstr
5853 c----------------------------------------------------------------------------
5854 subroutine etor_d(etors_d)
5855 C 6/23/01 Compute double torsional energy
5856 implicit real*8 (a-h,o-z)
5857 include 'DIMENSIONS'
5858 include 'COMMON.VAR'
5859 include 'COMMON.GEO'
5860 include 'COMMON.LOCAL'
5861 include 'COMMON.TORSION'
5862 include 'COMMON.INTERACT'
5863 include 'COMMON.DERIV'
5864 include 'COMMON.CHAIN'
5865 include 'COMMON.NAMES'
5866 include 'COMMON.IOUNITS'
5867 include 'COMMON.FFIELD'
5868 include 'COMMON.TORCNSTR'
5870 C Set lprn=.true. for debugging
5874 do i=iphid_start,iphid_end
5875 itori=itortyp(itype(i-2))
5876 itori1=itortyp(itype(i-1))
5877 itori2=itortyp(itype(i))
5882 do j=1,ntermd_1(itori,itori1,itori2)
5883 v1cij=v1c(1,j,itori,itori1,itori2)
5884 v1sij=v1s(1,j,itori,itori1,itori2)
5885 v2cij=v1c(2,j,itori,itori1,itori2)
5886 v2sij=v1s(2,j,itori,itori1,itori2)
5887 cosphi1=dcos(j*phii)
5888 sinphi1=dsin(j*phii)
5889 cosphi2=dcos(j*phii1)
5890 sinphi2=dsin(j*phii1)
5891 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5892 & v2cij*cosphi2+v2sij*sinphi2
5893 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5894 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5896 do k=2,ntermd_2(itori,itori1,itori2)
5898 v1cdij = v2c(k,l,itori,itori1,itori2)
5899 v2cdij = v2c(l,k,itori,itori1,itori2)
5900 v1sdij = v2s(k,l,itori,itori1,itori2)
5901 v2sdij = v2s(l,k,itori,itori1,itori2)
5902 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5903 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5904 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5905 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5906 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5907 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5908 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5909 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5910 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5911 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5914 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5915 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5916 c write (iout,*) "gloci", gloc(i-3,icg)
5921 c------------------------------------------------------------------------------
5922 subroutine eback_sc_corr(esccor)
5923 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5924 c conformational states; temporarily implemented as differences
5925 c between UNRES torsional potentials (dependent on three types of
5926 c residues) and the torsional potentials dependent on all 20 types
5927 c of residues computed from AM1 energy surfaces of terminally-blocked
5928 c amino-acid residues.
5929 implicit real*8 (a-h,o-z)
5930 include 'DIMENSIONS'
5931 include 'COMMON.VAR'
5932 include 'COMMON.GEO'
5933 include 'COMMON.LOCAL'
5934 include 'COMMON.TORSION'
5935 include 'COMMON.SCCOR'
5936 include 'COMMON.INTERACT'
5937 include 'COMMON.DERIV'
5938 include 'COMMON.CHAIN'
5939 include 'COMMON.NAMES'
5940 include 'COMMON.IOUNITS'
5941 include 'COMMON.FFIELD'
5942 include 'COMMON.CONTROL'
5944 C Set lprn=.true. for debugging
5947 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
5949 do i=itau_start,itau_end
5951 isccori=isccortyp(itype(i-2))
5952 isccori1=isccortyp(itype(i-1))
5954 cccc Added 9 May 2012
5955 cc Tauangle is torsional engle depending on the value of first digit
5956 c(see comment below)
5957 cc Omicron is flat angle depending on the value of first digit
5958 c(see comment below)
5961 do intertyp=1,3 !intertyp
5962 cc Added 09 May 2012 (Adasko)
5963 cc Intertyp means interaction type of backbone mainchain correlation:
5964 c 1 = SC...Ca...Ca...Ca
5965 c 2 = Ca...Ca...Ca...SC
5966 c 3 = SC...Ca...Ca...SCi
5968 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
5969 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
5970 & (itype(i-1).eq.21)))
5971 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
5972 & .or.(itype(i-2).eq.21)))
5973 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
5974 & (itype(i-1).eq.21)))) cycle
5975 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
5976 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
5978 do j=1,nterm_sccor(isccori,isccori1)
5979 v1ij=v1sccor(j,intertyp,isccori,isccori1)
5980 v2ij=v2sccor(j,intertyp,isccori,isccori1)
5981 cosphi=dcos(j*tauangle(intertyp,i))
5982 sinphi=dsin(j*tauangle(intertyp,i))
5983 esccor=esccor+v1ij*cosphi+v2ij*sinphi
5984 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5986 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
5987 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
5988 c &gloc_sc(intertyp,i-3,icg)
5990 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5991 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5992 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
5993 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
5994 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
5998 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
6002 c----------------------------------------------------------------------------
6003 subroutine multibody(ecorr)
6004 C This subroutine calculates multi-body contributions to energy following
6005 C the idea of Skolnick et al. If side chains I and J make a contact and
6006 C at the same time side chains I+1 and J+1 make a contact, an extra
6007 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6008 implicit real*8 (a-h,o-z)
6009 include 'DIMENSIONS'
6010 include 'COMMON.IOUNITS'
6011 include 'COMMON.DERIV'
6012 include 'COMMON.INTERACT'
6013 include 'COMMON.CONTACTS'
6014 double precision gx(3),gx1(3)
6017 C Set lprn=.true. for debugging
6021 write (iout,'(a)') 'Contact function values:'
6023 write (iout,'(i2,20(1x,i2,f10.5))')
6024 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6039 num_conti=num_cont(i)
6040 num_conti1=num_cont(i1)
6045 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6046 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6047 cd & ' ishift=',ishift
6048 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6049 C The system gains extra energy.
6050 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6051 endif ! j1==j+-ishift
6060 c------------------------------------------------------------------------------
6061 double precision function esccorr(i,j,k,l,jj,kk)
6062 implicit real*8 (a-h,o-z)
6063 include 'DIMENSIONS'
6064 include 'COMMON.IOUNITS'
6065 include 'COMMON.DERIV'
6066 include 'COMMON.INTERACT'
6067 include 'COMMON.CONTACTS'
6068 double precision gx(3),gx1(3)
6073 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6074 C Calculate the multi-body contribution to energy.
6075 C Calculate multi-body contributions to the gradient.
6076 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6077 cd & k,l,(gacont(m,kk,k),m=1,3)
6079 gx(m) =ekl*gacont(m,jj,i)
6080 gx1(m)=eij*gacont(m,kk,k)
6081 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6082 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6083 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6084 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6088 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6093 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6099 c------------------------------------------------------------------------------
6100 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6101 C This subroutine calculates multi-body contributions to hydrogen-bonding
6102 implicit real*8 (a-h,o-z)
6103 include 'DIMENSIONS'
6104 include 'COMMON.IOUNITS'
6107 parameter (max_cont=maxconts)
6108 parameter (max_dim=26)
6109 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6110 double precision zapas(max_dim,maxconts,max_fg_procs),
6111 & zapas_recv(max_dim,maxconts,max_fg_procs)
6112 common /przechowalnia/ zapas
6113 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6114 & status_array(MPI_STATUS_SIZE,maxconts*2)
6116 include 'COMMON.SETUP'
6117 include 'COMMON.FFIELD'
6118 include 'COMMON.DERIV'
6119 include 'COMMON.INTERACT'
6120 include 'COMMON.CONTACTS'
6121 include 'COMMON.CONTROL'
6122 include 'COMMON.LOCAL'
6123 double precision gx(3),gx1(3),time00
6126 C Set lprn=.true. for debugging
6131 if (nfgtasks.le.1) goto 30
6133 write (iout,'(a)') 'Contact function values before RECEIVE:'
6135 write (iout,'(2i3,50(1x,i2,f5.2))')
6136 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6137 & j=1,num_cont_hb(i))
6141 do i=1,ntask_cont_from
6144 do i=1,ntask_cont_to
6147 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6149 C Make the list of contacts to send to send to other procesors
6150 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6152 do i=iturn3_start,iturn3_end
6153 c write (iout,*) "make contact list turn3",i," num_cont",
6155 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6157 do i=iturn4_start,iturn4_end
6158 c write (iout,*) "make contact list turn4",i," num_cont",
6160 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6164 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6166 do j=1,num_cont_hb(i)
6169 iproc=iint_sent_local(k,jjc,ii)
6170 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6171 if (iproc.gt.0) then
6172 ncont_sent(iproc)=ncont_sent(iproc)+1
6173 nn=ncont_sent(iproc)
6175 zapas(2,nn,iproc)=jjc
6176 zapas(3,nn,iproc)=facont_hb(j,i)
6177 zapas(4,nn,iproc)=ees0p(j,i)
6178 zapas(5,nn,iproc)=ees0m(j,i)
6179 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6180 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6181 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6182 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6183 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6184 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6185 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6186 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6187 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6188 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6189 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6190 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6191 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6192 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6193 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6194 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6195 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6196 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6197 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6198 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6199 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6206 & "Numbers of contacts to be sent to other processors",
6207 & (ncont_sent(i),i=1,ntask_cont_to)
6208 write (iout,*) "Contacts sent"
6209 do ii=1,ntask_cont_to
6211 iproc=itask_cont_to(ii)
6212 write (iout,*) nn," contacts to processor",iproc,
6213 & " of CONT_TO_COMM group"
6215 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6223 CorrelID1=nfgtasks+fg_rank+1
6225 C Receive the numbers of needed contacts from other processors
6226 do ii=1,ntask_cont_from
6227 iproc=itask_cont_from(ii)
6229 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6230 & FG_COMM,req(ireq),IERR)
6232 c write (iout,*) "IRECV ended"
6234 C Send the number of contacts needed by other processors
6235 do ii=1,ntask_cont_to
6236 iproc=itask_cont_to(ii)
6238 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6239 & FG_COMM,req(ireq),IERR)
6241 c write (iout,*) "ISEND ended"
6242 c write (iout,*) "number of requests (nn)",ireq
6245 & call MPI_Waitall(ireq,req,status_array,ierr)
6247 c & "Numbers of contacts to be received from other processors",
6248 c & (ncont_recv(i),i=1,ntask_cont_from)
6252 do ii=1,ntask_cont_from
6253 iproc=itask_cont_from(ii)
6255 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6256 c & " of CONT_TO_COMM group"
6260 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6261 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6262 c write (iout,*) "ireq,req",ireq,req(ireq)
6265 C Send the contacts to processors that need them
6266 do ii=1,ntask_cont_to
6267 iproc=itask_cont_to(ii)
6269 c write (iout,*) nn," contacts to processor",iproc,
6270 c & " of CONT_TO_COMM group"
6273 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6274 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6275 c write (iout,*) "ireq,req",ireq,req(ireq)
6277 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6281 c write (iout,*) "number of requests (contacts)",ireq
6282 c write (iout,*) "req",(req(i),i=1,4)
6285 & call MPI_Waitall(ireq,req,status_array,ierr)
6286 do iii=1,ntask_cont_from
6287 iproc=itask_cont_from(iii)
6290 write (iout,*) "Received",nn," contacts from processor",iproc,
6291 & " of CONT_FROM_COMM group"
6294 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6299 ii=zapas_recv(1,i,iii)
6300 c Flag the received contacts to prevent double-counting
6301 jj=-zapas_recv(2,i,iii)
6302 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6304 nnn=num_cont_hb(ii)+1
6307 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6308 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6309 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6310 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6311 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6312 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6313 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6314 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6315 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6316 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6317 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6318 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6319 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6320 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6321 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6322 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6323 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6324 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6325 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6326 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6327 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6328 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6329 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6330 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6335 write (iout,'(a)') 'Contact function values after receive:'
6337 write (iout,'(2i3,50(1x,i3,f5.2))')
6338 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6339 & j=1,num_cont_hb(i))
6346 write (iout,'(a)') 'Contact function values:'
6348 write (iout,'(2i3,50(1x,i3,f5.2))')
6349 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6350 & j=1,num_cont_hb(i))
6354 C Remove the loop below after debugging !!!
6361 C Calculate the local-electrostatic correlation terms
6362 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6364 num_conti=num_cont_hb(i)
6365 num_conti1=num_cont_hb(i+1)
6372 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6373 c & ' jj=',jj,' kk=',kk
6374 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6375 & .or. j.lt.0 .and. j1.gt.0) .and.
6376 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6377 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6378 C The system gains extra energy.
6379 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6380 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6381 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6383 else if (j1.eq.j) then
6384 C Contacts I-J and I-(J+1) occur simultaneously.
6385 C The system loses extra energy.
6386 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6391 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6392 c & ' jj=',jj,' kk=',kk
6394 C Contacts I-J and (I+1)-J occur simultaneously.
6395 C The system loses extra energy.
6396 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6403 c------------------------------------------------------------------------------
6404 subroutine add_hb_contact(ii,jj,itask)
6405 implicit real*8 (a-h,o-z)
6406 include "DIMENSIONS"
6407 include "COMMON.IOUNITS"
6410 parameter (max_cont=maxconts)
6411 parameter (max_dim=26)
6412 include "COMMON.CONTACTS"
6413 double precision zapas(max_dim,maxconts,max_fg_procs),
6414 & zapas_recv(max_dim,maxconts,max_fg_procs)
6415 common /przechowalnia/ zapas
6416 integer i,j,ii,jj,iproc,itask(4),nn
6417 c write (iout,*) "itask",itask
6420 if (iproc.gt.0) then
6421 do j=1,num_cont_hb(ii)
6423 c write (iout,*) "i",ii," j",jj," jjc",jjc
6425 ncont_sent(iproc)=ncont_sent(iproc)+1
6426 nn=ncont_sent(iproc)
6427 zapas(1,nn,iproc)=ii
6428 zapas(2,nn,iproc)=jjc
6429 zapas(3,nn,iproc)=facont_hb(j,ii)
6430 zapas(4,nn,iproc)=ees0p(j,ii)
6431 zapas(5,nn,iproc)=ees0m(j,ii)
6432 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6433 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6434 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6435 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6436 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6437 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6438 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6439 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6440 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6441 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6442 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6443 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6444 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6445 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6446 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6447 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6448 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6449 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6450 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6451 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6452 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6460 c------------------------------------------------------------------------------
6461 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6463 C This subroutine calculates multi-body contributions to hydrogen-bonding
6464 implicit real*8 (a-h,o-z)
6465 include 'DIMENSIONS'
6466 include 'COMMON.IOUNITS'
6469 parameter (max_cont=maxconts)
6470 parameter (max_dim=70)
6471 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6472 double precision zapas(max_dim,maxconts,max_fg_procs),
6473 & zapas_recv(max_dim,maxconts,max_fg_procs)
6474 common /przechowalnia/ zapas
6475 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6476 & status_array(MPI_STATUS_SIZE,maxconts*2)
6478 include 'COMMON.SETUP'
6479 include 'COMMON.FFIELD'
6480 include 'COMMON.DERIV'
6481 include 'COMMON.LOCAL'
6482 include 'COMMON.INTERACT'
6483 include 'COMMON.CONTACTS'
6484 include 'COMMON.CHAIN'
6485 include 'COMMON.CONTROL'
6486 double precision gx(3),gx1(3)
6487 integer num_cont_hb_old(maxres)
6489 double precision eello4,eello5,eelo6,eello_turn6
6490 external eello4,eello5,eello6,eello_turn6
6491 C Set lprn=.true. for debugging
6496 num_cont_hb_old(i)=num_cont_hb(i)
6500 if (nfgtasks.le.1) goto 30
6502 write (iout,'(a)') 'Contact function values before RECEIVE:'
6504 write (iout,'(2i3,50(1x,i2,f5.2))')
6505 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6506 & j=1,num_cont_hb(i))
6510 do i=1,ntask_cont_from
6513 do i=1,ntask_cont_to
6516 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6518 C Make the list of contacts to send to send to other procesors
6519 do i=iturn3_start,iturn3_end
6520 c write (iout,*) "make contact list turn3",i," num_cont",
6522 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6524 do i=iturn4_start,iturn4_end
6525 c write (iout,*) "make contact list turn4",i," num_cont",
6527 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6531 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6533 do j=1,num_cont_hb(i)
6536 iproc=iint_sent_local(k,jjc,ii)
6537 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6538 if (iproc.ne.0) then
6539 ncont_sent(iproc)=ncont_sent(iproc)+1
6540 nn=ncont_sent(iproc)
6542 zapas(2,nn,iproc)=jjc
6543 zapas(3,nn,iproc)=d_cont(j,i)
6547 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6552 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6560 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6571 & "Numbers of contacts to be sent to other processors",
6572 & (ncont_sent(i),i=1,ntask_cont_to)
6573 write (iout,*) "Contacts sent"
6574 do ii=1,ntask_cont_to
6576 iproc=itask_cont_to(ii)
6577 write (iout,*) nn," contacts to processor",iproc,
6578 & " of CONT_TO_COMM group"
6580 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6588 CorrelID1=nfgtasks+fg_rank+1
6590 C Receive the numbers of needed contacts from other processors
6591 do ii=1,ntask_cont_from
6592 iproc=itask_cont_from(ii)
6594 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6595 & FG_COMM,req(ireq),IERR)
6597 c write (iout,*) "IRECV ended"
6599 C Send the number of contacts needed by other processors
6600 do ii=1,ntask_cont_to
6601 iproc=itask_cont_to(ii)
6603 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6604 & FG_COMM,req(ireq),IERR)
6606 c write (iout,*) "ISEND ended"
6607 c write (iout,*) "number of requests (nn)",ireq
6610 & call MPI_Waitall(ireq,req,status_array,ierr)
6612 c & "Numbers of contacts to be received from other processors",
6613 c & (ncont_recv(i),i=1,ntask_cont_from)
6617 do ii=1,ntask_cont_from
6618 iproc=itask_cont_from(ii)
6620 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6621 c & " of CONT_TO_COMM group"
6625 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6626 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6627 c write (iout,*) "ireq,req",ireq,req(ireq)
6630 C Send the contacts to processors that need them
6631 do ii=1,ntask_cont_to
6632 iproc=itask_cont_to(ii)
6634 c write (iout,*) nn," contacts to processor",iproc,
6635 c & " of CONT_TO_COMM group"
6638 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6639 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6640 c write (iout,*) "ireq,req",ireq,req(ireq)
6642 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6646 c write (iout,*) "number of requests (contacts)",ireq
6647 c write (iout,*) "req",(req(i),i=1,4)
6650 & call MPI_Waitall(ireq,req,status_array,ierr)
6651 do iii=1,ntask_cont_from
6652 iproc=itask_cont_from(iii)
6655 write (iout,*) "Received",nn," contacts from processor",iproc,
6656 & " of CONT_FROM_COMM group"
6659 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6664 ii=zapas_recv(1,i,iii)
6665 c Flag the received contacts to prevent double-counting
6666 jj=-zapas_recv(2,i,iii)
6667 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6669 nnn=num_cont_hb(ii)+1
6672 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6676 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6681 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6689 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6698 write (iout,'(a)') 'Contact function values after receive:'
6700 write (iout,'(2i3,50(1x,i3,5f6.3))')
6701 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6702 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6709 write (iout,'(a)') 'Contact function values:'
6711 write (iout,'(2i3,50(1x,i2,5f6.3))')
6712 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6713 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6719 C Remove the loop below after debugging !!!
6726 C Calculate the dipole-dipole interaction energies
6727 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6728 do i=iatel_s,iatel_e+1
6729 num_conti=num_cont_hb(i)
6738 C Calculate the local-electrostatic correlation terms
6739 c write (iout,*) "gradcorr5 in eello5 before loop"
6741 c write (iout,'(i5,3f10.5)')
6742 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6744 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6745 c write (iout,*) "corr loop i",i
6747 num_conti=num_cont_hb(i)
6748 num_conti1=num_cont_hb(i+1)
6755 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6756 c & ' jj=',jj,' kk=',kk
6757 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6758 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6759 & .or. j.lt.0 .and. j1.gt.0) .and.
6760 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6761 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6762 C The system gains extra energy.
6764 sqd1=dsqrt(d_cont(jj,i))
6765 sqd2=dsqrt(d_cont(kk,i1))
6766 sred_geom = sqd1*sqd2
6767 IF (sred_geom.lt.cutoff_corr) THEN
6768 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6770 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6771 cd & ' jj=',jj,' kk=',kk
6772 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6773 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6775 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6776 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6779 cd write (iout,*) 'sred_geom=',sred_geom,
6780 cd & ' ekont=',ekont,' fprim=',fprimcont,
6781 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6782 cd write (iout,*) "g_contij",g_contij
6783 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6784 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6785 call calc_eello(i,jp,i+1,jp1,jj,kk)
6786 if (wcorr4.gt.0.0d0)
6787 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6788 if (energy_dec.and.wcorr4.gt.0.0d0)
6789 1 write (iout,'(a6,4i5,0pf7.3)')
6790 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6791 c write (iout,*) "gradcorr5 before eello5"
6793 c write (iout,'(i5,3f10.5)')
6794 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6796 if (wcorr5.gt.0.0d0)
6797 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6798 c write (iout,*) "gradcorr5 after eello5"
6800 c write (iout,'(i5,3f10.5)')
6801 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6803 if (energy_dec.and.wcorr5.gt.0.0d0)
6804 1 write (iout,'(a6,4i5,0pf7.3)')
6805 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6806 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6807 cd write(2,*)'ijkl',i,jp,i+1,jp1
6808 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6809 & .or. wturn6.eq.0.0d0))then
6810 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6811 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6812 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6813 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6814 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6815 cd & 'ecorr6=',ecorr6
6816 cd write (iout,'(4e15.5)') sred_geom,
6817 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6818 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6819 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6820 else if (wturn6.gt.0.0d0
6821 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6822 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6823 eturn6=eturn6+eello_turn6(i,jj,kk)
6824 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6825 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6826 cd write (2,*) 'multibody_eello:eturn6',eturn6
6835 num_cont_hb(i)=num_cont_hb_old(i)
6837 c write (iout,*) "gradcorr5 in eello5"
6839 c write (iout,'(i5,3f10.5)')
6840 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6844 c------------------------------------------------------------------------------
6845 subroutine add_hb_contact_eello(ii,jj,itask)
6846 implicit real*8 (a-h,o-z)
6847 include "DIMENSIONS"
6848 include "COMMON.IOUNITS"
6851 parameter (max_cont=maxconts)
6852 parameter (max_dim=70)
6853 include "COMMON.CONTACTS"
6854 double precision zapas(max_dim,maxconts,max_fg_procs),
6855 & zapas_recv(max_dim,maxconts,max_fg_procs)
6856 common /przechowalnia/ zapas
6857 integer i,j,ii,jj,iproc,itask(4),nn
6858 c write (iout,*) "itask",itask
6861 if (iproc.gt.0) then
6862 do j=1,num_cont_hb(ii)
6864 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6866 ncont_sent(iproc)=ncont_sent(iproc)+1
6867 nn=ncont_sent(iproc)
6868 zapas(1,nn,iproc)=ii
6869 zapas(2,nn,iproc)=jjc
6870 zapas(3,nn,iproc)=d_cont(j,ii)
6874 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6879 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6887 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6899 c------------------------------------------------------------------------------
6900 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6901 implicit real*8 (a-h,o-z)
6902 include 'DIMENSIONS'
6903 include 'COMMON.IOUNITS'
6904 include 'COMMON.DERIV'
6905 include 'COMMON.INTERACT'
6906 include 'COMMON.CONTACTS'
6907 double precision gx(3),gx1(3)
6917 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6918 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6919 C Following 4 lines for diagnostics.
6924 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6925 c & 'Contacts ',i,j,
6926 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6927 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6929 C Calculate the multi-body contribution to energy.
6930 c ecorr=ecorr+ekont*ees
6931 C Calculate multi-body contributions to the gradient.
6932 coeffpees0pij=coeffp*ees0pij
6933 coeffmees0mij=coeffm*ees0mij
6934 coeffpees0pkl=coeffp*ees0pkl
6935 coeffmees0mkl=coeffm*ees0mkl
6937 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6938 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6939 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6940 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6941 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6942 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6943 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6944 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6945 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6946 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6947 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6948 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
6949 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
6950 & coeffmees0mij*gacontm_hb2(ll,kk,k))
6951 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
6952 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
6953 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
6954 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
6955 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
6956 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
6957 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
6958 & coeffmees0mij*gacontm_hb3(ll,kk,k))
6959 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
6960 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
6961 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
6966 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6967 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
6968 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
6969 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
6974 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
6975 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
6976 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
6977 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
6980 c write (iout,*) "ehbcorr",ekont*ees
6985 C---------------------------------------------------------------------------
6986 subroutine dipole(i,j,jj)
6987 implicit real*8 (a-h,o-z)
6988 include 'DIMENSIONS'
6989 include 'COMMON.IOUNITS'
6990 include 'COMMON.CHAIN'
6991 include 'COMMON.FFIELD'
6992 include 'COMMON.DERIV'
6993 include 'COMMON.INTERACT'
6994 include 'COMMON.CONTACTS'
6995 include 'COMMON.TORSION'
6996 include 'COMMON.VAR'
6997 include 'COMMON.GEO'
6998 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7000 iti1 = itortyp(itype(i+1))
7001 if (j.lt.nres-1) then
7002 itj1 = itortyp(itype(j+1))
7007 dipi(iii,1)=Ub2(iii,i)
7008 dipderi(iii)=Ub2der(iii,i)
7009 dipi(iii,2)=b1(iii,iti1)
7010 dipj(iii,1)=Ub2(iii,j)
7011 dipderj(iii)=Ub2der(iii,j)
7012 dipj(iii,2)=b1(iii,itj1)
7016 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7019 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7026 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7030 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7035 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7036 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7038 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7040 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7042 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7047 C---------------------------------------------------------------------------
7048 subroutine calc_eello(i,j,k,l,jj,kk)
7050 C This subroutine computes matrices and vectors needed to calculate
7051 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7053 implicit real*8 (a-h,o-z)
7054 include 'DIMENSIONS'
7055 include 'COMMON.IOUNITS'
7056 include 'COMMON.CHAIN'
7057 include 'COMMON.DERIV'
7058 include 'COMMON.INTERACT'
7059 include 'COMMON.CONTACTS'
7060 include 'COMMON.TORSION'
7061 include 'COMMON.VAR'
7062 include 'COMMON.GEO'
7063 include 'COMMON.FFIELD'
7064 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7065 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7068 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7069 cd & ' jj=',jj,' kk=',kk
7070 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7071 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7072 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7075 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7076 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7079 call transpose2(aa1(1,1),aa1t(1,1))
7080 call transpose2(aa2(1,1),aa2t(1,1))
7083 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7084 & aa1tder(1,1,lll,kkk))
7085 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7086 & aa2tder(1,1,lll,kkk))
7090 C parallel orientation of the two CA-CA-CA frames.
7092 iti=itortyp(itype(i))
7096 itk1=itortyp(itype(k+1))
7097 itj=itortyp(itype(j))
7098 if (l.lt.nres-1) then
7099 itl1=itortyp(itype(l+1))
7103 C A1 kernel(j+1) A2T
7105 cd write (iout,'(3f10.5,5x,3f10.5)')
7106 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7108 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7109 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7110 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7111 C Following matrices are needed only for 6-th order cumulants
7112 IF (wcorr6.gt.0.0d0) THEN
7113 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7114 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7115 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7116 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7117 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7118 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7119 & ADtEAderx(1,1,1,1,1,1))
7121 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7122 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7123 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7124 & ADtEA1derx(1,1,1,1,1,1))
7126 C End 6-th order cumulants
7129 cd write (2,*) 'In calc_eello6'
7131 cd write (2,*) 'iii=',iii
7133 cd write (2,*) 'kkk=',kkk
7135 cd write (2,'(3(2f10.5),5x)')
7136 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7141 call transpose2(EUgder(1,1,k),auxmat(1,1))
7142 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7143 call transpose2(EUg(1,1,k),auxmat(1,1))
7144 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7145 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7149 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7150 & EAEAderx(1,1,lll,kkk,iii,1))
7154 C A1T kernel(i+1) A2
7155 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7156 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7157 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7158 C Following matrices are needed only for 6-th order cumulants
7159 IF (wcorr6.gt.0.0d0) THEN
7160 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7161 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7162 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7163 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7164 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7165 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7166 & ADtEAderx(1,1,1,1,1,2))
7167 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7168 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7169 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7170 & ADtEA1derx(1,1,1,1,1,2))
7172 C End 6-th order cumulants
7173 call transpose2(EUgder(1,1,l),auxmat(1,1))
7174 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7175 call transpose2(EUg(1,1,l),auxmat(1,1))
7176 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7177 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7181 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7182 & EAEAderx(1,1,lll,kkk,iii,2))
7187 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7188 C They are needed only when the fifth- or the sixth-order cumulants are
7190 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7191 call transpose2(AEA(1,1,1),auxmat(1,1))
7192 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7193 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7194 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7195 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7196 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7197 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7198 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7199 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7200 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7201 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7202 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7203 call transpose2(AEA(1,1,2),auxmat(1,1))
7204 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
7205 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7206 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7207 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7208 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
7209 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7210 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
7211 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
7212 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7213 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7214 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7215 C Calculate the Cartesian derivatives of the vectors.
7219 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7220 call matvec2(auxmat(1,1),b1(1,iti),
7221 & AEAb1derx(1,lll,kkk,iii,1,1))
7222 call matvec2(auxmat(1,1),Ub2(1,i),
7223 & AEAb2derx(1,lll,kkk,iii,1,1))
7224 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7225 & AEAb1derx(1,lll,kkk,iii,2,1))
7226 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7227 & AEAb2derx(1,lll,kkk,iii,2,1))
7228 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7229 call matvec2(auxmat(1,1),b1(1,itj),
7230 & AEAb1derx(1,lll,kkk,iii,1,2))
7231 call matvec2(auxmat(1,1),Ub2(1,j),
7232 & AEAb2derx(1,lll,kkk,iii,1,2))
7233 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
7234 & AEAb1derx(1,lll,kkk,iii,2,2))
7235 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7236 & AEAb2derx(1,lll,kkk,iii,2,2))
7243 C Antiparallel orientation of the two CA-CA-CA frames.
7245 iti=itortyp(itype(i))
7249 itk1=itortyp(itype(k+1))
7250 itl=itortyp(itype(l))
7251 itj=itortyp(itype(j))
7252 if (j.lt.nres-1) then
7253 itj1=itortyp(itype(j+1))
7257 C A2 kernel(j-1)T A1T
7258 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7259 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7260 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7261 C Following matrices are needed only for 6-th order cumulants
7262 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7263 & j.eq.i+4 .and. l.eq.i+3)) THEN
7264 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7265 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7266 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7267 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7268 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7269 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7270 & ADtEAderx(1,1,1,1,1,1))
7271 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7272 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7273 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7274 & ADtEA1derx(1,1,1,1,1,1))
7276 C End 6-th order cumulants
7277 call transpose2(EUgder(1,1,k),auxmat(1,1))
7278 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7279 call transpose2(EUg(1,1,k),auxmat(1,1))
7280 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7281 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7285 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7286 & EAEAderx(1,1,lll,kkk,iii,1))
7290 C A2T kernel(i+1)T A1
7291 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7292 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7293 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7294 C Following matrices are needed only for 6-th order cumulants
7295 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7296 & j.eq.i+4 .and. l.eq.i+3)) THEN
7297 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7298 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7299 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7300 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7301 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7302 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7303 & ADtEAderx(1,1,1,1,1,2))
7304 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7305 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7306 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7307 & ADtEA1derx(1,1,1,1,1,2))
7309 C End 6-th order cumulants
7310 call transpose2(EUgder(1,1,j),auxmat(1,1))
7311 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7312 call transpose2(EUg(1,1,j),auxmat(1,1))
7313 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7314 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7318 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7319 & EAEAderx(1,1,lll,kkk,iii,2))
7324 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7325 C They are needed only when the fifth- or the sixth-order cumulants are
7327 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7328 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7329 call transpose2(AEA(1,1,1),auxmat(1,1))
7330 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
7331 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7332 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7333 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7334 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
7335 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7336 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
7337 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
7338 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7339 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7340 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7341 call transpose2(AEA(1,1,2),auxmat(1,1))
7342 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
7343 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7344 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7345 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7346 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
7347 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7348 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
7349 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
7350 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7351 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7352 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7353 C Calculate the Cartesian derivatives of the vectors.
7357 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7358 call matvec2(auxmat(1,1),b1(1,iti),
7359 & AEAb1derx(1,lll,kkk,iii,1,1))
7360 call matvec2(auxmat(1,1),Ub2(1,i),
7361 & AEAb2derx(1,lll,kkk,iii,1,1))
7362 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
7363 & AEAb1derx(1,lll,kkk,iii,2,1))
7364 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7365 & AEAb2derx(1,lll,kkk,iii,2,1))
7366 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7367 call matvec2(auxmat(1,1),b1(1,itl),
7368 & AEAb1derx(1,lll,kkk,iii,1,2))
7369 call matvec2(auxmat(1,1),Ub2(1,l),
7370 & AEAb2derx(1,lll,kkk,iii,1,2))
7371 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
7372 & AEAb1derx(1,lll,kkk,iii,2,2))
7373 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7374 & AEAb2derx(1,lll,kkk,iii,2,2))
7383 C---------------------------------------------------------------------------
7384 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7385 & KK,KKderg,AKA,AKAderg,AKAderx)
7389 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7390 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7391 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7396 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7398 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7401 cd if (lprn) write (2,*) 'In kernel'
7403 cd if (lprn) write (2,*) 'kkk=',kkk
7405 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7406 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7408 cd write (2,*) 'lll=',lll
7409 cd write (2,*) 'iii=1'
7411 cd write (2,'(3(2f10.5),5x)')
7412 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7415 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7416 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7418 cd write (2,*) 'lll=',lll
7419 cd write (2,*) 'iii=2'
7421 cd write (2,'(3(2f10.5),5x)')
7422 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7429 C---------------------------------------------------------------------------
7430 double precision function eello4(i,j,k,l,jj,kk)
7431 implicit real*8 (a-h,o-z)
7432 include 'DIMENSIONS'
7433 include 'COMMON.IOUNITS'
7434 include 'COMMON.CHAIN'
7435 include 'COMMON.DERIV'
7436 include 'COMMON.INTERACT'
7437 include 'COMMON.CONTACTS'
7438 include 'COMMON.TORSION'
7439 include 'COMMON.VAR'
7440 include 'COMMON.GEO'
7441 double precision pizda(2,2),ggg1(3),ggg2(3)
7442 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7446 cd print *,'eello4:',i,j,k,l,jj,kk
7447 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7448 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7449 cold eij=facont_hb(jj,i)
7450 cold ekl=facont_hb(kk,k)
7452 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7453 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7454 gcorr_loc(k-1)=gcorr_loc(k-1)
7455 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7457 gcorr_loc(l-1)=gcorr_loc(l-1)
7458 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7460 gcorr_loc(j-1)=gcorr_loc(j-1)
7461 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7466 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7467 & -EAEAderx(2,2,lll,kkk,iii,1)
7468 cd derx(lll,kkk,iii)=0.0d0
7472 cd gcorr_loc(l-1)=0.0d0
7473 cd gcorr_loc(j-1)=0.0d0
7474 cd gcorr_loc(k-1)=0.0d0
7476 cd write (iout,*)'Contacts have occurred for peptide groups',
7477 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7478 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7479 if (j.lt.nres-1) then
7486 if (l.lt.nres-1) then
7494 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7495 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7496 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7497 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7498 cgrad ghalf=0.5d0*ggg1(ll)
7499 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7500 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7501 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7502 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7503 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7504 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7505 cgrad ghalf=0.5d0*ggg2(ll)
7506 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7507 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7508 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7509 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7510 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7511 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7515 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7520 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7525 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7530 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7534 cd write (2,*) iii,gcorr_loc(iii)
7537 cd write (2,*) 'ekont',ekont
7538 cd write (iout,*) 'eello4',ekont*eel4
7541 C---------------------------------------------------------------------------
7542 double precision function eello5(i,j,k,l,jj,kk)
7543 implicit real*8 (a-h,o-z)
7544 include 'DIMENSIONS'
7545 include 'COMMON.IOUNITS'
7546 include 'COMMON.CHAIN'
7547 include 'COMMON.DERIV'
7548 include 'COMMON.INTERACT'
7549 include 'COMMON.CONTACTS'
7550 include 'COMMON.TORSION'
7551 include 'COMMON.VAR'
7552 include 'COMMON.GEO'
7553 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7554 double precision ggg1(3),ggg2(3)
7555 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7560 C /l\ / \ \ / \ / \ / C
7561 C / \ / \ \ / \ / \ / C
7562 C j| o |l1 | o | o| o | | o |o C
7563 C \ |/k\| |/ \| / |/ \| |/ \| C
7564 C \i/ \ / \ / / \ / \ C
7566 C (I) (II) (III) (IV) C
7568 C eello5_1 eello5_2 eello5_3 eello5_4 C
7570 C Antiparallel chains C
7573 C /j\ / \ \ / \ / \ / C
7574 C / \ / \ \ / \ / \ / C
7575 C j1| o |l | o | o| o | | o |o C
7576 C \ |/k\| |/ \| / |/ \| |/ \| C
7577 C \i/ \ / \ / / \ / \ C
7579 C (I) (II) (III) (IV) C
7581 C eello5_1 eello5_2 eello5_3 eello5_4 C
7583 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7585 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7586 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7591 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7593 itk=itortyp(itype(k))
7594 itl=itortyp(itype(l))
7595 itj=itortyp(itype(j))
7600 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7601 cd & eel5_3_num,eel5_4_num)
7605 derx(lll,kkk,iii)=0.0d0
7609 cd eij=facont_hb(jj,i)
7610 cd ekl=facont_hb(kk,k)
7612 cd write (iout,*)'Contacts have occurred for peptide groups',
7613 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7615 C Contribution from the graph I.
7616 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7617 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7618 call transpose2(EUg(1,1,k),auxmat(1,1))
7619 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7620 vv(1)=pizda(1,1)-pizda(2,2)
7621 vv(2)=pizda(1,2)+pizda(2,1)
7622 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7623 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7624 C Explicit gradient in virtual-dihedral angles.
7625 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7626 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7627 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7628 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7629 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7630 vv(1)=pizda(1,1)-pizda(2,2)
7631 vv(2)=pizda(1,2)+pizda(2,1)
7632 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7633 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7634 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7635 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7636 vv(1)=pizda(1,1)-pizda(2,2)
7637 vv(2)=pizda(1,2)+pizda(2,1)
7639 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7640 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7641 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7643 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7644 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7645 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7647 C Cartesian gradient
7651 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7653 vv(1)=pizda(1,1)-pizda(2,2)
7654 vv(2)=pizda(1,2)+pizda(2,1)
7655 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7656 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7657 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7663 C Contribution from graph II
7664 call transpose2(EE(1,1,itk),auxmat(1,1))
7665 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7666 vv(1)=pizda(1,1)+pizda(2,2)
7667 vv(2)=pizda(2,1)-pizda(1,2)
7668 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
7669 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7670 C Explicit gradient in virtual-dihedral angles.
7671 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7672 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7673 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7674 vv(1)=pizda(1,1)+pizda(2,2)
7675 vv(2)=pizda(2,1)-pizda(1,2)
7677 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7678 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7679 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7681 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7682 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
7683 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7685 C Cartesian gradient
7689 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7691 vv(1)=pizda(1,1)+pizda(2,2)
7692 vv(2)=pizda(2,1)-pizda(1,2)
7693 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7694 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
7695 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7703 C Parallel orientation
7704 C Contribution from graph III
7705 call transpose2(EUg(1,1,l),auxmat(1,1))
7706 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7707 vv(1)=pizda(1,1)-pizda(2,2)
7708 vv(2)=pizda(1,2)+pizda(2,1)
7709 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7710 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7711 C Explicit gradient in virtual-dihedral angles.
7712 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7713 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7714 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7715 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7716 vv(1)=pizda(1,1)-pizda(2,2)
7717 vv(2)=pizda(1,2)+pizda(2,1)
7718 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7719 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7720 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7721 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7722 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7723 vv(1)=pizda(1,1)-pizda(2,2)
7724 vv(2)=pizda(1,2)+pizda(2,1)
7725 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7726 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7727 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7728 C Cartesian gradient
7732 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7734 vv(1)=pizda(1,1)-pizda(2,2)
7735 vv(2)=pizda(1,2)+pizda(2,1)
7736 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7737 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7738 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7743 C Contribution from graph IV
7745 call transpose2(EE(1,1,itl),auxmat(1,1))
7746 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7747 vv(1)=pizda(1,1)+pizda(2,2)
7748 vv(2)=pizda(2,1)-pizda(1,2)
7749 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
7750 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7751 C Explicit gradient in virtual-dihedral angles.
7752 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7753 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7754 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7755 vv(1)=pizda(1,1)+pizda(2,2)
7756 vv(2)=pizda(2,1)-pizda(1,2)
7757 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7758 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
7759 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7760 C Cartesian gradient
7764 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7766 vv(1)=pizda(1,1)+pizda(2,2)
7767 vv(2)=pizda(2,1)-pizda(1,2)
7768 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7769 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
7770 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7775 C Antiparallel orientation
7776 C Contribution from graph III
7778 call transpose2(EUg(1,1,j),auxmat(1,1))
7779 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7780 vv(1)=pizda(1,1)-pizda(2,2)
7781 vv(2)=pizda(1,2)+pizda(2,1)
7782 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7783 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7784 C Explicit gradient in virtual-dihedral angles.
7785 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7786 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7787 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7788 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7789 vv(1)=pizda(1,1)-pizda(2,2)
7790 vv(2)=pizda(1,2)+pizda(2,1)
7791 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7792 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7793 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7794 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7795 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7796 vv(1)=pizda(1,1)-pizda(2,2)
7797 vv(2)=pizda(1,2)+pizda(2,1)
7798 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7799 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7800 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7801 C Cartesian gradient
7805 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7807 vv(1)=pizda(1,1)-pizda(2,2)
7808 vv(2)=pizda(1,2)+pizda(2,1)
7809 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7810 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7811 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7816 C Contribution from graph IV
7818 call transpose2(EE(1,1,itj),auxmat(1,1))
7819 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7820 vv(1)=pizda(1,1)+pizda(2,2)
7821 vv(2)=pizda(2,1)-pizda(1,2)
7822 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
7823 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7824 C Explicit gradient in virtual-dihedral angles.
7825 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7826 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7827 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7828 vv(1)=pizda(1,1)+pizda(2,2)
7829 vv(2)=pizda(2,1)-pizda(1,2)
7830 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7831 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
7832 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7833 C Cartesian gradient
7837 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7839 vv(1)=pizda(1,1)+pizda(2,2)
7840 vv(2)=pizda(2,1)-pizda(1,2)
7841 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7842 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
7843 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7849 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7850 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7851 cd write (2,*) 'ijkl',i,j,k,l
7852 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7853 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7855 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7856 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7857 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7858 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7859 if (j.lt.nres-1) then
7866 if (l.lt.nres-1) then
7876 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7877 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7878 C summed up outside the subrouine as for the other subroutines
7879 C handling long-range interactions. The old code is commented out
7880 C with "cgrad" to keep track of changes.
7882 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7883 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7884 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7885 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7886 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7887 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7888 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7889 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7890 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7891 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7893 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7894 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7895 cgrad ghalf=0.5d0*ggg1(ll)
7897 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7898 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7899 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7900 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7901 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7902 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7903 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7904 cgrad ghalf=0.5d0*ggg2(ll)
7906 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7907 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7908 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7909 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7910 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7911 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7916 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7917 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7922 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7923 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7929 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7934 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7938 cd write (2,*) iii,g_corr5_loc(iii)
7941 cd write (2,*) 'ekont',ekont
7942 cd write (iout,*) 'eello5',ekont*eel5
7945 c--------------------------------------------------------------------------
7946 double precision function eello6(i,j,k,l,jj,kk)
7947 implicit real*8 (a-h,o-z)
7948 include 'DIMENSIONS'
7949 include 'COMMON.IOUNITS'
7950 include 'COMMON.CHAIN'
7951 include 'COMMON.DERIV'
7952 include 'COMMON.INTERACT'
7953 include 'COMMON.CONTACTS'
7954 include 'COMMON.TORSION'
7955 include 'COMMON.VAR'
7956 include 'COMMON.GEO'
7957 include 'COMMON.FFIELD'
7958 double precision ggg1(3),ggg2(3)
7959 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7964 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7972 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
7973 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
7977 derx(lll,kkk,iii)=0.0d0
7981 cd eij=facont_hb(jj,i)
7982 cd ekl=facont_hb(kk,k)
7988 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7989 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
7990 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
7991 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7992 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
7993 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
7995 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
7996 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
7997 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
7998 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
7999 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8000 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8004 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8006 C If turn contributions are considered, they will be handled separately.
8007 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8008 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8009 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8010 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8011 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8012 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8013 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8015 if (j.lt.nres-1) then
8022 if (l.lt.nres-1) then
8030 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8031 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8032 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8033 cgrad ghalf=0.5d0*ggg1(ll)
8035 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8036 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8037 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8038 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8039 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8040 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8041 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8042 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8043 cgrad ghalf=0.5d0*ggg2(ll)
8044 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8046 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8047 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8048 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8049 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8050 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8051 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8056 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8057 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8062 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8063 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8069 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8074 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8078 cd write (2,*) iii,g_corr6_loc(iii)
8081 cd write (2,*) 'ekont',ekont
8082 cd write (iout,*) 'eello6',ekont*eel6
8085 c--------------------------------------------------------------------------
8086 double precision function eello6_graph1(i,j,k,l,imat,swap)
8087 implicit real*8 (a-h,o-z)
8088 include 'DIMENSIONS'
8089 include 'COMMON.IOUNITS'
8090 include 'COMMON.CHAIN'
8091 include 'COMMON.DERIV'
8092 include 'COMMON.INTERACT'
8093 include 'COMMON.CONTACTS'
8094 include 'COMMON.TORSION'
8095 include 'COMMON.VAR'
8096 include 'COMMON.GEO'
8097 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8101 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8103 C Parallel Antiparallel
8109 C \ j|/k\| / \ |/k\|l /
8114 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8115 itk=itortyp(itype(k))
8116 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8117 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8118 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8119 call transpose2(EUgC(1,1,k),auxmat(1,1))
8120 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8121 vv1(1)=pizda1(1,1)-pizda1(2,2)
8122 vv1(2)=pizda1(1,2)+pizda1(2,1)
8123 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8124 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
8125 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
8126 s5=scalar2(vv(1),Dtobr2(1,i))
8127 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8128 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8129 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8130 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8131 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8132 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8133 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8134 & +scalar2(vv(1),Dtobr2der(1,i)))
8135 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8136 vv1(1)=pizda1(1,1)-pizda1(2,2)
8137 vv1(2)=pizda1(1,2)+pizda1(2,1)
8138 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
8139 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
8141 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8142 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8143 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8144 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8145 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8147 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8148 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8149 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8150 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8151 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8153 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8154 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8155 vv1(1)=pizda1(1,1)-pizda1(2,2)
8156 vv1(2)=pizda1(1,2)+pizda1(2,1)
8157 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8158 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8159 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8160 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8169 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8170 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8171 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8172 call transpose2(EUgC(1,1,k),auxmat(1,1))
8173 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8175 vv1(1)=pizda1(1,1)-pizda1(2,2)
8176 vv1(2)=pizda1(1,2)+pizda1(2,1)
8177 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8178 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
8179 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
8180 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
8181 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
8182 s5=scalar2(vv(1),Dtobr2(1,i))
8183 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8189 c----------------------------------------------------------------------------
8190 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8191 implicit real*8 (a-h,o-z)
8192 include 'DIMENSIONS'
8193 include 'COMMON.IOUNITS'
8194 include 'COMMON.CHAIN'
8195 include 'COMMON.DERIV'
8196 include 'COMMON.INTERACT'
8197 include 'COMMON.CONTACTS'
8198 include 'COMMON.TORSION'
8199 include 'COMMON.VAR'
8200 include 'COMMON.GEO'
8202 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8203 & auxvec1(2),auxvec2(1),auxmat1(2,2)
8206 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8208 C Parallel Antiparallel C
8214 C \ j|/k\| \ |/k\|l C
8219 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8220 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8221 C AL 7/4/01 s1 would occur in the sixth-order moment,
8222 C but not in a cluster cumulant
8224 s1=dip(1,jj,i)*dip(1,kk,k)
8226 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8227 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8228 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8229 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8230 call transpose2(EUg(1,1,k),auxmat(1,1))
8231 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8232 vv(1)=pizda(1,1)-pizda(2,2)
8233 vv(2)=pizda(1,2)+pizda(2,1)
8234 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8235 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8237 eello6_graph2=-(s1+s2+s3+s4)
8239 eello6_graph2=-(s2+s3+s4)
8242 C Derivatives in gamma(i-1)
8245 s1=dipderg(1,jj,i)*dip(1,kk,k)
8247 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8248 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8249 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8250 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8252 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8254 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8256 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8258 C Derivatives in gamma(k-1)
8260 s1=dip(1,jj,i)*dipderg(1,kk,k)
8262 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8263 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8264 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8265 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8266 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8267 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8268 vv(1)=pizda(1,1)-pizda(2,2)
8269 vv(2)=pizda(1,2)+pizda(2,1)
8270 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8272 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8274 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8276 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8277 C Derivatives in gamma(j-1) or gamma(l-1)
8280 s1=dipderg(3,jj,i)*dip(1,kk,k)
8282 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8283 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8284 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8285 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8286 vv(1)=pizda(1,1)-pizda(2,2)
8287 vv(2)=pizda(1,2)+pizda(2,1)
8288 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8291 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8293 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8296 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8297 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8299 C Derivatives in gamma(l-1) or gamma(j-1)
8302 s1=dip(1,jj,i)*dipderg(3,kk,k)
8304 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8305 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8306 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8307 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8308 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8309 vv(1)=pizda(1,1)-pizda(2,2)
8310 vv(2)=pizda(1,2)+pizda(2,1)
8311 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8314 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8316 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8319 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8320 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8322 C Cartesian derivatives.
8324 write (2,*) 'In eello6_graph2'
8326 write (2,*) 'iii=',iii
8328 write (2,*) 'kkk=',kkk
8330 write (2,'(3(2f10.5),5x)')
8331 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8341 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8343 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8346 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8348 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8349 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8351 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8352 call transpose2(EUg(1,1,k),auxmat(1,1))
8353 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8355 vv(1)=pizda(1,1)-pizda(2,2)
8356 vv(2)=pizda(1,2)+pizda(2,1)
8357 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8358 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8360 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8362 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8365 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8367 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8374 c----------------------------------------------------------------------------
8375 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8376 implicit real*8 (a-h,o-z)
8377 include 'DIMENSIONS'
8378 include 'COMMON.IOUNITS'
8379 include 'COMMON.CHAIN'
8380 include 'COMMON.DERIV'
8381 include 'COMMON.INTERACT'
8382 include 'COMMON.CONTACTS'
8383 include 'COMMON.TORSION'
8384 include 'COMMON.VAR'
8385 include 'COMMON.GEO'
8386 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8388 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8390 C Parallel Antiparallel C
8396 C j|/k\| / |/k\|l / C
8401 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8403 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8404 C energy moment and not to the cluster cumulant.
8405 iti=itortyp(itype(i))
8406 if (j.lt.nres-1) then
8407 itj1=itortyp(itype(j+1))
8411 itk=itortyp(itype(k))
8412 itk1=itortyp(itype(k+1))
8413 if (l.lt.nres-1) then
8414 itl1=itortyp(itype(l+1))
8419 s1=dip(4,jj,i)*dip(4,kk,k)
8421 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
8422 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8423 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
8424 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8425 call transpose2(EE(1,1,itk),auxmat(1,1))
8426 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8427 vv(1)=pizda(1,1)+pizda(2,2)
8428 vv(2)=pizda(2,1)-pizda(1,2)
8429 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8430 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8431 cd & "sum",-(s2+s3+s4)
8433 eello6_graph3=-(s1+s2+s3+s4)
8435 eello6_graph3=-(s2+s3+s4)
8438 C Derivatives in gamma(k-1)
8439 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
8440 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8441 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8442 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8443 C Derivatives in gamma(l-1)
8444 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
8445 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8446 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8447 vv(1)=pizda(1,1)+pizda(2,2)
8448 vv(2)=pizda(2,1)-pizda(1,2)
8449 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8450 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8451 C Cartesian derivatives.
8457 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8459 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8462 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
8464 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
8465 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
8467 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
8468 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8470 vv(1)=pizda(1,1)+pizda(2,2)
8471 vv(2)=pizda(2,1)-pizda(1,2)
8472 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8474 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8476 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8479 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8481 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8483 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8489 c----------------------------------------------------------------------------
8490 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8491 implicit real*8 (a-h,o-z)
8492 include 'DIMENSIONS'
8493 include 'COMMON.IOUNITS'
8494 include 'COMMON.CHAIN'
8495 include 'COMMON.DERIV'
8496 include 'COMMON.INTERACT'
8497 include 'COMMON.CONTACTS'
8498 include 'COMMON.TORSION'
8499 include 'COMMON.VAR'
8500 include 'COMMON.GEO'
8501 include 'COMMON.FFIELD'
8502 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8503 & auxvec1(2),auxmat1(2,2)
8505 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8507 C Parallel Antiparallel C
8513 C \ j|/k\| \ |/k\|l C
8518 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8520 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8521 C energy moment and not to the cluster cumulant.
8522 cd write (2,*) 'eello_graph4: wturn6',wturn6
8523 iti=itortyp(itype(i))
8524 itj=itortyp(itype(j))
8525 if (j.lt.nres-1) then
8526 itj1=itortyp(itype(j+1))
8530 itk=itortyp(itype(k))
8531 if (k.lt.nres-1) then
8532 itk1=itortyp(itype(k+1))
8536 itl=itortyp(itype(l))
8537 if (l.lt.nres-1) then
8538 itl1=itortyp(itype(l+1))
8542 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8543 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8544 cd & ' itl',itl,' itl1',itl1
8547 s1=dip(3,jj,i)*dip(3,kk,k)
8549 s1=dip(2,jj,j)*dip(2,kk,l)
8552 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8553 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8555 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
8556 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8558 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
8559 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8561 call transpose2(EUg(1,1,k),auxmat(1,1))
8562 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8563 vv(1)=pizda(1,1)-pizda(2,2)
8564 vv(2)=pizda(2,1)+pizda(1,2)
8565 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8566 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8568 eello6_graph4=-(s1+s2+s3+s4)
8570 eello6_graph4=-(s2+s3+s4)
8572 C Derivatives in gamma(i-1)
8576 s1=dipderg(2,jj,i)*dip(3,kk,k)
8578 s1=dipderg(4,jj,j)*dip(2,kk,l)
8581 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8583 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
8584 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8586 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
8587 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8589 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8590 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8591 cd write (2,*) 'turn6 derivatives'
8593 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8595 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8599 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8601 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8605 C Derivatives in gamma(k-1)
8608 s1=dip(3,jj,i)*dipderg(2,kk,k)
8610 s1=dip(2,jj,j)*dipderg(4,kk,l)
8613 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8614 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8616 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
8617 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
8619 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
8620 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
8622 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8623 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8624 vv(1)=pizda(1,1)-pizda(2,2)
8625 vv(2)=pizda(2,1)+pizda(1,2)
8626 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8627 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8629 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8631 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8635 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8637 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8640 C Derivatives in gamma(j-1) or gamma(l-1)
8641 if (l.eq.j+1 .and. l.gt.1) then
8642 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8643 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8644 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8645 vv(1)=pizda(1,1)-pizda(2,2)
8646 vv(2)=pizda(2,1)+pizda(1,2)
8647 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8648 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8649 else if (j.gt.1) then
8650 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8651 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8652 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8653 vv(1)=pizda(1,1)-pizda(2,2)
8654 vv(2)=pizda(2,1)+pizda(1,2)
8655 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8656 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8657 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8659 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8662 C Cartesian derivatives.
8669 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8671 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8675 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8677 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8681 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8683 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8685 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8686 & b1(1,itj1),auxvec(1))
8687 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
8689 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8690 & b1(1,itl1),auxvec(1))
8691 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
8693 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8695 vv(1)=pizda(1,1)-pizda(2,2)
8696 vv(2)=pizda(2,1)+pizda(1,2)
8697 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8699 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8701 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8704 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8707 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8710 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8712 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8714 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8718 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8720 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8723 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8725 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8733 c----------------------------------------------------------------------------
8734 double precision function eello_turn6(i,jj,kk)
8735 implicit real*8 (a-h,o-z)
8736 include 'DIMENSIONS'
8737 include 'COMMON.IOUNITS'
8738 include 'COMMON.CHAIN'
8739 include 'COMMON.DERIV'
8740 include 'COMMON.INTERACT'
8741 include 'COMMON.CONTACTS'
8742 include 'COMMON.TORSION'
8743 include 'COMMON.VAR'
8744 include 'COMMON.GEO'
8745 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8746 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8748 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8749 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8750 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8751 C the respective energy moment and not to the cluster cumulant.
8760 iti=itortyp(itype(i))
8761 itk=itortyp(itype(k))
8762 itk1=itortyp(itype(k+1))
8763 itl=itortyp(itype(l))
8764 itj=itortyp(itype(j))
8765 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8766 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
8767 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8772 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8774 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8778 derx_turn(lll,kkk,iii)=0.0d0
8785 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8787 cd write (2,*) 'eello6_5',eello6_5
8789 call transpose2(AEA(1,1,1),auxmat(1,1))
8790 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8791 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
8792 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8794 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8795 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8796 s2 = scalar2(b1(1,itk),vtemp1(1))
8798 call transpose2(AEA(1,1,2),atemp(1,1))
8799 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8800 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8801 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8803 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8804 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8805 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8807 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8808 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8809 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8810 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8811 ss13 = scalar2(b1(1,itk),vtemp4(1))
8812 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8814 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8820 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8821 C Derivatives in gamma(i+2)
8825 call transpose2(AEA(1,1,1),auxmatd(1,1))
8826 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8827 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8828 call transpose2(AEAderg(1,1,2),atempd(1,1))
8829 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8830 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8832 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8833 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8834 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8840 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8841 C Derivatives in gamma(i+3)
8843 call transpose2(AEA(1,1,1),auxmatd(1,1))
8844 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8845 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
8846 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8848 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
8849 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8850 s2d = scalar2(b1(1,itk),vtemp1d(1))
8852 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8853 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8855 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8857 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8858 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8859 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8867 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8868 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8870 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8871 & -0.5d0*ekont*(s2d+s12d)
8873 C Derivatives in gamma(i+4)
8874 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8875 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8876 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8878 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8879 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8880 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8888 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8890 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8892 C Derivatives in gamma(i+5)
8894 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8895 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8896 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8898 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
8899 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8900 s2d = scalar2(b1(1,itk),vtemp1d(1))
8902 call transpose2(AEA(1,1,2),atempd(1,1))
8903 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8904 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8906 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8907 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8909 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8910 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8911 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8919 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8920 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8922 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8923 & -0.5d0*ekont*(s2d+s12d)
8925 C Cartesian derivatives
8930 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8931 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8932 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8934 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
8935 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8937 s2d = scalar2(b1(1,itk),vtemp1d(1))
8939 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8940 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8941 s8d = -(atempd(1,1)+atempd(2,2))*
8942 & scalar2(cc(1,1,itl),vtemp2(1))
8944 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8946 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8947 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8954 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8957 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
8961 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8962 & - 0.5d0*(s8d+s12d)
8964 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
8973 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
8975 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
8976 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8977 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
8978 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
8979 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
8981 ss13d = scalar2(b1(1,itk),vtemp4d(1))
8982 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8983 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
8987 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
8988 cd & 16*eel_turn6_num
8990 if (j.lt.nres-1) then
8997 if (l.lt.nres-1) then
9005 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9006 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9007 cgrad ghalf=0.5d0*ggg1(ll)
9009 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9010 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9011 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9012 & +ekont*derx_turn(ll,2,1)
9013 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9014 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9015 & +ekont*derx_turn(ll,4,1)
9016 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9017 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9018 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9019 cgrad ghalf=0.5d0*ggg2(ll)
9021 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9022 & +ekont*derx_turn(ll,2,2)
9023 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9024 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9025 & +ekont*derx_turn(ll,4,2)
9026 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9027 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9028 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9033 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9038 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9044 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9049 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9053 cd write (2,*) iii,g_corr6_loc(iii)
9055 eello_turn6=ekont*eel_turn6
9056 cd write (2,*) 'ekont',ekont
9057 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9061 C-----------------------------------------------------------------------------
9062 double precision function scalar(u,v)
9063 !DIR$ INLINEALWAYS scalar
9065 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9068 double precision u(3),v(3)
9069 cd double precision sc
9077 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9080 crc-------------------------------------------------
9081 SUBROUTINE MATVEC2(A1,V1,V2)
9082 !DIR$ INLINEALWAYS MATVEC2
9084 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9086 implicit real*8 (a-h,o-z)
9087 include 'DIMENSIONS'
9088 DIMENSION A1(2,2),V1(2),V2(2)
9092 c 3 VI=VI+A1(I,K)*V1(K)
9096 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9097 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9102 C---------------------------------------
9103 SUBROUTINE MATMAT2(A1,A2,A3)
9105 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9107 implicit real*8 (a-h,o-z)
9108 include 'DIMENSIONS'
9109 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9110 c DIMENSION AI3(2,2)
9114 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9120 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9121 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9122 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9123 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9131 c-------------------------------------------------------------------------
9132 double precision function scalar2(u,v)
9133 !DIR$ INLINEALWAYS scalar2
9135 double precision u(2),v(2)
9138 scalar2=u(1)*v(1)+u(2)*v(2)
9142 C-----------------------------------------------------------------------------
9144 subroutine transpose2(a,at)
9145 !DIR$ INLINEALWAYS transpose2
9147 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9150 double precision a(2,2),at(2,2)
9157 c--------------------------------------------------------------------------
9158 subroutine transpose(n,a,at)
9161 double precision a(n,n),at(n,n)
9169 C---------------------------------------------------------------------------
9170 subroutine prodmat3(a1,a2,kk,transp,prod)
9171 !DIR$ INLINEALWAYS prodmat3
9173 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9177 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9179 crc double precision auxmat(2,2),prod_(2,2)
9182 crc call transpose2(kk(1,1),auxmat(1,1))
9183 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9184 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9186 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9187 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9188 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9189 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9190 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9191 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9192 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9193 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9196 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9197 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9199 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9200 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9201 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9202 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9203 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9204 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9205 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9206 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9209 c call transpose2(a2(1,1),a2t(1,1))
9212 crc print *,((prod_(i,j),i=1,2),j=1,2)
9213 crc print *,((prod(i,j),i=1,2),j=1,2)