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
32 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
33 if (fg_rank.eq.0) then
34 call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
35 c print *,"Processor",myrank," BROADCAST iorder"
36 C FG master sets up the WEIGHTS_ array which will be broadcast to the
37 C FG slaves as WEIGHTS array.
57 C FG Master broadcasts the WEIGHTS_ array
58 call MPI_Bcast(weights_(1),n_ene,
59 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
61 C FG slaves receive the WEIGHTS array
62 call MPI_Bcast(weights(1),n_ene,
63 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
84 time_Bcast=time_Bcast+MPI_Wtime()-time00
85 time_Bcastw=time_Bcastw+MPI_Wtime()-time00
86 c call chainbuild_cart
88 c print *,'Processor',myrank,' calling etotal ipot=',ipot
89 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
91 c if (modecalc.eq.12.or.modecalc.eq.14) then
92 c call int_from_cart1(.false.)
99 C Compute the side-chain and electrostatic interaction energy
101 goto (101,102,103,104,105,106) ipot
102 C Lennard-Jones potential.
104 cd print '(a)','Exit ELJ'
106 C Lennard-Jones-Kihara potential (shifted).
109 C Berne-Pechukas potential (dilated LJ, angular dependence).
112 C Gay-Berne potential (shifted LJ, angular dependence).
115 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
118 C Soft-sphere potential
119 106 call e_softsphere(evdw)
121 C Calculate electrostatic (H-bonding) energy of the main chain.
125 cmc Sep-06: egb takes care of dynamic ss bonds too
127 c if (dyn_ss) call dyn_set_nss
129 c print *,"Processor",myrank," computed USCSC"
135 time_vec=time_vec+MPI_Wtime()-time01
137 c print *,"Processor",myrank," left VEC_AND_DERIV"
140 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
141 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
142 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
143 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
145 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
146 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
147 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
148 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
150 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
159 c write (iout,*) "Soft-spheer ELEC potential"
160 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
163 c print *,"Processor",myrank," computed UELEC"
165 C Calculate excluded-volume interaction energy between peptide groups
170 call escp(evdw2,evdw2_14)
176 c write (iout,*) "Soft-sphere SCP potential"
177 call escp_soft_sphere(evdw2,evdw2_14)
180 c Calculate the bond-stretching energy
184 C Calculate the disulfide-bridge and other energy and the contributions
185 C from other distance constraints.
186 cd print *,'Calling EHPB'
188 cd print *,'EHPB exitted succesfully.'
190 C Calculate the virtual-bond-angle energy.
192 if (wang.gt.0d0) then
197 c print *,"Processor",myrank," computed UB"
199 C Calculate the SC local energy.
202 c print *,"Processor",myrank," computed USC"
204 C Calculate the virtual-bond torsional energy.
206 cd print *,'nterm=',nterm
208 call etor(etors,edihcnstr)
213 c print *,"Processor",myrank," computed Utor"
215 C 6/23/01 Calculate double-torsional energy
217 if (wtor_d.gt.0) then
222 c print *,"Processor",myrank," computed Utord"
224 C 21/5/07 Calculate local sicdechain correlation energy
226 if (wsccor.gt.0.0d0) then
227 call eback_sc_corr(esccor)
231 c print *,"Processor",myrank," computed Usccorr"
233 C 12/1/95 Multi-body terms
237 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
238 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
239 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
240 cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
241 cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
248 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
249 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
250 cd write (iout,*) "multibody_hb ecorr",ecorr
252 c print *,"Processor",myrank," computed Ucorr"
254 C If performing constraint dynamics, call the constraint energy
255 C after the equilibration time
256 if(usampl.and.totT.gt.eq_time) then
264 time_enecalc=time_enecalc+MPI_Wtime()-time00
266 c print *,"Processor",myrank," computed Uconstr"
275 energia(2)=evdw2-evdw2_14
292 energia(8)=eello_turn3
293 energia(9)=eello_turn4
300 energia(19)=edihcnstr
302 energia(20)=Uconst+Uconst_back
304 c Here are the energies showed per procesor if the are more processors
305 c per molecule then we sum it up in sum_energy subroutine
306 c print *," Processor",myrank," calls SUM_ENERGY"
307 call sum_energy(energia,.true.)
308 if (dyn_ss) call dyn_set_nss
309 c print *," Processor",myrank," left SUM_ENERGY"
311 time_sumene=time_sumene+MPI_Wtime()-time00
315 c-------------------------------------------------------------------------------
316 subroutine sum_energy(energia,reduce)
317 implicit real*8 (a-h,o-z)
322 cMS$ATTRIBUTES C :: proc_proc
328 include 'COMMON.SETUP'
329 include 'COMMON.IOUNITS'
330 double precision energia(0:n_ene),enebuff(0:n_ene+1)
331 include 'COMMON.FFIELD'
332 include 'COMMON.DERIV'
333 include 'COMMON.INTERACT'
334 include 'COMMON.SBRIDGE'
335 include 'COMMON.CHAIN'
337 include 'COMMON.CONTROL'
338 include 'COMMON.TIME1'
341 if (nfgtasks.gt.1 .and. reduce) then
343 write (iout,*) "energies before REDUCE"
344 call enerprint(energia)
348 enebuff(i)=energia(i)
351 call MPI_Barrier(FG_COMM,IERR)
352 time_barrier_e=time_barrier_e+MPI_Wtime()-time00
354 call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
355 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
357 write (iout,*) "energies after REDUCE"
358 call enerprint(energia)
361 time_Reduce=time_Reduce+MPI_Wtime()-time00
363 if (fg_rank.eq.0) then
367 evdw2=energia(2)+energia(18)
383 eello_turn3=energia(8)
384 eello_turn4=energia(9)
391 edihcnstr=energia(19)
396 etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
397 & +wang*ebe+wtor*etors+wscloc*escloc
398 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
399 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
400 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
401 & +wbond*estr+Uconst+wsccor*esccor
403 etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
404 & +wang*ebe+wtor*etors+wscloc*escloc
405 & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
406 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
407 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
408 & +wbond*estr+Uconst+wsccor*esccor
414 if (isnan(etot).ne.0) energia(0)=1.0d+99
416 if (isnan(etot)) energia(0)=1.0d+99
421 idumm=proc_proc(etot,i)
423 call proc_proc(etot,i)
425 if(i.eq.1)energia(0)=1.0d+99
432 c-------------------------------------------------------------------------------
433 subroutine sum_gradient
434 implicit real*8 (a-h,o-z)
439 cMS$ATTRIBUTES C :: proc_proc
445 double precision gradbufc(3,maxres),gradbufx(3,maxres),
446 & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
447 include 'COMMON.SETUP'
448 include 'COMMON.IOUNITS'
449 include 'COMMON.FFIELD'
450 include 'COMMON.DERIV'
451 include 'COMMON.INTERACT'
452 include 'COMMON.SBRIDGE'
453 include 'COMMON.CHAIN'
455 include 'COMMON.CONTROL'
456 include 'COMMON.TIME1'
457 include 'COMMON.MAXGRAD'
458 include 'COMMON.SCCOR'
463 write (iout,*) "sum_gradient gvdwc, gvdwx"
465 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
466 & i,(gvdwx(j,i),j=1,3),(gvdwc(j,i),j=1,3)
471 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
472 if (nfgtasks.gt.1 .and. fg_rank.eq.0)
473 & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
476 C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
477 C in virtual-bond-vector coordinates
480 c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
482 c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
483 c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
485 c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
487 c write (iout,'(i5,3f10.5,2x,f10.5)')
488 c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
490 write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
492 write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
493 & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
501 gradbufc(j,i)=wsc*gvdwc(j,i)+
502 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
503 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
504 & wel_loc*gel_loc_long(j,i)+
505 & wcorr*gradcorr_long(j,i)+
506 & wcorr5*gradcorr5_long(j,i)+
507 & wcorr6*gradcorr6_long(j,i)+
508 & wturn6*gcorr6_turn_long(j,i)+
515 gradbufc(j,i)=wsc*gvdwc(j,i)+
516 & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
517 & welec*gelc_long(j,i)+
519 & wel_loc*gel_loc_long(j,i)+
520 & wcorr*gradcorr_long(j,i)+
521 & wcorr5*gradcorr5_long(j,i)+
522 & wcorr6*gradcorr6_long(j,i)+
523 & wturn6*gcorr6_turn_long(j,i)+
529 if (nfgtasks.gt.1) then
532 write (iout,*) "gradbufc before allreduce"
534 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
540 gradbufc_sum(j,i)=gradbufc(j,i)
543 c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
544 c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
545 c time_reduce=time_reduce+MPI_Wtime()-time00
547 c write (iout,*) "gradbufc_sum after allreduce"
549 c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
554 c time_allreduce=time_allreduce+MPI_Wtime()-time00
562 write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
563 write (iout,*) (i," jgrad_start",jgrad_start(i),
564 & " jgrad_end ",jgrad_end(i),
565 & i=igrad_start,igrad_end)
568 c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
569 c do not parallelize this part.
571 c do i=igrad_start,igrad_end
572 c do j=jgrad_start(i),jgrad_end(i)
574 c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
579 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
583 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
587 write (iout,*) "gradbufc after summing"
589 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
596 write (iout,*) "gradbufc"
598 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
604 gradbufc_sum(j,i)=gradbufc(j,i)
609 gradbufc(j,nres-1)=gradbufc_sum(j,nres)
613 gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
618 c gradbufc(k,i)=0.0d0
622 c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
627 write (iout,*) "gradbufc after summing"
629 write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
637 gradbufc(k,nres)=0.0d0
642 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
643 & wel_loc*gel_loc(j,i)+
644 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
645 & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
646 & wel_loc*gel_loc_long(j,i)+
647 & wcorr*gradcorr_long(j,i)+
648 & wcorr5*gradcorr5_long(j,i)+
649 & wcorr6*gradcorr6_long(j,i)+
650 & wturn6*gcorr6_turn_long(j,i))+
652 & wcorr*gradcorr(j,i)+
653 & wturn3*gcorr3_turn(j,i)+
654 & wturn4*gcorr4_turn(j,i)+
655 & wcorr5*gradcorr5(j,i)+
656 & wcorr6*gradcorr6(j,i)+
657 & wturn6*gcorr6_turn(j,i)+
658 & wsccor*gsccorc(j,i)
659 & +wscloc*gscloc(j,i)
661 gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
662 & wel_loc*gel_loc(j,i)+
663 & 0.5d0*(wscp*gvdwc_scpp(j,i)+
664 & welec*gelc_long(j,i)
665 & wel_loc*gel_loc_long(j,i)+
666 & wcorr*gcorr_long(j,i)+
667 & wcorr5*gradcorr5_long(j,i)+
668 & wcorr6*gradcorr6_long(j,i)+
669 & wturn6*gcorr6_turn_long(j,i))+
671 & wcorr*gradcorr(j,i)+
672 & wturn3*gcorr3_turn(j,i)+
673 & wturn4*gcorr4_turn(j,i)+
674 & wcorr5*gradcorr5(j,i)+
675 & wcorr6*gradcorr6(j,i)+
676 & wturn6*gcorr6_turn(j,i)+
677 & wsccor*gsccorc(j,i)
678 & +wscloc*gscloc(j,i)
680 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
682 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
683 & wsccor*gsccorx(j,i)
684 & +wscloc*gsclocx(j,i)
688 write (iout,*) "gloc before adding corr"
690 write (iout,*) i,gloc(i,icg)
694 gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
695 & +wcorr5*g_corr5_loc(i)
696 & +wcorr6*g_corr6_loc(i)
697 & +wturn4*gel_loc_turn4(i)
698 & +wturn3*gel_loc_turn3(i)
699 & +wturn6*gel_loc_turn6(i)
700 & +wel_loc*gel_loc_loc(i)
703 write (iout,*) "gloc after adding corr"
705 write (iout,*) i,gloc(i,icg)
709 if (nfgtasks.gt.1) then
712 gradbufc(j,i)=gradc(j,i,icg)
713 gradbufx(j,i)=gradx(j,i,icg)
717 glocbuf(i)=gloc(i,icg)
721 write (iout,*) "gloc_sc before reduce"
724 write (iout,*) i,j,gloc_sc(j,i,icg)
731 gloc_scbuf(j,i)=gloc_sc(j,i,icg)
735 call MPI_Barrier(FG_COMM,IERR)
736 time_barrier_g=time_barrier_g+MPI_Wtime()-time00
738 call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
739 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
740 call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
741 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
742 call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
743 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
744 time_reduce=time_reduce+MPI_Wtime()-time00
745 call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
746 & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
747 time_reduce=time_reduce+MPI_Wtime()-time00
750 write (iout,*) "gloc_sc after reduce"
753 write (iout,*) i,j,gloc_sc(j,i,icg)
759 write (iout,*) "gloc after reduce"
761 write (iout,*) i,gloc(i,icg)
766 if (gnorm_check) then
768 c Compute the maximum elements of the gradient
778 gcorr3_turn_max=0.0d0
779 gcorr4_turn_max=0.0d0
782 gcorr6_turn_max=0.0d0
792 gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
793 if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
794 gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
795 if (gvdwc_scp_norm.gt.gvdwc_scp_max)
796 & gvdwc_scp_max=gvdwc_scp_norm
797 gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
798 if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
799 gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
800 if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
801 gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
802 if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
803 ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
804 if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
805 gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
806 if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
807 gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
808 if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
809 gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
811 if (gcorr3_turn_norm.gt.gcorr3_turn_max)
812 & gcorr3_turn_max=gcorr3_turn_norm
813 gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
815 if (gcorr4_turn_norm.gt.gcorr4_turn_max)
816 & gcorr4_turn_max=gcorr4_turn_norm
817 gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
818 if (gradcorr5_norm.gt.gradcorr5_max)
819 & gradcorr5_max=gradcorr5_norm
820 gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
821 if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
822 gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
824 if (gcorr6_turn_norm.gt.gcorr6_turn_max)
825 & gcorr6_turn_max=gcorr6_turn_norm
826 gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
827 if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
828 gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
829 if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
830 gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
831 if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
832 gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
833 if (gradx_scp_norm.gt.gradx_scp_max)
834 & gradx_scp_max=gradx_scp_norm
835 ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
836 if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
837 gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
838 if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
839 gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
840 if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
841 gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
842 if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
846 open(istat,file=statname,position="append")
848 open(istat,file=statname,access="append")
850 write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
851 & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
852 & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
853 & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
854 & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
855 & gsccorx_max,gsclocx_max
857 if (gvdwc_max.gt.1.0d4) then
858 write (iout,*) "gvdwc gvdwx gradb gradbx"
860 write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
861 & gradb(j,i),gradbx(j,i),j=1,3)
863 call pdbout(0.0d0,'cipiszcze',iout)
869 write (iout,*) "gradc gradx gloc"
871 write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
872 & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
876 time_sumgradient=time_sumgradient+MPI_Wtime()-time01
880 c-------------------------------------------------------------------------------
881 subroutine rescale_weights(t_bath)
882 implicit real*8 (a-h,o-z)
884 include 'COMMON.IOUNITS'
885 include 'COMMON.FFIELD'
886 include 'COMMON.SBRIDGE'
887 double precision kfac /2.4d0/
888 double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
890 c facT=2*temp0/(t_bath+temp0)
891 if (rescale_mode.eq.0) then
897 else if (rescale_mode.eq.1) then
898 facT=kfac/(kfac-1.0d0+t_bath/temp0)
899 facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
900 facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
901 facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
902 facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
903 else if (rescale_mode.eq.2) then
909 facT=licznik/dlog(dexp(x)+dexp(-x))
910 facT2=licznik/dlog(dexp(x2)+dexp(-x2))
911 facT3=licznik/dlog(dexp(x3)+dexp(-x3))
912 facT4=licznik/dlog(dexp(x4)+dexp(-x4))
913 facT5=licznik/dlog(dexp(x5)+dexp(-x5))
915 write (iout,*) "Wrong RESCALE_MODE",rescale_mode
916 write (*,*) "Wrong RESCALE_MODE",rescale_mode
918 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
922 welec=weights(3)*fact
923 wcorr=weights(4)*fact3
924 wcorr5=weights(5)*fact4
925 wcorr6=weights(6)*fact5
926 wel_loc=weights(7)*fact2
927 wturn3=weights(8)*fact2
928 wturn4=weights(9)*fact3
929 wturn6=weights(10)*fact5
930 wtor=weights(13)*fact
931 wtor_d=weights(14)*fact2
932 wsccor=weights(21)*fact
936 C------------------------------------------------------------------------
937 subroutine enerprint(energia)
938 implicit real*8 (a-h,o-z)
940 include 'COMMON.IOUNITS'
941 include 'COMMON.FFIELD'
942 include 'COMMON.SBRIDGE'
944 double precision energia(0:n_ene)
949 evdw2=energia(2)+energia(18)
961 eello_turn3=energia(8)
962 eello_turn4=energia(9)
963 eello_turn6=energia(10)
969 edihcnstr=energia(19)
974 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
975 & estr,wbond,ebe,wang,
976 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
978 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
979 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
982 10 format (/'Virtual-chain energies:'//
983 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
984 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
985 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
986 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
987 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
988 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
989 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
990 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
991 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
992 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
993 & ' (SS bridges & dist. cnstr.)'/
994 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
995 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
996 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
997 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
998 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
999 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1000 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1001 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1002 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1003 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1004 & 'UCONST= ',1pE16.6,' (Constraint energy)'/
1005 & 'ETOT= ',1pE16.6,' (total)')
1007 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
1008 & estr,wbond,ebe,wang,
1009 & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
1011 & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
1012 & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
1013 & ebr*nss,Uconst,etot
1014 10 format (/'Virtual-chain energies:'//
1015 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
1016 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
1017 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
1018 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
1019 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
1020 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
1021 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
1022 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
1023 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
1024 & ' (SS bridges & dist. cnstr.)'/
1025 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1026 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1027 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
1028 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
1029 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
1030 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
1031 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
1032 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
1033 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
1034 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
1035 & 'UCONST=',1pE16.6,' (Constraint energy)'/
1036 & 'ETOT= ',1pE16.6,' (total)')
1040 C-----------------------------------------------------------------------
1041 subroutine elj(evdw)
1043 C This subroutine calculates the interaction energy of nonbonded side chains
1044 C assuming the LJ potential of interaction.
1046 implicit real*8 (a-h,o-z)
1047 include 'DIMENSIONS'
1048 parameter (accur=1.0d-10)
1049 include 'COMMON.GEO'
1050 include 'COMMON.VAR'
1051 include 'COMMON.LOCAL'
1052 include 'COMMON.CHAIN'
1053 include 'COMMON.DERIV'
1054 include 'COMMON.INTERACT'
1055 include 'COMMON.TORSION'
1056 include 'COMMON.SBRIDGE'
1057 include 'COMMON.NAMES'
1058 include 'COMMON.IOUNITS'
1059 include 'COMMON.CONTACTS'
1061 c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
1063 do i=iatsc_s,iatsc_e
1064 itypi=iabs(itype(i))
1065 if (itypi.eq.ntyp1) cycle
1066 itypi1=iabs(itype(i+1))
1073 C Calculate SC interaction energy.
1075 do iint=1,nint_gr(i)
1076 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1077 cd & 'iend=',iend(i,iint)
1078 do j=istart(i,iint),iend(i,iint)
1079 itypj=iabs(itype(j))
1080 if (itypj.eq.ntyp1) cycle
1084 C Change 12/1/95 to calculate four-body interactions
1085 rij=xj*xj+yj*yj+zj*zj
1087 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1088 eps0ij=eps(itypi,itypj)
1090 e1=fac*fac*aa(itypi,itypj)
1091 e2=fac*bb(itypi,itypj)
1093 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1094 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1095 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
1096 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1097 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
1098 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1101 C Calculate the components of the gradient in DC and X
1103 fac=-rrij*(e1+evdwij)
1108 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1109 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1110 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1111 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1115 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1119 C 12/1/95, revised on 5/20/97
1121 C Calculate the contact function. The ith column of the array JCONT will
1122 C contain the numbers of atoms that make contacts with the atom I (of numbers
1123 C greater than I). The arrays FACONT and GACONT will contain the values of
1124 C the contact function and its derivative.
1126 C Uncomment next line, if the correlation interactions include EVDW explicitly.
1127 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
1128 C Uncomment next line, if the correlation interactions are contact function only
1129 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
1131 sigij=sigma(itypi,itypj)
1132 r0ij=rs0(itypi,itypj)
1134 C Check whether the SC's are not too far to make a contact.
1137 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
1138 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
1140 if (fcont.gt.0.0D0) then
1141 C If the SC-SC distance if close to sigma, apply spline.
1142 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
1143 cAdam & fcont1,fprimcont1)
1144 cAdam fcont1=1.0d0-fcont1
1145 cAdam if (fcont1.gt.0.0d0) then
1146 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
1147 cAdam fcont=fcont*fcont1
1149 C Uncomment following 4 lines to have the geometric average of the epsilon0's
1150 cga eps0ij=1.0d0/dsqrt(eps0ij)
1152 cga gg(k)=gg(k)*eps0ij
1154 cga eps0ij=-evdwij*eps0ij
1155 C Uncomment for AL's type of SC correlation interactions.
1156 cadam eps0ij=-evdwij
1157 num_conti=num_conti+1
1158 jcont(num_conti,i)=j
1159 facont(num_conti,i)=fcont*eps0ij
1160 fprimcont=eps0ij*fprimcont/rij
1162 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
1163 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
1164 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
1165 C Uncomment following 3 lines for Skolnick's type of SC correlation.
1166 gacont(1,num_conti,i)=-fprimcont*xj
1167 gacont(2,num_conti,i)=-fprimcont*yj
1168 gacont(3,num_conti,i)=-fprimcont*zj
1169 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
1170 cd write (iout,'(2i3,3f10.5)')
1171 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
1177 num_cont(i)=num_conti
1181 gvdwc(j,i)=expon*gvdwc(j,i)
1182 gvdwx(j,i)=expon*gvdwx(j,i)
1185 C******************************************************************************
1189 C To save time, the factor of EXPON has been extracted from ALL components
1190 C of GVDWC and GRADX. Remember to multiply them by this factor before further
1193 C******************************************************************************
1196 C-----------------------------------------------------------------------------
1197 subroutine eljk(evdw)
1199 C This subroutine calculates the interaction energy of nonbonded side chains
1200 C assuming the LJK potential of interaction.
1202 implicit real*8 (a-h,o-z)
1203 include 'DIMENSIONS'
1204 include 'COMMON.GEO'
1205 include 'COMMON.VAR'
1206 include 'COMMON.LOCAL'
1207 include 'COMMON.CHAIN'
1208 include 'COMMON.DERIV'
1209 include 'COMMON.INTERACT'
1210 include 'COMMON.IOUNITS'
1211 include 'COMMON.NAMES'
1214 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
1216 do i=iatsc_s,iatsc_e
1217 itypi=iabs(itype(i))
1218 if (itypi.eq.ntyp1) cycle
1219 itypi1=iabs(itype(i+1))
1224 C Calculate SC interaction energy.
1226 do iint=1,nint_gr(i)
1227 do j=istart(i,iint),iend(i,iint)
1228 itypj=iabs(itype(j))
1229 if (itypj.eq.ntyp1) cycle
1233 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1234 fac_augm=rrij**expon
1235 e_augm=augm(itypi,itypj)*fac_augm
1236 r_inv_ij=dsqrt(rrij)
1238 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
1239 fac=r_shift_inv**expon
1240 e1=fac*fac*aa(itypi,itypj)
1241 e2=fac*bb(itypi,itypj)
1243 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1244 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1245 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
1246 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
1247 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
1248 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
1249 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
1252 C Calculate the components of the gradient in DC and X
1254 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
1259 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1260 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1261 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1262 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1266 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1274 gvdwc(j,i)=expon*gvdwc(j,i)
1275 gvdwx(j,i)=expon*gvdwx(j,i)
1280 C-----------------------------------------------------------------------------
1281 subroutine ebp(evdw)
1283 C This subroutine calculates the interaction energy of nonbonded side chains
1284 C assuming the Berne-Pechukas potential of interaction.
1286 implicit real*8 (a-h,o-z)
1287 include 'DIMENSIONS'
1288 include 'COMMON.GEO'
1289 include 'COMMON.VAR'
1290 include 'COMMON.LOCAL'
1291 include 'COMMON.CHAIN'
1292 include 'COMMON.DERIV'
1293 include 'COMMON.NAMES'
1294 include 'COMMON.INTERACT'
1295 include 'COMMON.IOUNITS'
1296 include 'COMMON.CALC'
1297 common /srutu/ icall
1298 c double precision rrsave(maxdim)
1301 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
1303 c if (icall.eq.0) then
1309 do i=iatsc_s,iatsc_e
1310 itypi=iabs(itype(i))
1311 if (itypi.eq.ntyp1) cycle
1312 itypi1=iabs(itype(i+1))
1316 dxi=dc_norm(1,nres+i)
1317 dyi=dc_norm(2,nres+i)
1318 dzi=dc_norm(3,nres+i)
1319 c dsci_inv=dsc_inv(itypi)
1320 dsci_inv=vbld_inv(i+nres)
1322 C Calculate SC interaction energy.
1324 do iint=1,nint_gr(i)
1325 do j=istart(i,iint),iend(i,iint)
1327 itypj=iabs(itype(j))
1328 if (itypj.eq.ntyp1) cycle
1329 c dscj_inv=dsc_inv(itypj)
1330 dscj_inv=vbld_inv(j+nres)
1331 chi1=chi(itypi,itypj)
1332 chi2=chi(itypj,itypi)
1339 alf12=0.5D0*(alf1+alf2)
1340 C For diagnostics only!!!
1353 dxj=dc_norm(1,nres+j)
1354 dyj=dc_norm(2,nres+j)
1355 dzj=dc_norm(3,nres+j)
1356 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1357 cd if (icall.eq.0) then
1363 C Calculate the angle-dependent terms of energy & contributions to derivatives.
1365 C Calculate whole angle-dependent part of epsilon and contributions
1366 C to its derivatives
1367 fac=(rrij*sigsq)**expon2
1368 e1=fac*fac*aa(itypi,itypj)
1369 e2=fac*bb(itypi,itypj)
1370 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1371 eps2der=evdwij*eps3rt
1372 eps3der=evdwij*eps2rt
1373 evdwij=evdwij*eps2rt*eps3rt
1376 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1377 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1378 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
1379 cd & restyp(itypi),i,restyp(itypj),j,
1380 cd & epsi,sigm,chi1,chi2,chip1,chip2,
1381 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
1382 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
1385 C Calculate gradient components.
1386 e1=e1*eps1*eps2rt**2*eps3rt**2
1387 fac=-expon*(e1+evdwij)
1390 C Calculate radial part of the gradient
1394 C Calculate the angular part of the gradient and sum add the contributions
1395 C to the appropriate components of the Cartesian gradient.
1403 C-----------------------------------------------------------------------------
1404 subroutine egb(evdw)
1406 C This subroutine calculates the interaction energy of nonbonded side chains
1407 C assuming the Gay-Berne potential of interaction.
1409 implicit real*8 (a-h,o-z)
1410 include 'DIMENSIONS'
1411 include 'COMMON.GEO'
1412 include 'COMMON.VAR'
1413 include 'COMMON.LOCAL'
1414 include 'COMMON.CHAIN'
1415 include 'COMMON.DERIV'
1416 include 'COMMON.NAMES'
1417 include 'COMMON.INTERACT'
1418 include 'COMMON.IOUNITS'
1419 include 'COMMON.CALC'
1420 include 'COMMON.CONTROL'
1421 include 'COMMON.SBRIDGE'
1424 ccccc energy_dec=.false.
1425 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1428 c if (icall.eq.0) lprn=.false.
1430 do i=iatsc_s,iatsc_e
1431 itypi=iabs(itype(i))
1432 if (itypi.eq.ntyp1) cycle
1433 itypi1=iabs(itype(i+1))
1437 dxi=dc_norm(1,nres+i)
1438 dyi=dc_norm(2,nres+i)
1439 dzi=dc_norm(3,nres+i)
1440 c dsci_inv=dsc_inv(itypi)
1441 dsci_inv=vbld_inv(i+nres)
1442 c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
1443 c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
1445 C Calculate SC interaction energy.
1447 do iint=1,nint_gr(i)
1448 do j=istart(i,iint),iend(i,iint)
1449 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
1450 call dyn_ssbond_ene(i,j,evdwij)
1452 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
1453 & 'evdw',i,j,evdwij,' ss'
1456 itypj=iabs(itype(j))
1457 if (itypj.eq.ntyp1) cycle
1458 c dscj_inv=dsc_inv(itypj)
1459 dscj_inv=vbld_inv(j+nres)
1460 c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
1461 c & 1.0d0/vbld(j+nres)
1462 c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
1463 sig0ij=sigma(itypi,itypj)
1464 chi1=chi(itypi,itypj)
1465 chi2=chi(itypj,itypi)
1472 alf12=0.5D0*(alf1+alf2)
1473 C For diagnostics only!!!
1486 dxj=dc_norm(1,nres+j)
1487 dyj=dc_norm(2,nres+j)
1488 dzj=dc_norm(3,nres+j)
1489 c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
1490 c write (iout,*) "j",j," dc_norm",
1491 c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
1492 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1494 C Calculate angle-dependent terms of energy and contributions to their
1498 sig=sig0ij*dsqrt(sigsq)
1499 rij_shift=1.0D0/rij-sig+sig0ij
1500 c for diagnostics; uncomment
1501 c rij_shift=1.2*sig0ij
1502 C I hate to put IF's in the loops, but here don't have another choice!!!!
1503 if (rij_shift.le.0.0D0) then
1505 cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1506 cd & restyp(itypi),i,restyp(itypj),j,
1507 cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
1511 c---------------------------------------------------------------
1512 rij_shift=1.0D0/rij_shift
1513 fac=rij_shift**expon
1514 e1=fac*fac*aa(itypi,itypj)
1515 e2=fac*bb(itypi,itypj)
1516 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1517 eps2der=evdwij*eps3rt
1518 eps3der=evdwij*eps2rt
1519 c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
1520 c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
1521 evdwij=evdwij*eps2rt*eps3rt
1524 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1525 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1526 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1527 & restyp(itypi),i,restyp(itypj),j,
1528 & epsi,sigm,chi1,chi2,chip1,chip2,
1529 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
1530 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1534 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
1537 C Calculate gradient components.
1538 e1=e1*eps1*eps2rt**2*eps3rt**2
1539 fac=-expon*(e1+evdwij)*rij_shift
1543 C Calculate the radial part of the gradient
1547 C Calculate angular part of the gradient.
1553 c write (iout,*) "Number of loop steps in EGB:",ind
1554 cccc energy_dec=.false.
1557 C-----------------------------------------------------------------------------
1558 subroutine egbv(evdw)
1560 C This subroutine calculates the interaction energy of nonbonded side chains
1561 C assuming the Gay-Berne-Vorobjev potential of interaction.
1563 implicit real*8 (a-h,o-z)
1564 include 'DIMENSIONS'
1565 include 'COMMON.GEO'
1566 include 'COMMON.VAR'
1567 include 'COMMON.LOCAL'
1568 include 'COMMON.CHAIN'
1569 include 'COMMON.DERIV'
1570 include 'COMMON.NAMES'
1571 include 'COMMON.INTERACT'
1572 include 'COMMON.IOUNITS'
1573 include 'COMMON.CALC'
1574 common /srutu/ icall
1577 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
1580 c if (icall.eq.0) lprn=.true.
1582 do i=iatsc_s,iatsc_e
1583 itypi=iabs(itype(i))
1584 if (itypi.eq.ntyp1) cycle
1585 itypi1=iabs(itype(i+1))
1589 dxi=dc_norm(1,nres+i)
1590 dyi=dc_norm(2,nres+i)
1591 dzi=dc_norm(3,nres+i)
1592 c dsci_inv=dsc_inv(itypi)
1593 dsci_inv=vbld_inv(i+nres)
1595 C Calculate SC interaction energy.
1597 do iint=1,nint_gr(i)
1598 do j=istart(i,iint),iend(i,iint)
1600 itypj=iabs(itype(j))
1601 if (itypj.eq.ntyp1) cycle
1602 c dscj_inv=dsc_inv(itypj)
1603 dscj_inv=vbld_inv(j+nres)
1604 sig0ij=sigma(itypi,itypj)
1605 r0ij=r0(itypi,itypj)
1606 chi1=chi(itypi,itypj)
1607 chi2=chi(itypj,itypi)
1614 alf12=0.5D0*(alf1+alf2)
1615 C For diagnostics only!!!
1628 dxj=dc_norm(1,nres+j)
1629 dyj=dc_norm(2,nres+j)
1630 dzj=dc_norm(3,nres+j)
1631 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1633 C Calculate angle-dependent terms of energy and contributions to their
1637 sig=sig0ij*dsqrt(sigsq)
1638 rij_shift=1.0D0/rij-sig+r0ij
1639 C I hate to put IF's in the loops, but here don't have another choice!!!!
1640 if (rij_shift.le.0.0D0) then
1645 c---------------------------------------------------------------
1646 rij_shift=1.0D0/rij_shift
1647 fac=rij_shift**expon
1648 e1=fac*fac*aa(itypi,itypj)
1649 e2=fac*bb(itypi,itypj)
1650 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1651 eps2der=evdwij*eps3rt
1652 eps3der=evdwij*eps2rt
1653 fac_augm=rrij**expon
1654 e_augm=augm(itypi,itypj)*fac_augm
1655 evdwij=evdwij*eps2rt*eps3rt
1656 evdw=evdw+evdwij+e_augm
1658 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1659 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1660 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1661 & restyp(itypi),i,restyp(itypj),j,
1662 & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1663 & chi1,chi2,chip1,chip2,
1664 & eps1,eps2rt**2,eps3rt**2,
1665 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1668 C Calculate gradient components.
1669 e1=e1*eps1*eps2rt**2*eps3rt**2
1670 fac=-expon*(e1+evdwij)*rij_shift
1672 fac=rij*fac-2*expon*rrij*e_augm
1673 C Calculate the radial part of the gradient
1677 C Calculate angular part of the gradient.
1683 C-----------------------------------------------------------------------------
1684 subroutine sc_angular
1685 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1686 C om12. Called by ebp, egb, and egbv.
1688 include 'COMMON.CALC'
1689 include 'COMMON.IOUNITS'
1693 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1694 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1695 om12=dxi*dxj+dyi*dyj+dzi*dzj
1697 C Calculate eps1(om12) and its derivative in om12
1698 faceps1=1.0D0-om12*chiom12
1699 faceps1_inv=1.0D0/faceps1
1700 eps1=dsqrt(faceps1_inv)
1701 C Following variable is eps1*deps1/dom12
1702 eps1_om12=faceps1_inv*chiom12
1707 c write (iout,*) "om12",om12," eps1",eps1
1708 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1713 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1714 sigsq=1.0D0-facsig*faceps1_inv
1715 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1716 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1717 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1723 c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1724 c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1726 C Calculate eps2 and its derivatives in om1, om2, and om12.
1729 chipom12=chip12*om12
1730 facp=1.0D0-om12*chipom12
1732 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1733 c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1734 c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1735 C Following variable is the square root of eps2
1736 eps2rt=1.0D0-facp1*facp_inv
1737 C Following three variables are the derivatives of the square root of eps
1738 C in om1, om2, and om12.
1739 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1740 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1741 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1742 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1743 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1744 c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1745 c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1746 c & " eps2rt_om12",eps2rt_om12
1747 C Calculate whole angle-dependent part of epsilon and contributions
1748 C to its derivatives
1751 C----------------------------------------------------------------------------
1753 implicit real*8 (a-h,o-z)
1754 include 'DIMENSIONS'
1755 include 'COMMON.CHAIN'
1756 include 'COMMON.DERIV'
1757 include 'COMMON.CALC'
1758 include 'COMMON.IOUNITS'
1759 double precision dcosom1(3),dcosom2(3)
1760 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1761 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1762 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1763 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1767 c eom12=evdwij*eps1_om12
1769 c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
1770 c & " sigder",sigder
1771 c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
1772 c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
1774 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1775 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1778 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1780 c write (iout,*) "gg",(gg(k),k=1,3)
1782 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1783 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1784 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1785 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1786 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1787 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1788 c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1789 c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1790 c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1791 c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1794 C Calculate the components of the gradient in DC and X
1798 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1802 gvdwc(l,i)=gvdwc(l,i)-gg(l)
1803 gvdwc(l,j)=gvdwc(l,j)+gg(l)
1807 C-----------------------------------------------------------------------
1808 subroutine e_softsphere(evdw)
1810 C This subroutine calculates the interaction energy of nonbonded side chains
1811 C assuming the LJ potential of interaction.
1813 implicit real*8 (a-h,o-z)
1814 include 'DIMENSIONS'
1815 parameter (accur=1.0d-10)
1816 include 'COMMON.GEO'
1817 include 'COMMON.VAR'
1818 include 'COMMON.LOCAL'
1819 include 'COMMON.CHAIN'
1820 include 'COMMON.DERIV'
1821 include 'COMMON.INTERACT'
1822 include 'COMMON.TORSION'
1823 include 'COMMON.SBRIDGE'
1824 include 'COMMON.NAMES'
1825 include 'COMMON.IOUNITS'
1826 include 'COMMON.CONTACTS'
1828 cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
1830 do i=iatsc_s,iatsc_e
1831 itypi=iabs(itype(i))
1832 if (itypi.eq.ntyp1) cycle
1833 itypi1=iabs(itype(i+1))
1838 C Calculate SC interaction energy.
1840 do iint=1,nint_gr(i)
1841 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
1842 cd & 'iend=',iend(i,iint)
1843 do j=istart(i,iint),iend(i,iint)
1844 itypj=iabs(itype(j))
1845 if (itypj.eq.ntyp1) cycle
1849 rij=xj*xj+yj*yj+zj*zj
1850 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
1851 r0ij=r0(itypi,itypj)
1853 c print *,i,j,r0ij,dsqrt(rij)
1854 if (rij.lt.r0ijsq) then
1855 evdwij=0.25d0*(rij-r0ijsq)**2
1863 C Calculate the components of the gradient in DC and X
1869 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1870 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1871 gvdwc(k,i)=gvdwc(k,i)-gg(k)
1872 gvdwc(k,j)=gvdwc(k,j)+gg(k)
1876 cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
1884 C--------------------------------------------------------------------------
1885 subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
1888 C Soft-sphere potential of p-p interaction
1890 implicit real*8 (a-h,o-z)
1891 include 'DIMENSIONS'
1892 include 'COMMON.CONTROL'
1893 include 'COMMON.IOUNITS'
1894 include 'COMMON.GEO'
1895 include 'COMMON.VAR'
1896 include 'COMMON.LOCAL'
1897 include 'COMMON.CHAIN'
1898 include 'COMMON.DERIV'
1899 include 'COMMON.INTERACT'
1900 include 'COMMON.CONTACTS'
1901 include 'COMMON.TORSION'
1902 include 'COMMON.VECTORS'
1903 include 'COMMON.FFIELD'
1905 cd write(iout,*) 'In EELEC_soft_sphere'
1912 do i=iatel_s,iatel_e
1913 if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
1917 xmedi=c(1,i)+0.5d0*dxi
1918 ymedi=c(2,i)+0.5d0*dyi
1919 zmedi=c(3,i)+0.5d0*dzi
1921 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
1922 do j=ielstart(i),ielend(i)
1923 if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
1927 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
1928 r0ij=rpp(iteli,itelj)
1933 xj=c(1,j)+0.5D0*dxj-xmedi
1934 yj=c(2,j)+0.5D0*dyj-ymedi
1935 zj=c(3,j)+0.5D0*dzj-zmedi
1936 rij=xj*xj+yj*yj+zj*zj
1937 if (rij.lt.r0ijsq) then
1938 evdw1ij=0.25d0*(rij-r0ijsq)**2
1946 C Calculate contributions to the Cartesian gradient.
1952 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
1953 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
1956 * Loop over residues i+1 thru j-1.
1960 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
1965 cgrad do i=nnt,nct-1
1967 cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
1969 cgrad do j=i+1,nct-1
1971 cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
1977 c------------------------------------------------------------------------------
1978 subroutine vec_and_deriv
1979 implicit real*8 (a-h,o-z)
1980 include 'DIMENSIONS'
1984 include 'COMMON.IOUNITS'
1985 include 'COMMON.GEO'
1986 include 'COMMON.VAR'
1987 include 'COMMON.LOCAL'
1988 include 'COMMON.CHAIN'
1989 include 'COMMON.VECTORS'
1990 include 'COMMON.SETUP'
1991 include 'COMMON.TIME1'
1992 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
1993 C Compute the local reference systems. For reference system (i), the
1994 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1995 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1997 do i=ivec_start,ivec_end
2001 if (i.eq.nres-1) then
2002 C Case of the last full residue
2003 C Compute the Z-axis
2004 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
2005 costh=dcos(pi-theta(nres))
2006 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2010 C Compute the derivatives of uz
2012 uzder(2,1,1)=-dc_norm(3,i-1)
2013 uzder(3,1,1)= dc_norm(2,i-1)
2014 uzder(1,2,1)= dc_norm(3,i-1)
2016 uzder(3,2,1)=-dc_norm(1,i-1)
2017 uzder(1,3,1)=-dc_norm(2,i-1)
2018 uzder(2,3,1)= dc_norm(1,i-1)
2021 uzder(2,1,2)= dc_norm(3,i)
2022 uzder(3,1,2)=-dc_norm(2,i)
2023 uzder(1,2,2)=-dc_norm(3,i)
2025 uzder(3,2,2)= dc_norm(1,i)
2026 uzder(1,3,2)= dc_norm(2,i)
2027 uzder(2,3,2)=-dc_norm(1,i)
2029 C Compute the Y-axis
2032 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
2034 C Compute the derivatives of uy
2037 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
2038 & -dc_norm(k,i)*dc_norm(j,i-1)
2039 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2041 uyder(j,j,1)=uyder(j,j,1)-costh
2042 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2047 uygrad(l,k,j,i)=uyder(l,k,j)
2048 uzgrad(l,k,j,i)=uzder(l,k,j)
2052 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2053 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2054 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2055 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2058 C Compute the Z-axis
2059 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
2060 costh=dcos(pi-theta(i+2))
2061 fac=1.0d0/dsqrt(1.0d0-costh*costh)
2065 C Compute the derivatives of uz
2067 uzder(2,1,1)=-dc_norm(3,i+1)
2068 uzder(3,1,1)= dc_norm(2,i+1)
2069 uzder(1,2,1)= dc_norm(3,i+1)
2071 uzder(3,2,1)=-dc_norm(1,i+1)
2072 uzder(1,3,1)=-dc_norm(2,i+1)
2073 uzder(2,3,1)= dc_norm(1,i+1)
2076 uzder(2,1,2)= dc_norm(3,i)
2077 uzder(3,1,2)=-dc_norm(2,i)
2078 uzder(1,2,2)=-dc_norm(3,i)
2080 uzder(3,2,2)= dc_norm(1,i)
2081 uzder(1,3,2)= dc_norm(2,i)
2082 uzder(2,3,2)=-dc_norm(1,i)
2084 C Compute the Y-axis
2087 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
2089 C Compute the derivatives of uy
2092 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
2093 & -dc_norm(k,i)*dc_norm(j,i+1)
2094 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
2096 uyder(j,j,1)=uyder(j,j,1)-costh
2097 uyder(j,j,2)=1.0d0+uyder(j,j,2)
2102 uygrad(l,k,j,i)=uyder(l,k,j)
2103 uzgrad(l,k,j,i)=uzder(l,k,j)
2107 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
2108 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
2109 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
2110 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
2114 vbld_inv_temp(1)=vbld_inv(i+1)
2115 if (i.lt.nres-1) then
2116 vbld_inv_temp(2)=vbld_inv(i+2)
2118 vbld_inv_temp(2)=vbld_inv(i)
2123 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
2124 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
2129 #if defined(PARVEC) && defined(MPI)
2130 if (nfgtasks1.gt.1) then
2132 c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
2133 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
2134 c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
2135 call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
2136 & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2138 call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
2139 & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
2141 call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
2142 & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
2143 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2144 call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
2145 & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
2146 & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
2147 time_gather=time_gather+MPI_Wtime()-time00
2149 c if (fg_rank.eq.0) then
2150 c write (iout,*) "Arrays UY and UZ"
2152 c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
2159 C-----------------------------------------------------------------------------
2160 subroutine check_vecgrad
2161 implicit real*8 (a-h,o-z)
2162 include 'DIMENSIONS'
2163 include 'COMMON.IOUNITS'
2164 include 'COMMON.GEO'
2165 include 'COMMON.VAR'
2166 include 'COMMON.LOCAL'
2167 include 'COMMON.CHAIN'
2168 include 'COMMON.VECTORS'
2169 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
2170 dimension uyt(3,maxres),uzt(3,maxres)
2171 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
2172 double precision delta /1.0d-7/
2175 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
2176 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
2177 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
2178 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
2179 cd & (dc_norm(if90,i),if90=1,3)
2180 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
2181 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
2182 cd write(iout,'(a)')
2188 uygradt(l,k,j,i)=uygrad(l,k,j,i)
2189 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
2202 cd write (iout,*) 'i=',i
2204 erij(k)=dc_norm(k,i)
2208 dc_norm(k,i)=erij(k)
2210 dc_norm(j,i)=dc_norm(j,i)+delta
2211 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
2213 c dc_norm(k,i)=dc_norm(k,i)/fac
2215 c write (iout,*) (dc_norm(k,i),k=1,3)
2216 c write (iout,*) (erij(k),k=1,3)
2219 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
2220 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
2221 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
2222 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
2224 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2225 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
2226 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
2229 dc_norm(k,i)=erij(k)
2232 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2233 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
2234 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
2235 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
2236 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
2237 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
2238 cd write (iout,'(a)')
2243 C--------------------------------------------------------------------------
2244 subroutine set_matrices
2245 implicit real*8 (a-h,o-z)
2246 include 'DIMENSIONS'
2249 include "COMMON.SETUP"
2251 integer status(MPI_STATUS_SIZE)
2253 include 'COMMON.IOUNITS'
2254 include 'COMMON.GEO'
2255 include 'COMMON.VAR'
2256 include 'COMMON.LOCAL'
2257 include 'COMMON.CHAIN'
2258 include 'COMMON.DERIV'
2259 include 'COMMON.INTERACT'
2260 include 'COMMON.CONTACTS'
2261 include 'COMMON.TORSION'
2262 include 'COMMON.VECTORS'
2263 include 'COMMON.FFIELD'
2264 double precision auxvec(2),auxmat(2,2)
2266 C Compute the virtual-bond-torsional-angle dependent quantities needed
2267 C to calculate the el-loc multibody terms of various order.
2269 c write(iout,*) 'nphi=',nphi,nres
2271 do i=ivec_start+2,ivec_end+2
2276 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2277 iti = itortyp(itype(i-2))
2281 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2282 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2283 iti1 = itortyp(itype(i-1))
2288 b1(1,i-2)=bnew1(1,1,iti)*dsin(theta(i-1)/2.0)
2289 & +bnew1(2,1,iti)*dsin(theta(i-1))
2290 & +bnew1(3,1,iti)*dcos(theta(i-1)/2.0)
2291 gtb1(1,i-2)=bnew1(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0
2292 & +bnew1(2,1,iti)*dcos(theta(i-1))
2293 & -bnew1(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0
2294 c & +bnew1(3,1,iti)*sin(alpha(i))*cos(beta(i))
2295 c &*(cos(theta(i)/2.0)
2296 b2(1,i-2)=bnew2(1,1,iti)*dsin(theta(i-1)/2.0)
2297 & +bnew2(2,1,iti)*dsin(theta(i-1))
2298 & +bnew2(3,1,iti)*dcos(theta(i-1)/2.0)
2299 c & +bnew2(3,1,iti)*sin(alpha(i))*cos(beta(i))
2300 c &*(cos(theta(i)/2.0)
2301 gtb2(1,i-2)=bnew2(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0
2302 & +bnew2(2,1,iti)*dcos(theta(i-1))
2303 & -bnew2(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0
2304 c if (ggb1(1,i).eq.0.0d0) then
2305 c write(iout,*) 'i=',i,ggb1(1,i),
2306 c &bnew1(1,1,iti)*cos(theta(i)/2.0)/2.0,
2307 c &bnew1(2,1,iti)*cos(theta(i)),
2308 c &bnew1(3,1,iti)*sin(theta(i)/2.0)/2.0
2310 b1(2,i-2)=bnew1(1,2,iti)
2312 b2(2,i-2)=bnew2(1,2,iti)
2314 EE(1,1,i-2)=eenew(1,iti)*dcos(theta(i-1))
2315 EE(1,2,i-2)=eeold(1,2,iti)
2316 EE(2,1,i-2)=eeold(2,1,iti)
2317 EE(2,2,i-2)=eeold(2,2,iti)
2318 gtEE(1,1,i-2)=-eenew(1,iti)*dsin(theta(i-1))
2323 c EE(1,2,iti)=0.5d0*eenew(1,iti)
2324 c EE(2,1,iti)=0.5d0*eenew(1,iti)
2325 c b1(2,iti)=bnew1(1,2,iti)*sin(alpha(i))*sin(beta(i))
2326 c b2(2,iti)=bnew2(1,2,iti)*sin(alpha(i))*sin(beta(i))
2327 b1tilde(1,i-2)=b1(1,i-2)
2328 b1tilde(2,i-2)=-b1(2,i-2)
2329 b2tilde(1,i-2)=b2(1,i-2)
2330 b2tilde(2,i-2)=-b2(2,i-2)
2331 c write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
2332 c write(iout,*) 'b1=',b1(1,i-2)
2333 c write (iout,*) 'theta=', theta(i-1)
2336 do i=ivec_start+2,ivec_end+2
2341 if (i .lt. nres+1) then
2378 if (i .gt. 3 .and. i .lt. nres+1) then
2379 obrot_der(1,i-2)=-sin1
2380 obrot_der(2,i-2)= cos1
2381 Ugder(1,1,i-2)= sin1
2382 Ugder(1,2,i-2)=-cos1
2383 Ugder(2,1,i-2)=-cos1
2384 Ugder(2,2,i-2)=-sin1
2387 obrot2_der(1,i-2)=-dwasin2
2388 obrot2_der(2,i-2)= dwacos2
2389 Ug2der(1,1,i-2)= dwasin2
2390 Ug2der(1,2,i-2)=-dwacos2
2391 Ug2der(2,1,i-2)=-dwacos2
2392 Ug2der(2,2,i-2)=-dwasin2
2394 obrot_der(1,i-2)=0.0d0
2395 obrot_der(2,i-2)=0.0d0
2396 Ugder(1,1,i-2)=0.0d0
2397 Ugder(1,2,i-2)=0.0d0
2398 Ugder(2,1,i-2)=0.0d0
2399 Ugder(2,2,i-2)=0.0d0
2400 obrot2_der(1,i-2)=0.0d0
2401 obrot2_der(2,i-2)=0.0d0
2402 Ug2der(1,1,i-2)=0.0d0
2403 Ug2der(1,2,i-2)=0.0d0
2404 Ug2der(2,1,i-2)=0.0d0
2405 Ug2der(2,2,i-2)=0.0d0
2407 c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
2408 if (i.gt. nnt+2 .and. i.lt.nct+2) then
2409 iti = itortyp(itype(i-2))
2413 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2414 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2415 iti1 = itortyp(itype(i-1))
2419 cd write (iout,*) '*******i',i,' iti1',iti
2420 cd write (iout,*) 'b1',b1(:,iti)
2421 cd write (iout,*) 'b2',b2(:,iti)
2422 cd write (iout,*) 'Ug',Ug(:,:,i-2)
2423 c if (i .gt. iatel_s+2) then
2424 if (i .gt. nnt+2) then
2425 call matvec2(Ug(1,1,i-2),b2(1,i-2),Ub2(1,i-2))
2427 call matvec2(Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2))
2428 c write (iout,*) Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2),"chuj"
2430 c write(iout,*) "co jest kurwa", iti, EE(1,1,iti),EE(2,1,iti),
2431 c & EE(1,2,iti),EE(2,2,iti)
2432 call matmat2(EE(1,1,i-2),Ug(1,1,i-2),EUg(1,1,i-2))
2433 call matmat2(gtEE(1,1,i-2),Ug(1,1,i-2),gtEUg(1,1,i-2))
2434 c write(iout,*) "Macierz EUG",
2435 c & eug(1,1,i-2),eug(1,2,i-2),eug(2,1,i-2),
2437 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2439 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
2440 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
2441 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
2442 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
2443 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
2454 DtUg2(l,k,i-2)=0.0d0
2458 call matvec2(Ugder(1,1,i-2),b2(1,i-2),Ub2der(1,i-2))
2459 call matmat2(EE(1,1,i-2),Ugder(1,1,i-2),EUgder(1,1,i-2))
2461 muder(k,i-2)=Ub2der(k,i-2)
2463 c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
2464 if (i.gt. nnt+1 .and. i.lt.nct+1) then
2465 if (itype(i-1).le.ntyp) then
2466 iti1 = itortyp(itype(i-1))
2474 mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
2476 c write (iout,*) 'mu ',mu(:,i-2),i-2
2477 cd write (iout,*) 'mu1',mu1(:,i-2)
2478 cd write (iout,*) 'mu2',mu2(:,i-2)
2479 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2481 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
2482 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
2483 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
2484 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
2485 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
2486 C Vectors and matrices dependent on a single virtual-bond dihedral.
2487 call matvec2(DD(1,1,iti),b1tilde(1,i-1),auxvec(1))
2488 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
2489 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
2490 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
2491 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
2492 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
2493 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
2494 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
2495 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
2498 C Matrices dependent on two consecutive virtual-bond dihedrals.
2499 C The order of matrices is from left to right.
2500 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
2502 c do i=max0(ivec_start,2),ivec_end
2504 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
2505 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
2506 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
2507 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
2508 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
2509 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
2510 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
2511 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
2514 #if defined(MPI) && defined(PARMAT)
2516 c if (fg_rank.eq.0) then
2517 write (iout,*) "Arrays UG and UGDER before GATHER"
2519 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2520 & ((ug(l,k,i),l=1,2),k=1,2),
2521 & ((ugder(l,k,i),l=1,2),k=1,2)
2523 write (iout,*) "Arrays UG2 and UG2DER"
2525 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2526 & ((ug2(l,k,i),l=1,2),k=1,2),
2527 & ((ug2der(l,k,i),l=1,2),k=1,2)
2529 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2531 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2532 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2533 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2535 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2537 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2538 & costab(i),sintab(i),costab2(i),sintab2(i)
2540 write (iout,*) "Array MUDER"
2542 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2546 if (nfgtasks.gt.1) then
2548 c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
2549 c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
2550 c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
2552 call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
2553 & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2555 call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
2556 & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2558 call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
2559 & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2561 call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
2562 & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2564 call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
2565 & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2567 call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
2568 & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2570 call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
2571 & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
2572 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2573 call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
2574 & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
2575 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2576 call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
2577 & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
2578 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2579 call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
2580 & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
2581 & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
2582 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2584 call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
2585 & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2587 call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
2588 & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2590 call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
2591 & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2593 call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
2594 & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2596 call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
2597 & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2599 call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
2600 & ivec_count(fg_rank1),
2601 & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2603 call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
2604 & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2606 call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
2607 & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
2609 call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
2610 & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2612 call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
2613 & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2615 call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
2616 & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2618 call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
2619 & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2621 call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
2622 & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2624 call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
2625 & ivec_count(fg_rank1),
2626 & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2628 call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
2629 & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2631 call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
2632 & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2634 call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
2635 & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2637 call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
2638 & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2640 call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
2641 & ivec_count(fg_rank1),
2642 & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2644 call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
2645 & ivec_count(fg_rank1),
2646 & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
2648 call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
2649 & ivec_count(fg_rank1),
2650 & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2651 & MPI_MAT2,FG_COMM1,IERR)
2652 call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
2653 & ivec_count(fg_rank1),
2654 & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
2655 & MPI_MAT2,FG_COMM1,IERR)
2658 c Passes matrix info through the ring
2661 if (irecv.lt.0) irecv=nfgtasks1-1
2664 if (inext.ge.nfgtasks1) inext=0
2666 c write (iout,*) "isend",isend," irecv",irecv
2668 lensend=lentyp(isend)
2669 lenrecv=lentyp(irecv)
2670 c write (iout,*) "lensend",lensend," lenrecv",lenrecv
2671 c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
2672 c & MPI_ROTAT1(lensend),inext,2200+isend,
2673 c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
2674 c & iprev,2200+irecv,FG_COMM,status,IERR)
2675 c write (iout,*) "Gather ROTAT1"
2677 c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
2678 c & MPI_ROTAT2(lensend),inext,3300+isend,
2679 c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2680 c & iprev,3300+irecv,FG_COMM,status,IERR)
2681 c write (iout,*) "Gather ROTAT2"
2683 call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
2684 & MPI_ROTAT_OLD(lensend),inext,4400+isend,
2685 & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
2686 & iprev,4400+irecv,FG_COMM,status,IERR)
2687 c write (iout,*) "Gather ROTAT_OLD"
2689 call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
2690 & MPI_PRECOMP11(lensend),inext,5500+isend,
2691 & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
2692 & iprev,5500+irecv,FG_COMM,status,IERR)
2693 c write (iout,*) "Gather PRECOMP11"
2695 call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
2696 & MPI_PRECOMP12(lensend),inext,6600+isend,
2697 & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
2698 & iprev,6600+irecv,FG_COMM,status,IERR)
2699 c write (iout,*) "Gather PRECOMP12"
2701 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
2703 call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
2704 & MPI_ROTAT2(lensend),inext,7700+isend,
2705 & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
2706 & iprev,7700+irecv,FG_COMM,status,IERR)
2707 c write (iout,*) "Gather PRECOMP21"
2709 call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
2710 & MPI_PRECOMP22(lensend),inext,8800+isend,
2711 & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
2712 & iprev,8800+irecv,FG_COMM,status,IERR)
2713 c write (iout,*) "Gather PRECOMP22"
2715 call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
2716 & MPI_PRECOMP23(lensend),inext,9900+isend,
2717 & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
2718 & MPI_PRECOMP23(lenrecv),
2719 & iprev,9900+irecv,FG_COMM,status,IERR)
2720 c write (iout,*) "Gather PRECOMP23"
2725 if (irecv.lt.0) irecv=nfgtasks1-1
2728 time_gather=time_gather+MPI_Wtime()-time00
2731 c if (fg_rank.eq.0) then
2732 write (iout,*) "Arrays UG and UGDER"
2734 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2735 & ((ug(l,k,i),l=1,2),k=1,2),
2736 & ((ugder(l,k,i),l=1,2),k=1,2)
2738 write (iout,*) "Arrays UG2 and UG2DER"
2740 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2741 & ((ug2(l,k,i),l=1,2),k=1,2),
2742 & ((ug2der(l,k,i),l=1,2),k=1,2)
2744 write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
2746 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2747 & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
2748 & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
2750 write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
2752 write (iout,'(i5,4f10.5,5x,4f10.5)') i,
2753 & costab(i),sintab(i),costab2(i),sintab2(i)
2755 write (iout,*) "Array MUDER"
2757 write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
2763 cd iti = itortyp(itype(i))
2766 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
2767 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
2772 C--------------------------------------------------------------------------
2773 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
2775 C This subroutine calculates the average interaction energy and its gradient
2776 C in the virtual-bond vectors between non-adjacent peptide groups, based on
2777 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
2778 C The potential depends both on the distance of peptide-group centers and on
2779 C the orientation of the CA-CA virtual bonds.
2781 implicit real*8 (a-h,o-z)
2785 include 'DIMENSIONS'
2786 include 'COMMON.CONTROL'
2787 include 'COMMON.SETUP'
2788 include 'COMMON.IOUNITS'
2789 include 'COMMON.GEO'
2790 include 'COMMON.VAR'
2791 include 'COMMON.LOCAL'
2792 include 'COMMON.CHAIN'
2793 include 'COMMON.DERIV'
2794 include 'COMMON.INTERACT'
2795 include 'COMMON.CONTACTS'
2796 include 'COMMON.TORSION'
2797 include 'COMMON.VECTORS'
2798 include 'COMMON.FFIELD'
2799 include 'COMMON.TIME1'
2800 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2801 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2802 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2803 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),gmuij(4)
2804 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2805 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2807 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2809 double precision scal_el /1.0d0/
2811 double precision scal_el /0.5d0/
2814 C 13-go grudnia roku pamietnego...
2815 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2816 & 0.0d0,1.0d0,0.0d0,
2817 & 0.0d0,0.0d0,1.0d0/
2818 cd write(iout,*) 'In EELEC'
2820 cd write(iout,*) 'Type',i
2821 cd write(iout,*) 'B1',B1(:,i)
2822 cd write(iout,*) 'B2',B2(:,i)
2823 cd write(iout,*) 'CC',CC(:,:,i)
2824 cd write(iout,*) 'DD',DD(:,:,i)
2825 cd write(iout,*) 'EE',EE(:,:,i)
2827 cd call check_vecgrad
2829 if (icheckgrad.eq.1) then
2831 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
2833 dc_norm(k,i)=dc(k,i)*fac
2835 c write (iout,*) 'i',i,' fac',fac
2838 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2839 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
2840 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
2841 c call vec_and_deriv
2847 time_mat=time_mat+MPI_Wtime()-time01
2851 cd write (iout,*) 'i=',i
2853 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
2856 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
2857 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
2870 cd print '(a)','Enter EELEC'
2871 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
2873 gel_loc_loc(i)=0.0d0
2878 c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
2880 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
2882 do i=iturn3_start,iturn3_end
2883 if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
2884 & .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
2888 dx_normi=dc_norm(1,i)
2889 dy_normi=dc_norm(2,i)
2890 dz_normi=dc_norm(3,i)
2891 xmedi=c(1,i)+0.5d0*dxi
2892 ymedi=c(2,i)+0.5d0*dyi
2893 zmedi=c(3,i)+0.5d0*dzi
2895 call eelecij(i,i+2,ees,evdw1,eel_loc)
2896 if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
2897 num_cont_hb(i)=num_conti
2899 do i=iturn4_start,iturn4_end
2900 if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
2901 & .or. itype(i+3).eq.ntyp1
2902 & .or. itype(i+4).eq.ntyp1) cycle
2906 dx_normi=dc_norm(1,i)
2907 dy_normi=dc_norm(2,i)
2908 dz_normi=dc_norm(3,i)
2909 xmedi=c(1,i)+0.5d0*dxi
2910 ymedi=c(2,i)+0.5d0*dyi
2911 zmedi=c(3,i)+0.5d0*dzi
2912 num_conti=num_cont_hb(i)
2913 c write(iout,*) "JESTEM W PETLI"
2914 call eelecij(i,i+3,ees,evdw1,eel_loc)
2915 if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
2916 & call eturn4(i,eello_turn4)
2917 num_cont_hb(i)=num_conti
2920 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
2922 do i=iatel_s,iatel_e
2924 if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
2928 dx_normi=dc_norm(1,i)
2929 dy_normi=dc_norm(2,i)
2930 dz_normi=dc_norm(3,i)
2931 xmedi=c(1,i)+0.5d0*dxi
2932 ymedi=c(2,i)+0.5d0*dyi
2933 zmedi=c(3,i)+0.5d0*dzi
2934 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
2935 num_conti=num_cont_hb(i)
2936 do j=ielstart(i),ielend(i)
2938 c write (iout,*) 'tu wchodze',i,j,itype(i),itype(j)
2939 if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1) cycle
2940 call eelecij(i,j,ees,evdw1,eel_loc)
2942 num_cont_hb(i)=num_conti
2944 c write (iout,*) "Number of loop steps in EELEC:",ind
2946 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
2947 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
2949 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
2950 ccc eel_loc=eel_loc+eello_turn3
2951 cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
2954 C-------------------------------------------------------------------------------
2955 subroutine eelecij(i,j,ees,evdw1,eel_loc)
2956 implicit real*8 (a-h,o-z)
2957 include 'DIMENSIONS'
2961 include 'COMMON.CONTROL'
2962 include 'COMMON.IOUNITS'
2963 include 'COMMON.GEO'
2964 include 'COMMON.VAR'
2965 include 'COMMON.LOCAL'
2966 include 'COMMON.CHAIN'
2967 include 'COMMON.DERIV'
2968 include 'COMMON.INTERACT'
2969 include 'COMMON.CONTACTS'
2970 include 'COMMON.TORSION'
2971 include 'COMMON.VECTORS'
2972 include 'COMMON.FFIELD'
2973 include 'COMMON.TIME1'
2974 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
2975 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
2976 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
2977 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),gmuij1(4),gmuji1(4),
2978 & gmuij2(4),gmuji2(4)
2979 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
2980 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
2982 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
2984 double precision scal_el /1.0d0/
2986 double precision scal_el /0.5d0/
2989 C 13-go grudnia roku pamietnego...
2990 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
2991 & 0.0d0,1.0d0,0.0d0,
2992 & 0.0d0,0.0d0,1.0d0/
2993 c time00=MPI_Wtime()
2994 cd write (iout,*) "eelecij",i,j
2998 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
2999 aaa=app(iteli,itelj)
3000 bbb=bpp(iteli,itelj)
3001 ael6i=ael6(iteli,itelj)
3002 ael3i=ael3(iteli,itelj)
3006 dx_normj=dc_norm(1,j)
3007 dy_normj=dc_norm(2,j)
3008 dz_normj=dc_norm(3,j)
3009 xj=c(1,j)+0.5D0*dxj-xmedi
3010 yj=c(2,j)+0.5D0*dyj-ymedi
3011 zj=c(3,j)+0.5D0*dzj-zmedi
3012 rij=xj*xj+yj*yj+zj*zj
3018 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
3019 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
3020 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
3021 fac=cosa-3.0D0*cosb*cosg
3023 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
3024 if (j.eq.i+2) ev1=scal_el*ev1
3029 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
3032 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
3033 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
3036 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
3037 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
3038 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
3039 cd & xmedi,ymedi,zmedi,xj,yj,zj
3041 if (energy_dec) then
3042 write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)')
3044 &,iteli,itelj,aaa,evdw1
3045 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
3049 C Calculate contributions to the Cartesian gradient.
3052 facvdw=-6*rrmij*(ev1+evdwij)
3053 facel=-3*rrmij*(el1+eesij)
3059 * Radial derivatives. First process both termini of the fragment (i,j)
3065 c ghalf=0.5D0*ggg(k)
3066 c gelc(k,i)=gelc(k,i)+ghalf
3067 c gelc(k,j)=gelc(k,j)+ghalf
3069 c 9/28/08 AL Gradient compotents will be summed only at the end
3071 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3072 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3075 * Loop over residues i+1 thru j-1.
3079 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3086 c ghalf=0.5D0*ggg(k)
3087 c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
3088 c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
3090 c 9/28/08 AL Gradient compotents will be summed only at the end
3092 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3093 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3096 * Loop over residues i+1 thru j-1.
3100 cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
3107 fac=-3*rrmij*(facvdw+facvdw+facel)
3112 * Radial derivatives. First process both termini of the fragment (i,j)
3118 c ghalf=0.5D0*ggg(k)
3119 c gelc(k,i)=gelc(k,i)+ghalf
3120 c gelc(k,j)=gelc(k,j)+ghalf
3122 c 9/28/08 AL Gradient compotents will be summed only at the end
3124 gelc_long(k,j)=gelc(k,j)+ggg(k)
3125 gelc_long(k,i)=gelc(k,i)-ggg(k)
3128 * Loop over residues i+1 thru j-1.
3132 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3135 c 9/28/08 AL Gradient compotents will be summed only at the end
3140 gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
3141 gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
3147 ecosa=2.0D0*fac3*fac1+fac4
3150 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
3151 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
3153 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3154 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3156 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
3157 cd & (dcosg(k),k=1,3)
3159 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
3162 c ghalf=0.5D0*ggg(k)
3163 c gelc(k,i)=gelc(k,i)+ghalf
3164 c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3165 c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3166 c gelc(k,j)=gelc(k,j)+ghalf
3167 c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3168 c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3172 cgrad gelc(l,k)=gelc(l,k)+ggg(l)
3177 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
3178 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3180 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
3181 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3182 gelc_long(k,j)=gelc_long(k,j)+ggg(k)
3183 gelc_long(k,i)=gelc_long(k,i)-ggg(k)
3185 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
3186 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
3187 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3189 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
3190 C energy of a peptide unit is assumed in the form of a second-order
3191 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
3192 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
3193 C are computed for EVERY pair of non-contiguous peptide groups.
3196 if (j.lt.nres-1) then
3208 muij(kkk)=mu(k,i)*mu(l,j)
3209 c write(iout,*) 'mumu=', mu(k,i),mu(l,j),i,j,k,l
3211 gmuij1(kkk)=gtb1(k,i+1)*mu(l,j)
3212 c write(iout,*) 'k=',k,i,gtb1(k,i+1),gtb1(k,i+1)*mu(l,j)
3213 gmuij2(kkk)=gUb2(k,i)*mu(l,j)
3214 gmuji1(kkk)=mu(k,i)*gtb1(l,j+1)
3215 c write(iout,*) 'l=',l,j,gtb1(l,j+1),gtb1(l,j+1)*mu(k,i)
3216 gmuji2(kkk)=mu(k,i)*gUb2(l,j)
3220 cd write (iout,*) 'EELEC: i',i,' j',j
3221 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
3222 cd write(iout,*) 'muij',muij
3223 ury=scalar(uy(1,i),erij)
3224 urz=scalar(uz(1,i),erij)
3225 vry=scalar(uy(1,j),erij)
3226 vrz=scalar(uz(1,j),erij)
3227 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
3228 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
3229 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
3230 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
3231 fac=dsqrt(-ael6i)*r3ij
3236 cd write (iout,'(4i5,4f10.5)')
3237 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
3238 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
3239 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
3240 cd & uy(:,j),uz(:,j)
3241 cd write (iout,'(4f10.5)')
3242 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
3243 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
3244 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
3245 cd write (iout,'(9f10.5/)')
3246 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
3247 C Derivatives of the elements of A in virtual-bond vectors
3248 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
3250 uryg(k,1)=scalar(erder(1,k),uy(1,i))
3251 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
3252 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
3253 urzg(k,1)=scalar(erder(1,k),uz(1,i))
3254 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
3255 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
3256 vryg(k,1)=scalar(erder(1,k),uy(1,j))
3257 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
3258 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
3259 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
3260 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
3261 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
3263 C Compute radial contributions to the gradient
3281 C Add the contributions coming from er
3284 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
3285 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
3286 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
3287 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
3290 C Derivatives in DC(i)
3291 cgrad ghalf1=0.5d0*agg(k,1)
3292 cgrad ghalf2=0.5d0*agg(k,2)
3293 cgrad ghalf3=0.5d0*agg(k,3)
3294 cgrad ghalf4=0.5d0*agg(k,4)
3295 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
3296 & -3.0d0*uryg(k,2)*vry)!+ghalf1
3297 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
3298 & -3.0d0*uryg(k,2)*vrz)!+ghalf2
3299 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
3300 & -3.0d0*urzg(k,2)*vry)!+ghalf3
3301 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
3302 & -3.0d0*urzg(k,2)*vrz)!+ghalf4
3303 C Derivatives in DC(i+1)
3304 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
3305 & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
3306 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
3307 & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
3308 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
3309 & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
3310 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
3311 & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
3312 C Derivatives in DC(j)
3313 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
3314 & -3.0d0*vryg(k,2)*ury)!+ghalf1
3315 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
3316 & -3.0d0*vrzg(k,2)*ury)!+ghalf2
3317 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
3318 & -3.0d0*vryg(k,2)*urz)!+ghalf3
3319 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
3320 & -3.0d0*vrzg(k,2)*urz)!+ghalf4
3321 C Derivatives in DC(j+1) or DC(nres-1)
3322 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
3323 & -3.0d0*vryg(k,3)*ury)
3324 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
3325 & -3.0d0*vrzg(k,3)*ury)
3326 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
3327 & -3.0d0*vryg(k,3)*urz)
3328 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
3329 & -3.0d0*vrzg(k,3)*urz)
3330 cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
3332 cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
3345 aggi(k,l)=-aggi(k,l)
3346 aggi1(k,l)=-aggi1(k,l)
3347 aggj(k,l)=-aggj(k,l)
3348 aggj1(k,l)=-aggj1(k,l)
3351 if (j.lt.nres-1) then
3357 aggi(k,l)=-aggi(k,l)
3358 aggi1(k,l)=-aggi1(k,l)
3359 aggj(k,l)=-aggj(k,l)
3360 aggj1(k,l)=-aggj1(k,l)
3371 aggi(k,l)=-aggi(k,l)
3372 aggi1(k,l)=-aggi1(k,l)
3373 aggj(k,l)=-aggj(k,l)
3374 aggj1(k,l)=-aggj1(k,l)
3379 IF (wel_loc.gt.0.0d0) THEN
3380 C Contribution to the local-electrostatic energy coming from the i-j pair
3381 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
3383 c write(iout,*) 'muije=',muij(1),muij(2),muij(3),muij(4)
3384 C Calculate patrial derivative for theta angle
3386 geel_loc_ij=a22*gmuij1(1)
3390 c write(iout,*) "derivative over thatai"
3391 c write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
3393 gloc(nphi+i,icg)=gloc(nphi+i,icg)+
3394 & geel_loc_ij*wel_loc
3395 c write(iout,*) "derivative over thatai-1"
3396 c write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3),
3403 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
3404 & geel_loc_ij*wel_loc
3405 c Derivative over j residue
3406 geel_loc_ji=a22*gmuji1(1)
3410 c write(iout,*) "derivative over thataj"
3411 c write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3),
3414 gloc(nphi+j,icg)=gloc(nphi+j,icg)+
3415 & geel_loc_ji*wel_loc
3421 c write(iout,*) "derivative over thataj-1"
3422 c write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3),
3424 gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+
3425 & geel_loc_ji*wel_loc
3427 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
3429 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3430 & 'eelloc',i,j,eel_loc_ij
3431 c write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
3433 eel_loc=eel_loc+eel_loc_ij
3434 C Partial derivatives in virtual-bond dihedral angles gamma
3436 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
3437 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
3438 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
3439 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
3440 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
3441 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
3442 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
3444 ggg(l)=agg(l,1)*muij(1)+
3445 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
3446 gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
3447 gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
3448 cgrad ghalf=0.5d0*ggg(l)
3449 cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
3450 cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
3454 cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
3457 C Remaining derivatives of eello
3459 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
3460 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
3461 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
3462 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
3463 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
3464 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
3465 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
3466 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
3469 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
3470 c if (j.gt.i+1 .and. num_conti.le.maxconts) then
3471 if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
3472 & .and. num_conti.le.maxconts) then
3473 c write (iout,*) i,j," entered corr"
3475 C Calculate the contact function. The ith column of the array JCONT will
3476 C contain the numbers of atoms that make contacts with the atom I (of numbers
3477 C greater than I). The arrays FACONT and GACONT will contain the values of
3478 C the contact function and its derivative.
3479 c r0ij=1.02D0*rpp(iteli,itelj)
3480 c r0ij=1.11D0*rpp(iteli,itelj)
3481 r0ij=2.20D0*rpp(iteli,itelj)
3482 c r0ij=1.55D0*rpp(iteli,itelj)
3483 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
3484 if (fcont.gt.0.0D0) then
3485 num_conti=num_conti+1
3486 if (num_conti.gt.maxconts) then
3487 write (iout,*) 'WARNING - max. # of contacts exceeded;',
3488 & ' will skip next contacts for this conf.'
3490 jcont_hb(num_conti,i)=j
3491 cd write (iout,*) "i",i," j",j," num_conti",num_conti,
3492 cd & " jcont_hb",jcont_hb(num_conti,i)
3493 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
3494 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
3495 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
3497 d_cont(num_conti,i)=rij
3498 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
3499 C --- Electrostatic-interaction matrix ---
3500 a_chuj(1,1,num_conti,i)=a22
3501 a_chuj(1,2,num_conti,i)=a23
3502 a_chuj(2,1,num_conti,i)=a32
3503 a_chuj(2,2,num_conti,i)=a33
3504 C --- Gradient of rij
3506 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
3513 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
3514 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
3515 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
3516 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
3517 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
3522 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
3523 C Calculate contact energies
3525 wij=cosa-3.0D0*cosb*cosg
3528 c fac3=dsqrt(-ael6i)/r0ij**3
3529 fac3=dsqrt(-ael6i)*r3ij
3530 c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
3531 ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
3532 if (ees0tmp.gt.0) then
3533 ees0pij=dsqrt(ees0tmp)
3537 c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
3538 ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
3539 if (ees0tmp.gt.0) then
3540 ees0mij=dsqrt(ees0tmp)
3545 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
3546 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
3547 C Diagnostics. Comment out or remove after debugging!
3548 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
3549 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
3550 c ees0m(num_conti,i)=0.0D0
3552 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
3553 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
3554 C Angular derivatives of the contact function
3555 ees0pij1=fac3/ees0pij
3556 ees0mij1=fac3/ees0mij
3557 fac3p=-3.0D0*fac3*rrmij
3558 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
3559 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
3561 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
3562 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
3563 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
3564 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
3565 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
3566 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
3567 ecosap=ecosa1+ecosa2
3568 ecosbp=ecosb1+ecosb2
3569 ecosgp=ecosg1+ecosg2
3570 ecosam=ecosa1-ecosa2
3571 ecosbm=ecosb1-ecosb2
3572 ecosgm=ecosg1-ecosg2
3581 facont_hb(num_conti,i)=fcont
3582 fprimcont=fprimcont/rij
3583 cd facont_hb(num_conti,i)=1.0D0
3584 C Following line is for diagnostics.
3587 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
3588 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
3591 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
3592 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
3594 gggp(1)=gggp(1)+ees0pijp*xj
3595 gggp(2)=gggp(2)+ees0pijp*yj
3596 gggp(3)=gggp(3)+ees0pijp*zj
3597 gggm(1)=gggm(1)+ees0mijp*xj
3598 gggm(2)=gggm(2)+ees0mijp*yj
3599 gggm(3)=gggm(3)+ees0mijp*zj
3600 C Derivatives due to the contact function
3601 gacont_hbr(1,num_conti,i)=fprimcont*xj
3602 gacont_hbr(2,num_conti,i)=fprimcont*yj
3603 gacont_hbr(3,num_conti,i)=fprimcont*zj
3606 c 10/24/08 cgrad and ! comments indicate the parts of the code removed
3607 c following the change of gradient-summation algorithm.
3609 cgrad ghalfp=0.5D0*gggp(k)
3610 cgrad ghalfm=0.5D0*gggm(k)
3611 gacontp_hb1(k,num_conti,i)=!ghalfp
3612 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
3613 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3614 gacontp_hb2(k,num_conti,i)=!ghalfp
3615 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
3616 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3617 gacontp_hb3(k,num_conti,i)=gggp(k)
3618 gacontm_hb1(k,num_conti,i)=!ghalfm
3619 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
3620 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
3621 gacontm_hb2(k,num_conti,i)=!ghalfm
3622 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
3623 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
3624 gacontm_hb3(k,num_conti,i)=gggm(k)
3626 C Diagnostics. Comment out or remove after debugging!
3628 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
3629 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
3630 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
3631 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
3632 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
3633 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
3636 endif ! num_conti.le.maxconts
3639 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
3642 ghalf=0.5d0*agg(l,k)
3643 aggi(l,k)=aggi(l,k)+ghalf
3644 aggi1(l,k)=aggi1(l,k)+agg(l,k)
3645 aggj(l,k)=aggj(l,k)+ghalf
3648 if (j.eq.nres-1 .and. i.lt.j-2) then
3651 aggj1(l,k)=aggj1(l,k)+agg(l,k)
3656 c t_eelecij=t_eelecij+MPI_Wtime()-time00
3659 C-----------------------------------------------------------------------------
3660 subroutine eturn3(i,eello_turn3)
3661 C Third- and fourth-order contributions from turns
3662 implicit real*8 (a-h,o-z)
3663 include 'DIMENSIONS'
3664 include 'COMMON.IOUNITS'
3665 include 'COMMON.GEO'
3666 include 'COMMON.VAR'
3667 include 'COMMON.LOCAL'
3668 include 'COMMON.CHAIN'
3669 include 'COMMON.DERIV'
3670 include 'COMMON.INTERACT'
3671 include 'COMMON.CONTACTS'
3672 include 'COMMON.TORSION'
3673 include 'COMMON.VECTORS'
3674 include 'COMMON.FFIELD'
3675 include 'COMMON.CONTROL'
3677 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3678 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3679 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2),gpizda1(2,2),
3680 & gpizda2(2,2),auxgmat1(2,2),auxgmatt1(2,2),
3681 & auxgmat2(2,2),auxgmatt2(2,2)
3682 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3683 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3684 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3685 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3688 c write (iout,*) "eturn3",i,j,j1,j2
3693 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3695 C Third-order contributions
3702 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3703 cd call checkint_turn3(i,a_temp,eello_turn3_num)
3704 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
3705 c auxalary matices for theta gradient
3706 c auxalary matrix for i+1 and constant i+2
3707 call matmat2(gtEUg(1,1,i+1),EUg(1,1,i+2),auxgmat1(1,1))
3708 c auxalary matrix for i+2 and constant i+1
3709 call matmat2(EUg(1,1,i+1),gtEUg(1,1,i+2),auxgmat2(1,1))
3710 call transpose2(auxmat(1,1),auxmat1(1,1))
3711 call transpose2(auxgmat1(1,1),auxgmatt1(1,1))
3712 call transpose2(auxgmat2(1,1),auxgmatt2(1,1))
3713 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3714 call matmat2(a_temp(1,1),auxgmatt1(1,1),gpizda1(1,1))
3715 call matmat2(a_temp(1,1),auxgmatt2(1,1),gpizda2(1,1))
3716 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
3717 C Derivatives in theta
3718 gloc(nphi+i,icg)=gloc(nphi+i,icg)
3719 & +0.5d0*(gpizda1(1,1)+gpizda1(2,2))*wturn3
3720 gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)
3721 & +0.5d0*(gpizda2(1,1)+gpizda2(2,2))*wturn3
3723 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3724 & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
3725 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
3726 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
3727 cd & ' eello_turn3_num',4*eello_turn3_num
3728 C Derivatives in gamma(i)
3729 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
3730 call transpose2(auxmat2(1,1),auxmat3(1,1))
3731 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3732 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
3733 C Derivatives in gamma(i+1)
3734 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
3735 call transpose2(auxmat2(1,1),auxmat3(1,1))
3736 call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
3737 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
3738 & +0.5d0*(pizda(1,1)+pizda(2,2))
3739 C Cartesian derivatives
3741 c ghalf1=0.5d0*agg(l,1)
3742 c ghalf2=0.5d0*agg(l,2)
3743 c ghalf3=0.5d0*agg(l,3)
3744 c ghalf4=0.5d0*agg(l,4)
3745 a_temp(1,1)=aggi(l,1)!+ghalf1
3746 a_temp(1,2)=aggi(l,2)!+ghalf2
3747 a_temp(2,1)=aggi(l,3)!+ghalf3
3748 a_temp(2,2)=aggi(l,4)!+ghalf4
3749 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3750 gcorr3_turn(l,i)=gcorr3_turn(l,i)
3751 & +0.5d0*(pizda(1,1)+pizda(2,2))
3752 a_temp(1,1)=aggi1(l,1)!+agg(l,1)
3753 a_temp(1,2)=aggi1(l,2)!+agg(l,2)
3754 a_temp(2,1)=aggi1(l,3)!+agg(l,3)
3755 a_temp(2,2)=aggi1(l,4)!+agg(l,4)
3756 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3757 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
3758 & +0.5d0*(pizda(1,1)+pizda(2,2))
3759 a_temp(1,1)=aggj(l,1)!+ghalf1
3760 a_temp(1,2)=aggj(l,2)!+ghalf2
3761 a_temp(2,1)=aggj(l,3)!+ghalf3
3762 a_temp(2,2)=aggj(l,4)!+ghalf4
3763 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3764 gcorr3_turn(l,j)=gcorr3_turn(l,j)
3765 & +0.5d0*(pizda(1,1)+pizda(2,2))
3766 a_temp(1,1)=aggj1(l,1)
3767 a_temp(1,2)=aggj1(l,2)
3768 a_temp(2,1)=aggj1(l,3)
3769 a_temp(2,2)=aggj1(l,4)
3770 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
3771 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
3772 & +0.5d0*(pizda(1,1)+pizda(2,2))
3776 C-------------------------------------------------------------------------------
3777 subroutine eturn4(i,eello_turn4)
3778 C Third- and fourth-order contributions from turns
3779 implicit real*8 (a-h,o-z)
3780 include 'DIMENSIONS'
3781 include 'COMMON.IOUNITS'
3782 include 'COMMON.GEO'
3783 include 'COMMON.VAR'
3784 include 'COMMON.LOCAL'
3785 include 'COMMON.CHAIN'
3786 include 'COMMON.DERIV'
3787 include 'COMMON.INTERACT'
3788 include 'COMMON.CONTACTS'
3789 include 'COMMON.TORSION'
3790 include 'COMMON.VECTORS'
3791 include 'COMMON.FFIELD'
3792 include 'COMMON.CONTROL'
3794 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
3795 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
3796 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2),auxgvec(2),
3797 & auxgEvec1(2),auxgEvec2(2),auxgEvec3(2),
3798 & gte1t(2,2),gte2t(2,2),gte3t(2,2),
3799 & gte1a(2,2),gtae3(2,2),gtae3e2(2,2), ae3gte2(2,2),
3800 & gtEpizda1(2,2),gtEpizda2(2,2),gtEpizda3(2,2)
3801 double precision agg(3,4),aggi(3,4),aggi1(3,4),
3802 & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
3803 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
3804 & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
3807 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3809 C Fourth-order contributions
3817 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
3818 cd call checkint_turn4(i,a_temp,eello_turn4_num)
3819 c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
3820 c write(iout,*)"WCHODZE W PROGRAM"
3825 iti1=itortyp(itype(i+1))
3826 iti2=itortyp(itype(i+2))
3827 iti3=itortyp(itype(i+3))
3828 c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
3829 call transpose2(EUg(1,1,i+1),e1t(1,1))
3830 call transpose2(Eug(1,1,i+2),e2t(1,1))
3831 call transpose2(Eug(1,1,i+3),e3t(1,1))
3832 C Ematrix derivative in theta
3833 call transpose2(gtEUg(1,1,i+1),gte1t(1,1))
3834 call transpose2(gtEug(1,1,i+2),gte2t(1,1))
3835 call transpose2(gtEug(1,1,i+3),gte3t(1,1))
3836 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3837 c eta1 in derivative theta
3838 call matmat2(gte1t(1,1),a_temp(1,1),gte1a(1,1))
3839 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3840 c auxgvec is derivative of Ub2 so i+3 theta
3841 call matvec2(e1a(1,1),gUb2(1,i+3),auxgvec(1))
3842 c auxalary matrix of E i+1
3843 call matvec2(gte1a(1,1),Ub2(1,i+3),auxgEvec1(1))
3846 s1=scalar2(b1(1,i+2),auxvec(1))
3847 c derivative of theta i+2 with constant i+3
3848 gs23=scalar2(gtb1(1,i+2),auxvec(1))
3849 c derivative of theta i+2 with constant i+2
3850 gs32=scalar2(b1(1,i+2),auxgvec(1))
3851 c derivative of E matix in theta of i+1
3852 gsE13=scalar2(b1(1,i+2),auxgEvec1(1))
3854 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3855 c ea31 in derivative theta
3856 call matmat2(a_temp(1,1),gte3t(1,1),gtae3(1,1))
3857 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3858 c auxilary matrix auxgvec of Ub2 with constant E matirx
3859 call matvec2(ae3(1,1),gUb2(1,i+2),auxgvec(1))
3860 c auxilary matrix auxgEvec1 of E matix with Ub2 constant
3861 call matvec2(gtae3(1,1),Ub2(1,i+2),auxgEvec3(1))
3865 s2=scalar2(b1(1,i+1),auxvec(1))
3866 c derivative of theta i+1 with constant i+3
3867 gs13=scalar2(gtb1(1,i+1),auxvec(1))
3868 c derivative of theta i+2 with constant i+1
3869 gs21=scalar2(b1(1,i+1),auxgvec(1))
3870 c derivative of theta i+3 with constant i+1
3871 gsE31=scalar2(b1(1,i+1),auxgEvec3(1))
3872 c write(iout,*) gs1,gs2,'i=',i,auxgvec(1),gUb2(1,i+2),gtb1(1,i+2),
3874 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3875 c two derivatives over diffetent matrices
3876 c gtae3e2 is derivative over i+3
3877 call matmat2(gtae3(1,1),e2t(1,1),gtae3e2(1,1))
3878 c ae3gte2 is derivative over i+2
3879 call matmat2(ae3(1,1),gte2t(1,1),ae3gte2(1,1))
3880 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3881 c three possible derivative over theta E matices
3883 call matmat2(ae3e2(1,1),gte1t(1,1),gtEpizda1(1,1))
3885 call matmat2(ae3gte2(1,1),e1t(1,1),gtEpizda2(1,1))
3887 call matmat2(gtae3e2(1,1),e1t(1,1),gtEpizda3(1,1))
3888 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3890 gsEE1=0.5d0*(gtEpizda1(1,1)+gtEpizda1(2,2))
3891 gsEE2=0.5d0*(gtEpizda2(1,1)+gtEpizda2(2,2))
3892 gsEE3=0.5d0*(gtEpizda3(1,1)+gtEpizda3(2,2))
3894 eello_turn4=eello_turn4-(s1+s2+s3)
3896 gloc(nphi+i,icg)=gloc(nphi+i,icg)
3897 & -(gs13+gsE13+gsEE1)*wturn4
3898 gloc(nphi+i+1,icg)= gloc(nphi+i+1,icg)
3899 & -(gs23+gs21+gsEE2)*wturn4
3900 gloc(nphi+i+2,icg)= gloc(nphi+i+2,icg)
3901 & -(gs32+gsE31+gsEE3)*wturn4
3902 c gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)-
3905 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
3906 & 'eturn4',i,j,-(s1+s2+s3)
3907 c write (iout,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
3908 c & ' eello_turn4_num',8*eello_turn4_num
3909 C Derivatives in gamma(i)
3910 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
3911 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
3912 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
3913 s1=scalar2(b1(1,i+2),auxvec(1))
3914 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
3915 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3916 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
3917 C Derivatives in gamma(i+1)
3918 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
3919 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
3920 s2=scalar2(b1(1,i+1),auxvec(1))
3921 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
3922 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
3923 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3924 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
3925 C Derivatives in gamma(i+2)
3926 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
3927 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
3928 s1=scalar2(b1(1,i+2),auxvec(1))
3929 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
3930 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
3931 s2=scalar2(b1(1,i+1),auxvec(1))
3932 call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
3933 call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
3934 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3935 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
3936 C Cartesian derivatives
3937 C Derivatives of this turn contributions in DC(i+2)
3938 if (j.lt.nres-1) then
3940 a_temp(1,1)=agg(l,1)
3941 a_temp(1,2)=agg(l,2)
3942 a_temp(2,1)=agg(l,3)
3943 a_temp(2,2)=agg(l,4)
3944 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3945 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3946 s1=scalar2(b1(1,i+2),auxvec(1))
3947 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3948 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3949 s2=scalar2(b1(1,i+1),auxvec(1))
3950 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3951 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3952 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3954 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
3957 C Remaining derivatives of this turn contribution
3959 a_temp(1,1)=aggi(l,1)
3960 a_temp(1,2)=aggi(l,2)
3961 a_temp(2,1)=aggi(l,3)
3962 a_temp(2,2)=aggi(l,4)
3963 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3964 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3965 s1=scalar2(b1(1,i+2),auxvec(1))
3966 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3967 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3968 s2=scalar2(b1(1,i+1),auxvec(1))
3969 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3970 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3971 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3972 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
3973 a_temp(1,1)=aggi1(l,1)
3974 a_temp(1,2)=aggi1(l,2)
3975 a_temp(2,1)=aggi1(l,3)
3976 a_temp(2,2)=aggi1(l,4)
3977 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3978 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3979 s1=scalar2(b1(1,i+2),auxvec(1))
3980 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3981 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3982 s2=scalar2(b1(1,i+1),auxvec(1))
3983 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3984 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3985 s3=0.5d0*(pizda(1,1)+pizda(2,2))
3986 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
3987 a_temp(1,1)=aggj(l,1)
3988 a_temp(1,2)=aggj(l,2)
3989 a_temp(2,1)=aggj(l,3)
3990 a_temp(2,2)=aggj(l,4)
3991 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
3992 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
3993 s1=scalar2(b1(1,i+2),auxvec(1))
3994 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
3995 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
3996 s2=scalar2(b1(1,i+1),auxvec(1))
3997 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
3998 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
3999 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4000 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
4001 a_temp(1,1)=aggj1(l,1)
4002 a_temp(1,2)=aggj1(l,2)
4003 a_temp(2,1)=aggj1(l,3)
4004 a_temp(2,2)=aggj1(l,4)
4005 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
4006 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
4007 s1=scalar2(b1(1,i+2),auxvec(1))
4008 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
4009 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
4010 s2=scalar2(b1(1,i+1),auxvec(1))
4011 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
4012 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
4013 s3=0.5d0*(pizda(1,1)+pizda(2,2))
4014 c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
4015 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
4019 C-----------------------------------------------------------------------------
4020 subroutine vecpr(u,v,w)
4021 implicit real*8(a-h,o-z)
4022 dimension u(3),v(3),w(3)
4023 w(1)=u(2)*v(3)-u(3)*v(2)
4024 w(2)=-u(1)*v(3)+u(3)*v(1)
4025 w(3)=u(1)*v(2)-u(2)*v(1)
4028 C-----------------------------------------------------------------------------
4029 subroutine unormderiv(u,ugrad,unorm,ungrad)
4030 C This subroutine computes the derivatives of a normalized vector u, given
4031 C the derivatives computed without normalization conditions, ugrad. Returns
4034 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
4035 double precision vec(3)
4036 double precision scalar
4038 c write (2,*) 'ugrad',ugrad
4041 vec(i)=scalar(ugrad(1,i),u(1))
4043 c write (2,*) 'vec',vec
4046 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
4049 c write (2,*) 'ungrad',ungrad
4052 C-----------------------------------------------------------------------------
4053 subroutine escp_soft_sphere(evdw2,evdw2_14)
4055 C This subroutine calculates the excluded-volume interaction energy between
4056 C peptide-group centers and side chains and its gradient in virtual-bond and
4057 C side-chain vectors.
4059 implicit real*8 (a-h,o-z)
4060 include 'DIMENSIONS'
4061 include 'COMMON.GEO'
4062 include 'COMMON.VAR'
4063 include 'COMMON.LOCAL'
4064 include 'COMMON.CHAIN'
4065 include 'COMMON.DERIV'
4066 include 'COMMON.INTERACT'
4067 include 'COMMON.FFIELD'
4068 include 'COMMON.IOUNITS'
4069 include 'COMMON.CONTROL'
4074 cd print '(a)','Enter ESCP'
4075 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4076 do i=iatscp_s,iatscp_e
4077 if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
4079 xi=0.5D0*(c(1,i)+c(1,i+1))
4080 yi=0.5D0*(c(2,i)+c(2,i+1))
4081 zi=0.5D0*(c(3,i)+c(3,i+1))
4083 do iint=1,nscp_gr(i)
4085 do j=iscpstart(i,iint),iscpend(i,iint)
4086 if (itype(j).eq.ntyp1) cycle
4087 itypj=iabs(itype(j))
4088 C Uncomment following three lines for SC-p interactions
4092 C Uncomment following three lines for Ca-p interactions
4096 rij=xj*xj+yj*yj+zj*zj
4099 if (rij.lt.r0ijsq) then
4100 evdwij=0.25d0*(rij-r0ijsq)**2
4108 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4113 cgrad if (j.lt.i) then
4114 cd write (iout,*) 'j<i'
4115 C Uncomment following three lines for SC-p interactions
4117 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4120 cd write (iout,*) 'j>i'
4122 cgrad ggg(k)=-ggg(k)
4123 C Uncomment following line for SC-p interactions
4124 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4128 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4130 cgrad kstart=min0(i+1,j)
4131 cgrad kend=max0(i-1,j-1)
4132 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4133 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4134 cgrad do k=kstart,kend
4136 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4140 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4141 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4149 C-----------------------------------------------------------------------------
4150 subroutine escp(evdw2,evdw2_14)
4152 C This subroutine calculates the excluded-volume interaction energy between
4153 C peptide-group centers and side chains and its gradient in virtual-bond and
4154 C side-chain vectors.
4156 implicit real*8 (a-h,o-z)
4157 include 'DIMENSIONS'
4158 include 'COMMON.GEO'
4159 include 'COMMON.VAR'
4160 include 'COMMON.LOCAL'
4161 include 'COMMON.CHAIN'
4162 include 'COMMON.DERIV'
4163 include 'COMMON.INTERACT'
4164 include 'COMMON.FFIELD'
4165 include 'COMMON.IOUNITS'
4166 include 'COMMON.CONTROL'
4170 cd print '(a)','Enter ESCP'
4171 cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
4172 do i=iatscp_s,iatscp_e
4173 if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
4175 xi=0.5D0*(c(1,i)+c(1,i+1))
4176 yi=0.5D0*(c(2,i)+c(2,i+1))
4177 zi=0.5D0*(c(3,i)+c(3,i+1))
4179 do iint=1,nscp_gr(i)
4181 do j=iscpstart(i,iint),iscpend(i,iint)
4182 itypj=iabs(itype(j))
4183 if (itypj.eq.ntyp1) cycle
4184 C Uncomment following three lines for SC-p interactions
4188 C Uncomment following three lines for Ca-p interactions
4192 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4194 e1=fac*fac*aad(itypj,iteli)
4195 e2=fac*bad(itypj,iteli)
4196 if (iabs(j-i) .le. 2) then
4199 evdw2_14=evdw2_14+e1+e2
4203 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
4204 & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
4207 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
4209 fac=-(evdwij+e1)*rrij
4213 cgrad if (j.lt.i) then
4214 cd write (iout,*) 'j<i'
4215 C Uncomment following three lines for SC-p interactions
4217 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4220 cd write (iout,*) 'j>i'
4222 cgrad ggg(k)=-ggg(k)
4223 C Uncomment following line for SC-p interactions
4224 ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
4225 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
4229 cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
4231 cgrad kstart=min0(i+1,j)
4232 cgrad kend=max0(i-1,j-1)
4233 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
4234 cd write (iout,*) ggg(1),ggg(2),ggg(3)
4235 cgrad do k=kstart,kend
4237 cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
4241 gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
4242 gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
4250 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
4251 gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
4252 gradx_scp(j,i)=expon*gradx_scp(j,i)
4255 C******************************************************************************
4259 C To save time the factor EXPON has been extracted from ALL components
4260 C of GVDWC and GRADX. Remember to multiply them by this factor before further
4263 C******************************************************************************
4266 C--------------------------------------------------------------------------
4267 subroutine edis(ehpb)
4269 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
4271 implicit real*8 (a-h,o-z)
4272 include 'DIMENSIONS'
4273 include 'COMMON.SBRIDGE'
4274 include 'COMMON.CHAIN'
4275 include 'COMMON.DERIV'
4276 include 'COMMON.VAR'
4277 include 'COMMON.INTERACT'
4278 include 'COMMON.IOUNITS'
4281 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
4282 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
4283 if (link_end.eq.0) return
4284 do i=link_start,link_end
4285 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
4286 C CA-CA distance used in regularization of structure.
4289 C iii and jjj point to the residues for which the distance is assigned.
4290 if (ii.gt.nres) then
4297 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
4298 c & dhpb(i),dhpb1(i),forcon(i)
4299 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
4300 C distance and angle dependent SS bond potential.
4301 if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
4302 & iabs(itype(jjj)).eq.1) then
4303 cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
4304 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
4305 if (.not.dyn_ss .and. i.le.nss) then
4306 C 15/02/13 CC dynamic SSbond - additional check
4307 call ssbond_ene(iii,jjj,eij)
4310 cd write (iout,*) "eij",eij
4312 C Calculate the distance between the two points and its difference from the
4316 C Get the force constant corresponding to this distance.
4318 C Calculate the contribution to energy.
4319 ehpb=ehpb+waga*rdis*rdis
4321 C Evaluate gradient.
4324 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
4325 cd & ' waga=',waga,' fac=',fac
4327 ggg(j)=fac*(c(j,jj)-c(j,ii))
4329 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
4330 C If this is a SC-SC distance, we need to calculate the contributions to the
4331 C Cartesian gradient in the SC vectors (ghpbx).
4334 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
4335 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
4338 cgrad do j=iii,jjj-1
4340 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
4344 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
4345 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
4352 C--------------------------------------------------------------------------
4353 subroutine ssbond_ene(i,j,eij)
4355 C Calculate the distance and angle dependent SS-bond potential energy
4356 C using a free-energy function derived based on RHF/6-31G** ab initio
4357 C calculations of diethyl disulfide.
4359 C A. Liwo and U. Kozlowska, 11/24/03
4361 implicit real*8 (a-h,o-z)
4362 include 'DIMENSIONS'
4363 include 'COMMON.SBRIDGE'
4364 include 'COMMON.CHAIN'
4365 include 'COMMON.DERIV'
4366 include 'COMMON.LOCAL'
4367 include 'COMMON.INTERACT'
4368 include 'COMMON.VAR'
4369 include 'COMMON.IOUNITS'
4370 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
4371 itypi=iabs(itype(i))
4375 dxi=dc_norm(1,nres+i)
4376 dyi=dc_norm(2,nres+i)
4377 dzi=dc_norm(3,nres+i)
4378 c dsci_inv=dsc_inv(itypi)
4379 dsci_inv=vbld_inv(nres+i)
4380 itypj=iabs(itype(j))
4381 c dscj_inv=dsc_inv(itypj)
4382 dscj_inv=vbld_inv(nres+j)
4386 dxj=dc_norm(1,nres+j)
4387 dyj=dc_norm(2,nres+j)
4388 dzj=dc_norm(3,nres+j)
4389 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
4394 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
4395 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
4396 om12=dxi*dxj+dyi*dyj+dzi*dzj
4398 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
4399 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
4405 deltat12=om2-om1+2.0d0
4407 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
4408 & +akct*deltad*deltat12
4409 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi+ebr
4410 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
4411 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
4412 c & " deltat12",deltat12," eij",eij
4413 ed=2*akcm*deltad+akct*deltat12
4415 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
4416 eom1=-2*akth*deltat1-pom1-om2*pom2
4417 eom2= 2*akth*deltat2+pom1-om1*pom2
4420 ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
4421 ghpbx(k,i)=ghpbx(k,i)-ggk
4422 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
4423 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
4424 ghpbx(k,j)=ghpbx(k,j)+ggk
4425 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
4426 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
4427 ghpbc(k,i)=ghpbc(k,i)-ggk
4428 ghpbc(k,j)=ghpbc(k,j)+ggk
4431 C Calculate the components of the gradient in DC and X
4435 cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
4440 C--------------------------------------------------------------------------
4441 subroutine ebond(estr)
4443 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
4445 implicit real*8 (a-h,o-z)
4446 include 'DIMENSIONS'
4447 include 'COMMON.LOCAL'
4448 include 'COMMON.GEO'
4449 include 'COMMON.INTERACT'
4450 include 'COMMON.DERIV'
4451 include 'COMMON.VAR'
4452 include 'COMMON.CHAIN'
4453 include 'COMMON.IOUNITS'
4454 include 'COMMON.NAMES'
4455 include 'COMMON.FFIELD'
4456 include 'COMMON.CONTROL'
4457 include 'COMMON.SETUP'
4458 double precision u(3),ud(3)
4461 do i=ibondp_start,ibondp_end
4462 if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
4463 estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
4465 gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
4466 & *dc(j,i-1)/vbld(i)
4468 if (energy_dec) write(iout,*)
4469 & "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
4471 diff = vbld(i)-vbldp0
4472 if (energy_dec) write (iout,*)
4473 & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
4476 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
4478 c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
4481 estr=0.5d0*AKP*estr+estr1
4483 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
4485 do i=ibond_start,ibond_end
4487 if (iti.ne.10 .and. iti.ne.ntyp1) then
4490 diff=vbld(i+nres)-vbldsc0(1,iti)
4491 if (energy_dec) write (iout,*)
4492 & "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
4493 & AKSC(1,iti),AKSC(1,iti)*diff*diff
4494 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
4496 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
4500 diff=vbld(i+nres)-vbldsc0(j,iti)
4501 ud(j)=aksc(j,iti)*diff
4502 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
4516 uprod2=uprod2*u(k)*u(k)
4520 usumsqder=usumsqder+ud(j)*uprod2
4522 estr=estr+uprod/usum
4524 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
4532 C--------------------------------------------------------------------------
4533 subroutine ebend(etheta)
4535 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4536 C angles gamma and its derivatives in consecutive thetas and gammas.
4538 implicit real*8 (a-h,o-z)
4539 include 'DIMENSIONS'
4540 include 'COMMON.LOCAL'
4541 include 'COMMON.GEO'
4542 include 'COMMON.INTERACT'
4543 include 'COMMON.DERIV'
4544 include 'COMMON.VAR'
4545 include 'COMMON.CHAIN'
4546 include 'COMMON.IOUNITS'
4547 include 'COMMON.NAMES'
4548 include 'COMMON.FFIELD'
4549 include 'COMMON.CONTROL'
4550 common /calcthet/ term1,term2,termm,diffak,ratak,
4551 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4552 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4553 double precision y(2),z(2)
4555 c time11=dexp(-2*time)
4558 c write (*,'(a,i2)') 'EBEND ICG=',icg
4559 do i=ithet_start,ithet_end
4560 if (itype(i-1).eq.ntyp1) cycle
4561 C Zero the energy function and its derivative at 0 or pi.
4562 call splinthet(theta(i),0.5d0*delta,ss,ssd)
4564 ichir1=isign(1,itype(i-2))
4565 ichir2=isign(1,itype(i))
4566 if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
4567 if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
4568 if (itype(i-1).eq.10) then
4569 itype1=isign(10,itype(i-2))
4570 ichir11=isign(1,itype(i-2))
4571 ichir12=isign(1,itype(i-2))
4572 itype2=isign(10,itype(i))
4573 ichir21=isign(1,itype(i))
4574 ichir22=isign(1,itype(i))
4577 if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
4580 if (phii.ne.phii) phii=150.0
4590 if (i.lt.nres .and. itype(i).ne.ntyp1) then
4593 if (phii1.ne.phii1) phii1=150.0
4605 C Calculate the "mean" value of theta from the part of the distribution
4606 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
4607 C In following comments this theta will be referred to as t_c.
4608 thet_pred_mean=0.0d0
4610 athetk=athet(k,it,ichir1,ichir2)
4611 bthetk=bthet(k,it,ichir1,ichir2)
4613 athetk=athet(k,itype1,ichir11,ichir12)
4614 bthetk=bthet(k,itype2,ichir21,ichir22)
4616 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
4618 dthett=thet_pred_mean*ssd
4619 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
4620 C Derivatives of the "mean" values in gamma1 and gamma2.
4621 dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
4622 &+athet(2,it,ichir1,ichir2)*y(1))*ss
4623 dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
4624 & +bthet(2,it,ichir1,ichir2)*z(1))*ss
4626 dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
4627 &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
4628 dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
4629 & +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
4631 if (theta(i).gt.pi-delta) then
4632 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
4634 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
4635 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4636 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
4638 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
4640 else if (theta(i).lt.delta) then
4641 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
4642 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
4643 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
4645 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
4646 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
4649 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
4652 etheta=etheta+ethetai
4653 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
4655 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
4656 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
4657 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
4659 C Ufff.... We've done all this!!!
4662 C---------------------------------------------------------------------------
4663 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
4665 implicit real*8 (a-h,o-z)
4666 include 'DIMENSIONS'
4667 include 'COMMON.LOCAL'
4668 include 'COMMON.IOUNITS'
4669 common /calcthet/ term1,term2,termm,diffak,ratak,
4670 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4671 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4672 C Calculate the contributions to both Gaussian lobes.
4673 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
4674 C The "polynomial part" of the "standard deviation" of this part of
4678 sig=sig*thet_pred_mean+polthet(j,it)
4680 C Derivative of the "interior part" of the "standard deviation of the"
4681 C gamma-dependent Gaussian lobe in t_c.
4682 sigtc=3*polthet(3,it)
4684 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
4687 C Set the parameters of both Gaussian lobes of the distribution.
4688 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
4689 fac=sig*sig+sigc0(it)
4692 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
4693 sigsqtc=-4.0D0*sigcsq*sigtc
4694 c print *,i,sig,sigtc,sigsqtc
4695 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
4696 sigtc=-sigtc/(fac*fac)
4697 C Following variable is sigma(t_c)**(-2)
4698 sigcsq=sigcsq*sigcsq
4700 sig0inv=1.0D0/sig0i**2
4701 delthec=thetai-thet_pred_mean
4702 delthe0=thetai-theta0i
4703 term1=-0.5D0*sigcsq*delthec*delthec
4704 term2=-0.5D0*sig0inv*delthe0*delthe0
4705 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
4706 C NaNs in taking the logarithm. We extract the largest exponent which is added
4707 C to the energy (this being the log of the distribution) at the end of energy
4708 C term evaluation for this virtual-bond angle.
4709 if (term1.gt.term2) then
4711 term2=dexp(term2-termm)
4715 term1=dexp(term1-termm)
4718 C The ratio between the gamma-independent and gamma-dependent lobes of
4719 C the distribution is a Gaussian function of thet_pred_mean too.
4720 diffak=gthet(2,it)-thet_pred_mean
4721 ratak=diffak/gthet(3,it)**2
4722 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
4723 C Let's differentiate it in thet_pred_mean NOW.
4725 C Now put together the distribution terms to make complete distribution.
4726 termexp=term1+ak*term2
4727 termpre=sigc+ak*sig0i
4728 C Contribution of the bending energy from this theta is just the -log of
4729 C the sum of the contributions from the two lobes and the pre-exponential
4730 C factor. Simple enough, isn't it?
4731 ethetai=(-dlog(termexp)-termm+dlog(termpre))
4732 C NOW the derivatives!!!
4733 C 6/6/97 Take into account the deformation.
4734 E_theta=(delthec*sigcsq*term1
4735 & +ak*delthe0*sig0inv*term2)/termexp
4736 E_tc=((sigtc+aktc*sig0i)/termpre
4737 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
4738 & aktc*term2)/termexp)
4741 c-----------------------------------------------------------------------------
4742 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
4743 implicit real*8 (a-h,o-z)
4744 include 'DIMENSIONS'
4745 include 'COMMON.LOCAL'
4746 include 'COMMON.IOUNITS'
4747 common /calcthet/ term1,term2,termm,diffak,ratak,
4748 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
4749 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
4750 delthec=thetai-thet_pred_mean
4751 delthe0=thetai-theta0i
4752 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
4753 t3 = thetai-thet_pred_mean
4757 t14 = t12+t6*sigsqtc
4759 t21 = thetai-theta0i
4765 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
4766 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
4767 & *(-t12*t9-ak*sig0inv*t27)
4771 C--------------------------------------------------------------------------
4772 subroutine ebend(etheta)
4774 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
4775 C angles gamma and its derivatives in consecutive thetas and gammas.
4776 C ab initio-derived potentials from
4777 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
4779 implicit real*8 (a-h,o-z)
4780 include 'DIMENSIONS'
4781 include 'COMMON.LOCAL'
4782 include 'COMMON.GEO'
4783 include 'COMMON.INTERACT'
4784 include 'COMMON.DERIV'
4785 include 'COMMON.VAR'
4786 include 'COMMON.CHAIN'
4787 include 'COMMON.IOUNITS'
4788 include 'COMMON.NAMES'
4789 include 'COMMON.FFIELD'
4790 include 'COMMON.CONTROL'
4791 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
4792 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
4793 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
4794 & sinph1ph2(maxdouble,maxdouble)
4795 logical lprn /.false./, lprn1 /.false./
4797 do i=ithet_start,ithet_end
4798 if (itype(i-1).eq.ntyp1) cycle
4799 if (iabs(itype(i+1)).eq.20) iblock=2
4800 if (iabs(itype(i+1)).ne.20) iblock=1
4804 theti2=0.5d0*theta(i)
4805 ityp2=ithetyp((itype(i-1)))
4807 coskt(k)=dcos(k*theti2)
4808 sinkt(k)=dsin(k*theti2)
4810 if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
4813 if (phii.ne.phii) phii=150.0
4817 ityp1=ithetyp((itype(i-2)))
4818 C propagation of chirality for glycine type
4820 cosph1(k)=dcos(k*phii)
4821 sinph1(k)=dsin(k*phii)
4831 if (i.lt.nres .and. itype(i).ne.ntyp1) then
4834 if (phii1.ne.phii1) phii1=150.0
4839 ityp3=ithetyp((itype(i)))
4841 cosph2(k)=dcos(k*phii1)
4842 sinph2(k)=dsin(k*phii1)
4852 ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
4855 ccl=cosph1(l)*cosph2(k-l)
4856 ssl=sinph1(l)*sinph2(k-l)
4857 scl=sinph1(l)*cosph2(k-l)
4858 csl=cosph1(l)*sinph2(k-l)
4859 cosph1ph2(l,k)=ccl-ssl
4860 cosph1ph2(k,l)=ccl+ssl
4861 sinph1ph2(l,k)=scl+csl
4862 sinph1ph2(k,l)=scl-csl
4866 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
4867 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
4868 write (iout,*) "coskt and sinkt"
4870 write (iout,*) k,coskt(k),sinkt(k)
4874 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
4875 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
4878 & write (iout,*) "k",k,"
4879 & aathet",aathet(k,ityp1,ityp2,ityp3,iblock),
4880 & " ethetai",ethetai
4883 write (iout,*) "cosph and sinph"
4885 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
4887 write (iout,*) "cosph1ph2 and sinph2ph2"
4890 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
4891 & sinph1ph2(l,k),sinph1ph2(k,l)
4894 write(iout,*) "ethetai",ethetai
4898 aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
4899 & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
4900 & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
4901 & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
4902 ethetai=ethetai+sinkt(m)*aux
4903 dethetai=dethetai+0.5d0*m*aux*coskt(m)
4904 dephii=dephii+k*sinkt(m)*(
4905 & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
4906 & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
4907 dephii1=dephii1+k*sinkt(m)*(
4908 & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
4909 & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
4911 & write (iout,*) "m",m," k",k," bbthet",
4912 & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
4913 & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
4914 & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
4915 & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
4919 & write(iout,*) "ethetai",ethetai
4923 aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
4924 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
4925 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
4926 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
4927 ethetai=ethetai+sinkt(m)*aux
4928 dethetai=dethetai+0.5d0*m*coskt(m)*aux
4929 dephii=dephii+l*sinkt(m)*(
4930 & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
4931 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
4932 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
4933 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
4934 dephii1=dephii1+(k-l)*sinkt(m)*(
4935 & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
4936 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
4937 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
4938 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
4940 write (iout,*) "m",m," k",k," l",l," ffthet",
4941 & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
4942 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
4943 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
4944 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
4945 & " ethetai",ethetai
4946 write (iout,*) cosph1ph2(l,k)*sinkt(m),
4947 & cosph1ph2(k,l)*sinkt(m),
4948 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
4956 & write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
4957 & i,theta(i)*rad2deg,phii*rad2deg,
4958 & phii1*rad2deg,ethetai
4960 etheta=etheta+ethetai
4961 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
4962 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
4963 gloc(nphi+i-2,icg)=wang*dethetai+gloc(nphi+i-2,icg)
4969 c-----------------------------------------------------------------------------
4970 subroutine esc(escloc)
4971 C Calculate the local energy of a side chain and its derivatives in the
4972 C corresponding virtual-bond valence angles THETA and the spherical angles
4974 implicit real*8 (a-h,o-z)
4975 include 'DIMENSIONS'
4976 include 'COMMON.GEO'
4977 include 'COMMON.LOCAL'
4978 include 'COMMON.VAR'
4979 include 'COMMON.INTERACT'
4980 include 'COMMON.DERIV'
4981 include 'COMMON.CHAIN'
4982 include 'COMMON.IOUNITS'
4983 include 'COMMON.NAMES'
4984 include 'COMMON.FFIELD'
4985 include 'COMMON.CONTROL'
4986 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
4987 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
4988 common /sccalc/ time11,time12,time112,theti,it,nlobit
4991 c write (iout,'(a)') 'ESC'
4992 do i=loc_start,loc_end
4994 if (it.eq.ntyp1) cycle
4995 if (it.eq.10) goto 1
4996 nlobit=nlob(iabs(it))
4997 c print *,'i=',i,' it=',it,' nlobit=',nlobit
4998 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
4999 theti=theta(i+1)-pipol
5004 if (x(2).gt.pi-delta) then
5008 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5010 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5011 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
5013 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5014 & ddersc0(1),dersc(1))
5015 call spline2(x(2),pi-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),pi-delta,delta,esclocbi0,esclocbi1,
5022 & dersc0(2),esclocbi,dersc02)
5023 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
5025 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
5037 c write (iout,*) escloci
5038 else if (x(2).lt.delta) then
5042 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
5044 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
5045 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
5047 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5048 & ddersc0(1),dersc(1))
5049 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
5050 & ddersc0(3),dersc(3))
5052 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
5054 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
5055 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
5056 & dersc0(2),esclocbi,dersc02)
5057 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
5062 call splinthet(x(2),0.5d0*delta,ss,ssd)
5064 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
5066 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
5067 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
5069 escloci=ss*escloci+(1.0d0-ss)*esclocbi
5070 c write (iout,*) escloci
5072 call enesc(x,escloci,dersc,ddummy,.false.)
5075 escloc=escloc+escloci
5076 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5077 & 'escloc',i,escloci
5078 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
5080 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
5082 gloc(ialph(i,1),icg)=wscloc*dersc(2)
5083 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
5088 C---------------------------------------------------------------------------
5089 subroutine enesc(x,escloci,dersc,ddersc,mixed)
5090 implicit real*8 (a-h,o-z)
5091 include 'DIMENSIONS'
5092 include 'COMMON.GEO'
5093 include 'COMMON.LOCAL'
5094 include 'COMMON.IOUNITS'
5095 common /sccalc/ time11,time12,time112,theti,it,nlobit
5096 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
5097 double precision contr(maxlob,-1:1)
5099 c write (iout,*) 'it=',it,' nlobit=',nlobit
5103 if (mixed) ddersc(j)=0.0d0
5107 C Because of periodicity of the dependence of the SC energy in omega we have
5108 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
5109 C To avoid underflows, first compute & store the exponents.
5117 z(k)=x(k)-censc(k,j,it)
5122 Axk=Axk+gaussc(l,k,j,it)*z(l)
5128 expfac=expfac+Ax(k,j,iii)*z(k)
5136 C As in the case of ebend, we want to avoid underflows in exponentiation and
5137 C subsequent NaNs and INFs in energy calculation.
5138 C Find the largest exponent
5142 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
5146 cd print *,'it=',it,' emin=',emin
5148 C Compute the contribution to SC energy and derivatives
5153 adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin
5154 if(adexp.ne.adexp) adexp=1.0
5157 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
5159 cd print *,'j=',j,' expfac=',expfac
5160 escloc_i=escloc_i+expfac
5162 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
5166 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
5167 & +gaussc(k,2,j,it))*expfac
5174 dersc(1)=dersc(1)/cos(theti)**2
5175 ddersc(1)=ddersc(1)/cos(theti)**2
5178 escloci=-(dlog(escloc_i)-emin)
5180 dersc(j)=dersc(j)/escloc_i
5184 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
5189 C------------------------------------------------------------------------------
5190 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
5191 implicit real*8 (a-h,o-z)
5192 include 'DIMENSIONS'
5193 include 'COMMON.GEO'
5194 include 'COMMON.LOCAL'
5195 include 'COMMON.IOUNITS'
5196 common /sccalc/ time11,time12,time112,theti,it,nlobit
5197 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
5198 double precision contr(maxlob)
5209 z(k)=x(k)-censc(k,j,it)
5215 Axk=Axk+gaussc(l,k,j,it)*z(l)
5221 expfac=expfac+Ax(k,j)*z(k)
5226 C As in the case of ebend, we want to avoid underflows in exponentiation and
5227 C subsequent NaNs and INFs in energy calculation.
5228 C Find the largest exponent
5231 if (emin.gt.contr(j)) emin=contr(j)
5235 C Compute the contribution to SC energy and derivatives
5239 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
5240 escloc_i=escloc_i+expfac
5242 dersc(k)=dersc(k)+Ax(k,j)*expfac
5244 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
5245 & +gaussc(1,2,j,it))*expfac
5249 dersc(1)=dersc(1)/cos(theti)**2
5250 dersc12=dersc12/cos(theti)**2
5251 escloci=-(dlog(escloc_i)-emin)
5253 dersc(j)=dersc(j)/escloc_i
5255 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
5259 c----------------------------------------------------------------------------------
5260 subroutine esc(escloc)
5261 C Calculate the local energy of a side chain and its derivatives in the
5262 C corresponding virtual-bond valence angles THETA and the spherical angles
5263 C ALPHA and OMEGA derived from AM1 all-atom calculations.
5264 C added by Urszula Kozlowska. 07/11/2007
5266 implicit real*8 (a-h,o-z)
5267 include 'DIMENSIONS'
5268 include 'COMMON.GEO'
5269 include 'COMMON.LOCAL'
5270 include 'COMMON.VAR'
5271 include 'COMMON.SCROT'
5272 include 'COMMON.INTERACT'
5273 include 'COMMON.DERIV'
5274 include 'COMMON.CHAIN'
5275 include 'COMMON.IOUNITS'
5276 include 'COMMON.NAMES'
5277 include 'COMMON.FFIELD'
5278 include 'COMMON.CONTROL'
5279 include 'COMMON.VECTORS'
5280 double precision x_prime(3),y_prime(3),z_prime(3)
5281 & , sumene,dsc_i,dp2_i,x(65),
5282 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
5283 & de_dxx,de_dyy,de_dzz,de_dt
5284 double precision s1_t,s1_6_t,s2_t,s2_6_t
5286 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
5287 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
5288 & dt_dCi(3),dt_dCi1(3)
5289 common /sccalc/ time11,time12,time112,theti,it,nlobit
5292 do i=loc_start,loc_end
5293 if (itype(i).eq.ntyp1) cycle
5294 costtab(i+1) =dcos(theta(i+1))
5295 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
5296 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
5297 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
5298 cosfac2=0.5d0/(1.0d0+costtab(i+1))
5299 cosfac=dsqrt(cosfac2)
5300 sinfac2=0.5d0/(1.0d0-costtab(i+1))
5301 sinfac=dsqrt(sinfac2)
5303 if (it.eq.10) goto 1
5305 C Compute the axes of tghe local cartesian coordinates system; store in
5306 c x_prime, y_prime and z_prime
5313 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
5314 C & dc_norm(3,i+nres)
5316 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
5317 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
5320 z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
5323 c write (2,*) "x_prime",(x_prime(j),j=1,3)
5324 c write (2,*) "y_prime",(y_prime(j),j=1,3)
5325 c write (2,*) "z_prime",(z_prime(j),j=1,3)
5326 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
5327 c & " xy",scalar(x_prime(1),y_prime(1)),
5328 c & " xz",scalar(x_prime(1),z_prime(1)),
5329 c & " yy",scalar(y_prime(1),y_prime(1)),
5330 c & " yz",scalar(y_prime(1),z_prime(1)),
5331 c & " zz",scalar(z_prime(1),z_prime(1))
5333 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
5334 C to local coordinate system. Store in xx, yy, zz.
5340 xx = xx + x_prime(j)*dc_norm(j,i+nres)
5341 yy = yy + y_prime(j)*dc_norm(j,i+nres)
5342 zz = zz + z_prime(j)*dc_norm(j,i+nres)
5349 C Compute the energy of the ith side cbain
5351 c write (2,*) "xx",xx," yy",yy," zz",zz
5354 x(j) = sc_parmin(j,it)
5357 Cc diagnostics - remove later
5359 yy1 = dsin(alph(2))*dcos(omeg(2))
5360 zz1 = -dsign(1.0,dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2))
5361 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
5362 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
5364 C," --- ", xx_w,yy_w,zz_w
5367 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5368 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5370 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5371 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5373 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5374 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5375 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5376 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5377 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5379 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5380 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5381 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5382 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5383 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5385 dsc_i = 0.743d0+x(61)
5387 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5388 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
5389 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5390 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
5391 s1=(1+x(63))/(0.1d0 + dscp1)
5392 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5393 s2=(1+x(65))/(0.1d0 + dscp2)
5394 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5395 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
5396 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
5397 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
5399 c & dscp1,dscp2,sumene
5400 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5401 escloc = escloc + sumene
5402 c write (2,*) "i",i," escloc",sumene,escloc,it,itype(i)
5407 C This section to check the numerical derivatives of the energy of ith side
5408 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
5409 C #define DEBUG in the code to turn it on.
5411 write (2,*) "sumene =",sumene
5415 write (2,*) xx,yy,zz
5416 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5417 de_dxx_num=(sumenep-sumene)/aincr
5419 write (2,*) "xx+ sumene from enesc=",sumenep
5422 write (2,*) xx,yy,zz
5423 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5424 de_dyy_num=(sumenep-sumene)/aincr
5426 write (2,*) "yy+ sumene from enesc=",sumenep
5429 write (2,*) xx,yy,zz
5430 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5431 de_dzz_num=(sumenep-sumene)/aincr
5433 write (2,*) "zz+ sumene from enesc=",sumenep
5434 costsave=cost2tab(i+1)
5435 sintsave=sint2tab(i+1)
5436 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
5437 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
5438 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
5439 de_dt_num=(sumenep-sumene)/aincr
5440 write (2,*) " t+ sumene from enesc=",sumenep
5441 cost2tab(i+1)=costsave
5442 sint2tab(i+1)=sintsave
5443 C End of diagnostics section.
5446 C Compute the gradient of esc
5448 c zz=zz*dsign(1.0,dfloat(itype(i)))
5449 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
5450 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
5451 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
5452 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
5453 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
5454 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
5455 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
5456 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
5457 pom1=(sumene3*sint2tab(i+1)+sumene1)
5458 & *(pom_s1/dscp1+pom_s16*dscp1**4)
5459 pom2=(sumene4*cost2tab(i+1)+sumene2)
5460 & *(pom_s2/dscp2+pom_s26*dscp2**4)
5461 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
5462 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
5463 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
5465 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
5466 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
5467 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
5469 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
5470 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
5471 & +(pom1+pom2)*pom_dx
5473 write(2,*), "de_dxx = ", de_dxx,de_dxx_num,itype(i)
5476 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
5477 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
5478 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
5480 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
5481 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
5482 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
5483 & +x(59)*zz**2 +x(60)*xx*zz
5484 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
5485 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
5486 & +(pom1-pom2)*pom_dy
5488 write(2,*), "de_dyy = ", de_dyy,de_dyy_num,itype(i)
5491 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
5492 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
5493 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
5494 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
5495 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
5496 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
5497 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
5498 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
5500 write(2,*), "de_dzz = ", de_dzz,de_dzz_num,itype(i)
5503 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
5504 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
5505 & +pom1*pom_dt1+pom2*pom_dt2
5507 write(2,*), "de_dt = ", de_dt,de_dt_num,itype(i)
5512 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
5513 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
5514 cosfac2xx=cosfac2*xx
5515 sinfac2yy=sinfac2*yy
5517 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
5519 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
5521 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
5522 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
5523 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
5524 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
5525 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
5526 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
5527 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
5528 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
5529 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
5530 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
5534 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
5535 & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
5536 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
5537 & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
5540 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
5541 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
5542 dZZ_XYZ(k)=vbld_inv(i+nres)*
5543 & (z_prime(k)-zz*dC_norm(k,i+nres))
5545 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
5546 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
5550 dXX_Ctab(k,i)=dXX_Ci(k)
5551 dXX_C1tab(k,i)=dXX_Ci1(k)
5552 dYY_Ctab(k,i)=dYY_Ci(k)
5553 dYY_C1tab(k,i)=dYY_Ci1(k)
5554 dZZ_Ctab(k,i)=dZZ_Ci(k)
5555 dZZ_C1tab(k,i)=dZZ_Ci1(k)
5556 dXX_XYZtab(k,i)=dXX_XYZ(k)
5557 dYY_XYZtab(k,i)=dYY_XYZ(k)
5558 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
5562 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
5563 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
5564 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
5565 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
5566 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
5568 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
5569 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
5570 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
5571 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
5572 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
5573 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
5574 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
5575 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
5577 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
5578 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
5580 C to check gradient call subroutine check_grad
5586 c------------------------------------------------------------------------------
5587 double precision function enesc(x,xx,yy,zz,cost2,sint2)
5589 double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
5590 & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
5591 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
5592 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
5594 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
5595 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
5597 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
5598 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
5599 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
5600 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
5601 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
5603 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
5604 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
5605 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
5606 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
5607 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
5609 dsc_i = 0.743d0+x(61)
5611 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5612 & *(xx*cost2+yy*sint2))
5613 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
5614 & *(xx*cost2-yy*sint2))
5615 s1=(1+x(63))/(0.1d0 + dscp1)
5616 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
5617 s2=(1+x(65))/(0.1d0 + dscp2)
5618 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
5619 sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
5620 & + (sumene4*cost2 +sumene2)*(s2+s2_6)
5625 c------------------------------------------------------------------------------
5626 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
5628 C This procedure calculates two-body contact function g(rij) and its derivative:
5631 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
5634 C where x=(rij-r0ij)/delta
5636 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
5639 double precision rij,r0ij,eps0ij,fcont,fprimcont
5640 double precision x,x2,x4,delta
5644 if (x.lt.-1.0D0) then
5647 else if (x.le.1.0D0) then
5650 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
5651 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
5658 c------------------------------------------------------------------------------
5659 subroutine splinthet(theti,delta,ss,ssder)
5660 implicit real*8 (a-h,o-z)
5661 include 'DIMENSIONS'
5662 include 'COMMON.VAR'
5663 include 'COMMON.GEO'
5666 if (theti.gt.pipol) then
5667 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
5669 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
5674 c------------------------------------------------------------------------------
5675 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
5677 double precision x,x0,delta,f0,f1,fprim0,f,fprim
5678 double precision ksi,ksi2,ksi3,a1,a2,a3
5679 a1=fprim0*delta/(f1-f0)
5685 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
5686 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
5689 c------------------------------------------------------------------------------
5690 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
5692 double precision x,x0,delta,f0x,f1x,fprim0x,fx
5693 double precision ksi,ksi2,ksi3,a1,a2,a3
5698 a2=3*(f1x-f0x)-2*fprim0x*delta
5699 a3=fprim0x*delta-2*(f1x-f0x)
5700 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
5703 C-----------------------------------------------------------------------------
5705 C-----------------------------------------------------------------------------
5706 subroutine etor(etors,edihcnstr)
5707 implicit real*8 (a-h,o-z)
5708 include 'DIMENSIONS'
5709 include 'COMMON.VAR'
5710 include 'COMMON.GEO'
5711 include 'COMMON.LOCAL'
5712 include 'COMMON.TORSION'
5713 include 'COMMON.INTERACT'
5714 include 'COMMON.DERIV'
5715 include 'COMMON.CHAIN'
5716 include 'COMMON.NAMES'
5717 include 'COMMON.IOUNITS'
5718 include 'COMMON.FFIELD'
5719 include 'COMMON.TORCNSTR'
5720 include 'COMMON.CONTROL'
5722 C Set lprn=.true. for debugging
5726 do i=iphi_start,iphi_end
5728 if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
5729 & .or. itype(i).eq.ntyp1) cycle
5730 itori=itortyp(itype(i-2))
5731 itori1=itortyp(itype(i-1))
5734 C Proline-Proline pair is a special case...
5735 if (itori.eq.3 .and. itori1.eq.3) then
5736 if (phii.gt.-dwapi3) then
5738 fac=1.0D0/(1.0D0-cosphi)
5739 etorsi=v1(1,3,3)*fac
5740 etorsi=etorsi+etorsi
5741 etors=etors+etorsi-v1(1,3,3)
5742 if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
5743 gloci=gloci-3*fac*etorsi*dsin(3*phii)
5746 v1ij=v1(j+1,itori,itori1)
5747 v2ij=v2(j+1,itori,itori1)
5750 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5751 if (energy_dec) etors_ii=etors_ii+
5752 & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5753 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5757 v1ij=v1(j,itori,itori1)
5758 v2ij=v2(j,itori,itori1)
5761 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5762 if (energy_dec) etors_ii=etors_ii+
5763 & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
5764 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5767 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5770 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5771 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5772 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
5773 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5774 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5776 ! 6/20/98 - dihedral angle constraints
5779 itori=idih_constr(i)
5782 if (difi.gt.drange(i)) then
5784 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5785 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5786 else if (difi.lt.-drange(i)) then
5788 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5789 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5791 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
5792 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5794 ! write (iout,*) 'edihcnstr',edihcnstr
5797 c------------------------------------------------------------------------------
5798 subroutine etor_d(etors_d)
5802 c----------------------------------------------------------------------------
5804 subroutine etor(etors,edihcnstr)
5805 implicit real*8 (a-h,o-z)
5806 include 'DIMENSIONS'
5807 include 'COMMON.VAR'
5808 include 'COMMON.GEO'
5809 include 'COMMON.LOCAL'
5810 include 'COMMON.TORSION'
5811 include 'COMMON.INTERACT'
5812 include 'COMMON.DERIV'
5813 include 'COMMON.CHAIN'
5814 include 'COMMON.NAMES'
5815 include 'COMMON.IOUNITS'
5816 include 'COMMON.FFIELD'
5817 include 'COMMON.TORCNSTR'
5818 include 'COMMON.CONTROL'
5820 C Set lprn=.true. for debugging
5824 do i=iphi_start,iphi_end
5825 if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
5826 & .or. itype(i).eq.ntyp1) cycle
5828 if (iabs(itype(i)).eq.20) then
5833 itori=itortyp(itype(i-2))
5834 itori1=itortyp(itype(i-1))
5837 C Regular cosine and sine terms
5838 do j=1,nterm(itori,itori1,iblock)
5839 v1ij=v1(j,itori,itori1,iblock)
5840 v2ij=v2(j,itori,itori1,iblock)
5843 etors=etors+v1ij*cosphi+v2ij*sinphi
5844 if (energy_dec) etors_ii=etors_ii+
5845 & v1ij*cosphi+v2ij*sinphi
5846 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
5850 C E = SUM ----------------------------------- - v1
5851 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
5853 cosphi=dcos(0.5d0*phii)
5854 sinphi=dsin(0.5d0*phii)
5855 do j=1,nlor(itori,itori1,iblock)
5856 vl1ij=vlor1(j,itori,itori1)
5857 vl2ij=vlor2(j,itori,itori1)
5858 vl3ij=vlor3(j,itori,itori1)
5859 pom=vl2ij*cosphi+vl3ij*sinphi
5860 pom1=1.0d0/(pom*pom+1.0d0)
5861 etors=etors+vl1ij*pom1
5862 if (energy_dec) etors_ii=etors_ii+
5865 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
5867 C Subtract the constant term
5868 etors=etors-v0(itori,itori1,iblock)
5869 if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
5870 & 'etor',i,etors_ii-v0(itori,itori1,iblock)
5872 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
5873 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
5874 & (v1(j,itori,itori1,iblock),j=1,6),
5875 & (v2(j,itori,itori1,iblock),j=1,6)
5876 gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
5877 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
5879 ! 6/20/98 - dihedral angle constraints
5881 c do i=1,ndih_constr
5882 do i=idihconstr_start,idihconstr_end
5883 itori=idih_constr(i)
5885 difi=pinorm(phii-phi0(i))
5886 if (difi.gt.drange(i)) then
5888 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5889 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5890 else if (difi.lt.-drange(i)) then
5892 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
5893 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
5897 cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
5898 cd & rad2deg*phi0(i), rad2deg*drange(i),
5899 cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
5901 cd write (iout,*) 'edihcnstr',edihcnstr
5904 c----------------------------------------------------------------------------
5905 subroutine etor_d(etors_d)
5906 C 6/23/01 Compute double torsional energy
5907 implicit real*8 (a-h,o-z)
5908 include 'DIMENSIONS'
5909 include 'COMMON.VAR'
5910 include 'COMMON.GEO'
5911 include 'COMMON.LOCAL'
5912 include 'COMMON.TORSION'
5913 include 'COMMON.INTERACT'
5914 include 'COMMON.DERIV'
5915 include 'COMMON.CHAIN'
5916 include 'COMMON.NAMES'
5917 include 'COMMON.IOUNITS'
5918 include 'COMMON.FFIELD'
5919 include 'COMMON.TORCNSTR'
5921 C Set lprn=.true. for debugging
5925 c write(iout,*) "a tu??"
5926 do i=iphid_start,iphid_end
5927 if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
5928 & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
5929 itori=itortyp(itype(i-2))
5930 itori1=itortyp(itype(i-1))
5931 itori2=itortyp(itype(i))
5937 if (iabs(itype(i+1)).eq.20) iblock=2
5939 C Regular cosine and sine terms
5940 do j=1,ntermd_1(itori,itori1,itori2,iblock)
5941 v1cij=v1c(1,j,itori,itori1,itori2,iblock)
5942 v1sij=v1s(1,j,itori,itori1,itori2,iblock)
5943 v2cij=v1c(2,j,itori,itori1,itori2,iblock)
5944 v2sij=v1s(2,j,itori,itori1,itori2,iblock)
5945 cosphi1=dcos(j*phii)
5946 sinphi1=dsin(j*phii)
5947 cosphi2=dcos(j*phii1)
5948 sinphi2=dsin(j*phii1)
5949 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
5950 & v2cij*cosphi2+v2sij*sinphi2
5951 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
5952 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
5954 do k=2,ntermd_2(itori,itori1,itori2,iblock)
5956 v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
5957 v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
5958 v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
5959 v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
5960 cosphi1p2=dcos(l*phii+(k-l)*phii1)
5961 cosphi1m2=dcos(l*phii-(k-l)*phii1)
5962 sinphi1p2=dsin(l*phii+(k-l)*phii1)
5963 sinphi1m2=dsin(l*phii-(k-l)*phii1)
5964 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
5965 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
5966 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
5967 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
5968 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
5969 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
5972 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
5973 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
5978 c------------------------------------------------------------------------------
5979 subroutine eback_sc_corr(esccor)
5980 c 7/21/2007 Correlations between the backbone-local and side-chain-local
5981 c conformational states; temporarily implemented as differences
5982 c between UNRES torsional potentials (dependent on three types of
5983 c residues) and the torsional potentials dependent on all 20 types
5984 c of residues computed from AM1 energy surfaces of terminally-blocked
5985 c amino-acid residues.
5986 implicit real*8 (a-h,o-z)
5987 include 'DIMENSIONS'
5988 include 'COMMON.VAR'
5989 include 'COMMON.GEO'
5990 include 'COMMON.LOCAL'
5991 include 'COMMON.TORSION'
5992 include 'COMMON.SCCOR'
5993 include 'COMMON.INTERACT'
5994 include 'COMMON.DERIV'
5995 include 'COMMON.CHAIN'
5996 include 'COMMON.NAMES'
5997 include 'COMMON.IOUNITS'
5998 include 'COMMON.FFIELD'
5999 include 'COMMON.CONTROL'
6001 C Set lprn=.true. for debugging
6004 c write (iout,*) "EBACK_SC_COR",itau_start,itau_end
6006 do i=itau_start,itau_end
6007 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
6009 isccori=isccortyp(itype(i-2))
6010 isccori1=isccortyp(itype(i-1))
6011 c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
6013 do intertyp=1,3 !intertyp
6014 cc Added 09 May 2012 (Adasko)
6015 cc Intertyp means interaction type of backbone mainchain correlation:
6016 c 1 = SC...Ca...Ca...Ca
6017 c 2 = Ca...Ca...Ca...SC
6018 c 3 = SC...Ca...Ca...SCi
6020 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
6021 & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
6022 & (itype(i-1).eq.ntyp1)))
6023 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
6024 & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
6025 & .or.(itype(i).eq.ntyp1)))
6026 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
6027 & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
6028 & (itype(i-3).eq.ntyp1)))) cycle
6029 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
6030 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
6032 do j=1,nterm_sccor(isccori,isccori1)
6033 v1ij=v1sccor(j,intertyp,isccori,isccori1)
6034 v2ij=v2sccor(j,intertyp,isccori,isccori1)
6035 cosphi=dcos(j*tauangle(intertyp,i))
6036 sinphi=dsin(j*tauangle(intertyp,i))
6037 esccor=esccor+v1ij*cosphi+v2ij*sinphi
6038 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
6040 c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
6041 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
6043 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
6044 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
6045 & (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
6046 & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
6047 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
6053 c----------------------------------------------------------------------------
6054 subroutine multibody(ecorr)
6055 C This subroutine calculates multi-body contributions to energy following
6056 C the idea of Skolnick et al. If side chains I and J make a contact and
6057 C at the same time side chains I+1 and J+1 make a contact, an extra
6058 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
6059 implicit real*8 (a-h,o-z)
6060 include 'DIMENSIONS'
6061 include 'COMMON.IOUNITS'
6062 include 'COMMON.DERIV'
6063 include 'COMMON.INTERACT'
6064 include 'COMMON.CONTACTS'
6065 double precision gx(3),gx1(3)
6068 C Set lprn=.true. for debugging
6072 write (iout,'(a)') 'Contact function values:'
6074 write (iout,'(i2,20(1x,i2,f10.5))')
6075 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
6090 num_conti=num_cont(i)
6091 num_conti1=num_cont(i1)
6096 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
6097 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6098 cd & ' ishift=',ishift
6099 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
6100 C The system gains extra energy.
6101 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
6102 endif ! j1==j+-ishift
6111 c------------------------------------------------------------------------------
6112 double precision function esccorr(i,j,k,l,jj,kk)
6113 implicit real*8 (a-h,o-z)
6114 include 'DIMENSIONS'
6115 include 'COMMON.IOUNITS'
6116 include 'COMMON.DERIV'
6117 include 'COMMON.INTERACT'
6118 include 'COMMON.CONTACTS'
6119 double precision gx(3),gx1(3)
6124 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
6125 C Calculate the multi-body contribution to energy.
6126 C Calculate multi-body contributions to the gradient.
6127 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
6128 cd & k,l,(gacont(m,kk,k),m=1,3)
6130 gx(m) =ekl*gacont(m,jj,i)
6131 gx1(m)=eij*gacont(m,kk,k)
6132 gradxorr(m,i)=gradxorr(m,i)-gx(m)
6133 gradxorr(m,j)=gradxorr(m,j)+gx(m)
6134 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
6135 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
6139 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
6144 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
6150 c------------------------------------------------------------------------------
6151 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
6152 C This subroutine calculates multi-body contributions to hydrogen-bonding
6153 implicit real*8 (a-h,o-z)
6154 include 'DIMENSIONS'
6155 include 'COMMON.IOUNITS'
6158 parameter (max_cont=maxconts)
6159 parameter (max_dim=26)
6160 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6161 double precision zapas(max_dim,maxconts,max_fg_procs),
6162 & zapas_recv(max_dim,maxconts,max_fg_procs)
6163 common /przechowalnia/ zapas
6164 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6165 & status_array(MPI_STATUS_SIZE,maxconts*2)
6167 include 'COMMON.SETUP'
6168 include 'COMMON.FFIELD'
6169 include 'COMMON.DERIV'
6170 include 'COMMON.INTERACT'
6171 include 'COMMON.CONTACTS'
6172 include 'COMMON.CONTROL'
6173 include 'COMMON.LOCAL'
6174 double precision gx(3),gx1(3),time00
6177 C Set lprn=.true. for debugging
6182 if (nfgtasks.le.1) goto 30
6184 write (iout,'(a)') 'Contact function values before RECEIVE:'
6186 write (iout,'(2i3,50(1x,i2,f5.2))')
6187 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6188 & j=1,num_cont_hb(i))
6192 do i=1,ntask_cont_from
6195 do i=1,ntask_cont_to
6198 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6200 C Make the list of contacts to send to send to other procesors
6201 c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
6203 do i=iturn3_start,iturn3_end
6204 c write (iout,*) "make contact list turn3",i," num_cont",
6206 call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
6208 do i=iturn4_start,iturn4_end
6209 c write (iout,*) "make contact list turn4",i," num_cont",
6211 call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
6215 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6217 do j=1,num_cont_hb(i)
6220 iproc=iint_sent_local(k,jjc,ii)
6221 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6222 if (iproc.gt.0) then
6223 ncont_sent(iproc)=ncont_sent(iproc)+1
6224 nn=ncont_sent(iproc)
6226 zapas(2,nn,iproc)=jjc
6227 zapas(3,nn,iproc)=facont_hb(j,i)
6228 zapas(4,nn,iproc)=ees0p(j,i)
6229 zapas(5,nn,iproc)=ees0m(j,i)
6230 zapas(6,nn,iproc)=gacont_hbr(1,j,i)
6231 zapas(7,nn,iproc)=gacont_hbr(2,j,i)
6232 zapas(8,nn,iproc)=gacont_hbr(3,j,i)
6233 zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
6234 zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
6235 zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
6236 zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
6237 zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
6238 zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
6239 zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
6240 zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
6241 zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
6242 zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
6243 zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
6244 zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
6245 zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
6246 zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
6247 zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
6248 zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
6249 zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
6250 zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
6257 & "Numbers of contacts to be sent to other processors",
6258 & (ncont_sent(i),i=1,ntask_cont_to)
6259 write (iout,*) "Contacts sent"
6260 do ii=1,ntask_cont_to
6262 iproc=itask_cont_to(ii)
6263 write (iout,*) nn," contacts to processor",iproc,
6264 & " of CONT_TO_COMM group"
6266 write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6274 CorrelID1=nfgtasks+fg_rank+1
6276 C Receive the numbers of needed contacts from other processors
6277 do ii=1,ntask_cont_from
6278 iproc=itask_cont_from(ii)
6280 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6281 & FG_COMM,req(ireq),IERR)
6283 c write (iout,*) "IRECV ended"
6285 C Send the number of contacts needed by other processors
6286 do ii=1,ntask_cont_to
6287 iproc=itask_cont_to(ii)
6289 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6290 & FG_COMM,req(ireq),IERR)
6292 c write (iout,*) "ISEND ended"
6293 c write (iout,*) "number of requests (nn)",ireq
6296 & call MPI_Waitall(ireq,req,status_array,ierr)
6298 c & "Numbers of contacts to be received from other processors",
6299 c & (ncont_recv(i),i=1,ntask_cont_from)
6303 do ii=1,ntask_cont_from
6304 iproc=itask_cont_from(ii)
6306 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6307 c & " of CONT_TO_COMM group"
6311 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6312 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6313 c write (iout,*) "ireq,req",ireq,req(ireq)
6316 C Send the contacts to processors that need them
6317 do ii=1,ntask_cont_to
6318 iproc=itask_cont_to(ii)
6320 c write (iout,*) nn," contacts to processor",iproc,
6321 c & " of CONT_TO_COMM group"
6324 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6325 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6326 c write (iout,*) "ireq,req",ireq,req(ireq)
6328 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6332 c write (iout,*) "number of requests (contacts)",ireq
6333 c write (iout,*) "req",(req(i),i=1,4)
6336 & call MPI_Waitall(ireq,req,status_array,ierr)
6337 do iii=1,ntask_cont_from
6338 iproc=itask_cont_from(iii)
6341 write (iout,*) "Received",nn," contacts from processor",iproc,
6342 & " of CONT_FROM_COMM group"
6345 write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
6350 ii=zapas_recv(1,i,iii)
6351 c Flag the received contacts to prevent double-counting
6352 jj=-zapas_recv(2,i,iii)
6353 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6355 nnn=num_cont_hb(ii)+1
6358 facont_hb(nnn,ii)=zapas_recv(3,i,iii)
6359 ees0p(nnn,ii)=zapas_recv(4,i,iii)
6360 ees0m(nnn,ii)=zapas_recv(5,i,iii)
6361 gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
6362 gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
6363 gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
6364 gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
6365 gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
6366 gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
6367 gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
6368 gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
6369 gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
6370 gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
6371 gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
6372 gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
6373 gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
6374 gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
6375 gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
6376 gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
6377 gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
6378 gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
6379 gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
6380 gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
6381 gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
6386 write (iout,'(a)') 'Contact function values after receive:'
6388 write (iout,'(2i3,50(1x,i3,f5.2))')
6389 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6390 & j=1,num_cont_hb(i))
6397 write (iout,'(a)') 'Contact function values:'
6399 write (iout,'(2i3,50(1x,i3,f5.2))')
6400 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6401 & j=1,num_cont_hb(i))
6405 C Remove the loop below after debugging !!!
6412 C Calculate the local-electrostatic correlation terms
6413 do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
6415 num_conti=num_cont_hb(i)
6416 num_conti1=num_cont_hb(i+1)
6423 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6424 c & ' jj=',jj,' kk=',kk
6425 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6426 & .or. j.lt.0 .and. j1.gt.0) .and.
6427 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6428 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6429 C The system gains extra energy.
6430 ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
6431 if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
6432 & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
6434 else if (j1.eq.j) then
6435 C Contacts I-J and I-(J+1) occur simultaneously.
6436 C The system loses extra energy.
6437 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
6442 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6443 c & ' jj=',jj,' kk=',kk
6445 C Contacts I-J and (I+1)-J occur simultaneously.
6446 C The system loses extra energy.
6447 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
6454 c------------------------------------------------------------------------------
6455 subroutine add_hb_contact(ii,jj,itask)
6456 implicit real*8 (a-h,o-z)
6457 include "DIMENSIONS"
6458 include "COMMON.IOUNITS"
6461 parameter (max_cont=maxconts)
6462 parameter (max_dim=26)
6463 include "COMMON.CONTACTS"
6464 double precision zapas(max_dim,maxconts,max_fg_procs),
6465 & zapas_recv(max_dim,maxconts,max_fg_procs)
6466 common /przechowalnia/ zapas
6467 integer i,j,ii,jj,iproc,itask(4),nn
6468 c write (iout,*) "itask",itask
6471 if (iproc.gt.0) then
6472 do j=1,num_cont_hb(ii)
6474 c write (iout,*) "i",ii," j",jj," jjc",jjc
6476 ncont_sent(iproc)=ncont_sent(iproc)+1
6477 nn=ncont_sent(iproc)
6478 zapas(1,nn,iproc)=ii
6479 zapas(2,nn,iproc)=jjc
6480 zapas(3,nn,iproc)=facont_hb(j,ii)
6481 zapas(4,nn,iproc)=ees0p(j,ii)
6482 zapas(5,nn,iproc)=ees0m(j,ii)
6483 zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
6484 zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
6485 zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
6486 zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
6487 zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
6488 zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
6489 zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
6490 zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
6491 zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
6492 zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
6493 zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
6494 zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
6495 zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
6496 zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
6497 zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
6498 zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
6499 zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
6500 zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
6501 zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
6502 zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
6503 zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
6511 c------------------------------------------------------------------------------
6512 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
6514 C This subroutine calculates multi-body contributions to hydrogen-bonding
6515 implicit real*8 (a-h,o-z)
6516 include 'DIMENSIONS'
6517 include 'COMMON.IOUNITS'
6520 parameter (max_cont=maxconts)
6521 parameter (max_dim=70)
6522 integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
6523 double precision zapas(max_dim,maxconts,max_fg_procs),
6524 & zapas_recv(max_dim,maxconts,max_fg_procs)
6525 common /przechowalnia/ zapas
6526 integer status(MPI_STATUS_SIZE),req(maxconts*2),
6527 & status_array(MPI_STATUS_SIZE,maxconts*2)
6529 include 'COMMON.SETUP'
6530 include 'COMMON.FFIELD'
6531 include 'COMMON.DERIV'
6532 include 'COMMON.LOCAL'
6533 include 'COMMON.INTERACT'
6534 include 'COMMON.CONTACTS'
6535 include 'COMMON.CHAIN'
6536 include 'COMMON.CONTROL'
6537 double precision gx(3),gx1(3)
6538 integer num_cont_hb_old(maxres)
6540 double precision eello4,eello5,eelo6,eello_turn6
6541 external eello4,eello5,eello6,eello_turn6
6542 C Set lprn=.true. for debugging
6547 num_cont_hb_old(i)=num_cont_hb(i)
6551 if (nfgtasks.le.1) goto 30
6553 write (iout,'(a)') 'Contact function values before RECEIVE:'
6555 write (iout,'(2i3,50(1x,i2,f5.2))')
6556 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
6557 & j=1,num_cont_hb(i))
6561 do i=1,ntask_cont_from
6564 do i=1,ntask_cont_to
6567 c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
6569 C Make the list of contacts to send to send to other procesors
6570 do i=iturn3_start,iturn3_end
6571 c write (iout,*) "make contact list turn3",i," num_cont",
6573 call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
6575 do i=iturn4_start,iturn4_end
6576 c write (iout,*) "make contact list turn4",i," num_cont",
6578 call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
6582 c write (iout,*) "make contact list longrange",i,ii," num_cont",
6584 do j=1,num_cont_hb(i)
6587 iproc=iint_sent_local(k,jjc,ii)
6588 c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
6589 if (iproc.ne.0) then
6590 ncont_sent(iproc)=ncont_sent(iproc)+1
6591 nn=ncont_sent(iproc)
6593 zapas(2,nn,iproc)=jjc
6594 zapas(3,nn,iproc)=d_cont(j,i)
6598 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
6603 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
6611 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
6622 & "Numbers of contacts to be sent to other processors",
6623 & (ncont_sent(i),i=1,ntask_cont_to)
6624 write (iout,*) "Contacts sent"
6625 do ii=1,ntask_cont_to
6627 iproc=itask_cont_to(ii)
6628 write (iout,*) nn," contacts to processor",iproc,
6629 & " of CONT_TO_COMM group"
6631 write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
6639 CorrelID1=nfgtasks+fg_rank+1
6641 C Receive the numbers of needed contacts from other processors
6642 do ii=1,ntask_cont_from
6643 iproc=itask_cont_from(ii)
6645 call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
6646 & FG_COMM,req(ireq),IERR)
6648 c write (iout,*) "IRECV ended"
6650 C Send the number of contacts needed by other processors
6651 do ii=1,ntask_cont_to
6652 iproc=itask_cont_to(ii)
6654 call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
6655 & FG_COMM,req(ireq),IERR)
6657 c write (iout,*) "ISEND ended"
6658 c write (iout,*) "number of requests (nn)",ireq
6661 & call MPI_Waitall(ireq,req,status_array,ierr)
6663 c & "Numbers of contacts to be received from other processors",
6664 c & (ncont_recv(i),i=1,ntask_cont_from)
6668 do ii=1,ntask_cont_from
6669 iproc=itask_cont_from(ii)
6671 c write (iout,*) "Receiving",nn," contacts from processor",iproc,
6672 c & " of CONT_TO_COMM group"
6676 call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
6677 & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6678 c write (iout,*) "ireq,req",ireq,req(ireq)
6681 C Send the contacts to processors that need them
6682 do ii=1,ntask_cont_to
6683 iproc=itask_cont_to(ii)
6685 c write (iout,*) nn," contacts to processor",iproc,
6686 c & " of CONT_TO_COMM group"
6689 call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
6690 & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
6691 c write (iout,*) "ireq,req",ireq,req(ireq)
6693 c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
6697 c write (iout,*) "number of requests (contacts)",ireq
6698 c write (iout,*) "req",(req(i),i=1,4)
6701 & call MPI_Waitall(ireq,req,status_array,ierr)
6702 do iii=1,ntask_cont_from
6703 iproc=itask_cont_from(iii)
6706 write (iout,*) "Received",nn," contacts from processor",iproc,
6707 & " of CONT_FROM_COMM group"
6710 write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
6715 ii=zapas_recv(1,i,iii)
6716 c Flag the received contacts to prevent double-counting
6717 jj=-zapas_recv(2,i,iii)
6718 c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
6720 nnn=num_cont_hb(ii)+1
6723 d_cont(nnn,ii)=zapas_recv(3,i,iii)
6727 grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
6732 a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
6740 a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
6749 write (iout,'(a)') 'Contact function values after receive:'
6751 write (iout,'(2i3,50(1x,i3,5f6.3))')
6752 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6753 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6760 write (iout,'(a)') 'Contact function values:'
6762 write (iout,'(2i3,50(1x,i2,5f6.3))')
6763 & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
6764 & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
6770 C Remove the loop below after debugging !!!
6777 C Calculate the dipole-dipole interaction energies
6778 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
6779 do i=iatel_s,iatel_e+1
6780 num_conti=num_cont_hb(i)
6789 C Calculate the local-electrostatic correlation terms
6790 c write (iout,*) "gradcorr5 in eello5 before loop"
6792 c write (iout,'(i5,3f10.5)')
6793 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6795 do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
6796 c write (iout,*) "corr loop i",i
6798 num_conti=num_cont_hb(i)
6799 num_conti1=num_cont_hb(i+1)
6806 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
6807 c & ' jj=',jj,' kk=',kk
6808 c if (j1.eq.j+1 .or. j1.eq.j-1) then
6809 if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
6810 & .or. j.lt.0 .and. j1.gt.0) .and.
6811 & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
6812 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
6813 C The system gains extra energy.
6815 sqd1=dsqrt(d_cont(jj,i))
6816 sqd2=dsqrt(d_cont(kk,i1))
6817 sred_geom = sqd1*sqd2
6818 IF (sred_geom.lt.cutoff_corr) THEN
6819 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
6821 cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
6822 cd & ' jj=',jj,' kk=',kk
6823 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
6824 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
6826 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
6827 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
6830 cd write (iout,*) 'sred_geom=',sred_geom,
6831 cd & ' ekont=',ekont,' fprim=',fprimcont,
6832 cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
6833 cd write (iout,*) "g_contij",g_contij
6834 cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
6835 cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
6836 call calc_eello(i,jp,i+1,jp1,jj,kk)
6837 if (wcorr4.gt.0.0d0)
6838 & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
6839 if (energy_dec.and.wcorr4.gt.0.0d0)
6840 1 write (iout,'(a6,4i5,0pf7.3)')
6841 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
6842 c write (iout,*) "gradcorr5 before eello5"
6844 c write (iout,'(i5,3f10.5)')
6845 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6847 if (wcorr5.gt.0.0d0)
6848 & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
6849 c write (iout,*) "gradcorr5 after eello5"
6851 c write (iout,'(i5,3f10.5)')
6852 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6854 if (energy_dec.and.wcorr5.gt.0.0d0)
6855 1 write (iout,'(a6,4i5,0pf7.3)')
6856 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
6857 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
6858 cd write(2,*)'ijkl',i,jp,i+1,jp1
6859 if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
6860 & .or. wturn6.eq.0.0d0))then
6861 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
6862 ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
6863 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6864 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
6865 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
6866 cd & 'ecorr6=',ecorr6
6867 cd write (iout,'(4e15.5)') sred_geom,
6868 cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
6869 cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
6870 cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
6871 else if (wturn6.gt.0.0d0
6872 & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
6873 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
6874 eturn6=eturn6+eello_turn6(i,jj,kk)
6875 if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
6876 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
6877 cd write (2,*) 'multibody_eello:eturn6',eturn6
6886 num_cont_hb(i)=num_cont_hb_old(i)
6888 c write (iout,*) "gradcorr5 in eello5"
6890 c write (iout,'(i5,3f10.5)')
6891 c & iii,(gradcorr5(jjj,iii),jjj=1,3)
6895 c------------------------------------------------------------------------------
6896 subroutine add_hb_contact_eello(ii,jj,itask)
6897 implicit real*8 (a-h,o-z)
6898 include "DIMENSIONS"
6899 include "COMMON.IOUNITS"
6902 parameter (max_cont=maxconts)
6903 parameter (max_dim=70)
6904 include "COMMON.CONTACTS"
6905 double precision zapas(max_dim,maxconts,max_fg_procs),
6906 & zapas_recv(max_dim,maxconts,max_fg_procs)
6907 common /przechowalnia/ zapas
6908 integer i,j,ii,jj,iproc,itask(4),nn
6909 c write (iout,*) "itask",itask
6912 if (iproc.gt.0) then
6913 do j=1,num_cont_hb(ii)
6915 c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
6917 ncont_sent(iproc)=ncont_sent(iproc)+1
6918 nn=ncont_sent(iproc)
6919 zapas(1,nn,iproc)=ii
6920 zapas(2,nn,iproc)=jjc
6921 zapas(3,nn,iproc)=d_cont(j,ii)
6925 zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
6930 zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
6938 zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
6950 c------------------------------------------------------------------------------
6951 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
6952 implicit real*8 (a-h,o-z)
6953 include 'DIMENSIONS'
6954 include 'COMMON.IOUNITS'
6955 include 'COMMON.DERIV'
6956 include 'COMMON.INTERACT'
6957 include 'COMMON.CONTACTS'
6958 double precision gx(3),gx1(3)
6968 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
6969 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
6970 C Following 4 lines for diagnostics.
6975 c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
6976 c & 'Contacts ',i,j,
6977 c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
6978 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
6980 C Calculate the multi-body contribution to energy.
6981 c ecorr=ecorr+ekont*ees
6982 C Calculate multi-body contributions to the gradient.
6983 coeffpees0pij=coeffp*ees0pij
6984 coeffmees0mij=coeffm*ees0mij
6985 coeffpees0pkl=coeffp*ees0pkl
6986 coeffmees0mkl=coeffm*ees0mkl
6988 cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
6989 gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
6990 & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
6991 & coeffmees0mkl*gacontm_hb1(ll,jj,i))
6992 gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
6993 & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
6994 & coeffmees0mkl*gacontm_hb2(ll,jj,i))
6995 cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
6996 gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
6997 & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
6998 & coeffmees0mij*gacontm_hb1(ll,kk,k))
6999 gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
7000 & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
7001 & coeffmees0mij*gacontm_hb2(ll,kk,k))
7002 gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
7003 & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
7004 & coeffmees0mkl*gacontm_hb3(ll,jj,i))
7005 gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
7006 gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
7007 gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
7008 & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
7009 & coeffmees0mij*gacontm_hb3(ll,kk,k))
7010 gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
7011 gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
7012 c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
7017 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7018 cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
7019 cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
7020 cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
7025 cgrad gradcorr(ll,m)=gradcorr(ll,m)+
7026 cgrad & ees*eij*gacont_hbr(ll,kk,k)-
7027 cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
7028 cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
7031 c write (iout,*) "ehbcorr",ekont*ees
7036 C---------------------------------------------------------------------------
7037 subroutine dipole(i,j,jj)
7038 implicit real*8 (a-h,o-z)
7039 include 'DIMENSIONS'
7040 include 'COMMON.IOUNITS'
7041 include 'COMMON.CHAIN'
7042 include 'COMMON.FFIELD'
7043 include 'COMMON.DERIV'
7044 include 'COMMON.INTERACT'
7045 include 'COMMON.CONTACTS'
7046 include 'COMMON.TORSION'
7047 include 'COMMON.VAR'
7048 include 'COMMON.GEO'
7049 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
7051 iti1 = itortyp(itype(i+1))
7052 if (j.lt.nres-1) then
7053 itj1 = itortyp(itype(j+1))
7058 dipi(iii,1)=Ub2(iii,i)
7059 dipderi(iii)=Ub2der(iii,i)
7060 dipi(iii,2)=b1(iii,i+1)
7061 dipj(iii,1)=Ub2(iii,j)
7062 dipderj(iii)=Ub2der(iii,j)
7063 dipj(iii,2)=b1(iii,j+1)
7067 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
7070 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7077 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
7081 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
7086 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
7087 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
7089 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
7091 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
7093 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
7098 C---------------------------------------------------------------------------
7099 subroutine calc_eello(i,j,k,l,jj,kk)
7101 C This subroutine computes matrices and vectors needed to calculate
7102 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
7104 implicit real*8 (a-h,o-z)
7105 include 'DIMENSIONS'
7106 include 'COMMON.IOUNITS'
7107 include 'COMMON.CHAIN'
7108 include 'COMMON.DERIV'
7109 include 'COMMON.INTERACT'
7110 include 'COMMON.CONTACTS'
7111 include 'COMMON.TORSION'
7112 include 'COMMON.VAR'
7113 include 'COMMON.GEO'
7114 include 'COMMON.FFIELD'
7115 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
7116 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
7119 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
7120 cd & ' jj=',jj,' kk=',kk
7121 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
7122 cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
7123 cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
7126 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
7127 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
7130 call transpose2(aa1(1,1),aa1t(1,1))
7131 call transpose2(aa2(1,1),aa2t(1,1))
7134 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
7135 & aa1tder(1,1,lll,kkk))
7136 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
7137 & aa2tder(1,1,lll,kkk))
7141 C parallel orientation of the two CA-CA-CA frames.
7143 iti=itortyp(itype(i))
7147 itk1=itortyp(itype(k+1))
7148 itj=itortyp(itype(j))
7149 if (l.lt.nres-1) then
7150 itl1=itortyp(itype(l+1))
7154 C A1 kernel(j+1) A2T
7156 cd write (iout,'(3f10.5,5x,3f10.5)')
7157 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
7159 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7160 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
7161 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7162 C Following matrices are needed only for 6-th order cumulants
7163 IF (wcorr6.gt.0.0d0) THEN
7164 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7165 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
7166 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7167 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7168 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
7169 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7170 & ADtEAderx(1,1,1,1,1,1))
7172 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7173 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
7174 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7175 & ADtEA1derx(1,1,1,1,1,1))
7177 C End 6-th order cumulants
7180 cd write (2,*) 'In calc_eello6'
7182 cd write (2,*) 'iii=',iii
7184 cd write (2,*) 'kkk=',kkk
7186 cd write (2,'(3(2f10.5),5x)')
7187 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
7192 call transpose2(EUgder(1,1,k),auxmat(1,1))
7193 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7194 call transpose2(EUg(1,1,k),auxmat(1,1))
7195 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7196 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7200 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7201 & EAEAderx(1,1,lll,kkk,iii,1))
7205 C A1T kernel(i+1) A2
7206 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7207 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
7208 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7209 C Following matrices are needed only for 6-th order cumulants
7210 IF (wcorr6.gt.0.0d0) THEN
7211 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7212 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
7213 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7214 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7215 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
7216 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7217 & ADtEAderx(1,1,1,1,1,2))
7218 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
7219 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
7220 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7221 & ADtEA1derx(1,1,1,1,1,2))
7223 C End 6-th order cumulants
7224 call transpose2(EUgder(1,1,l),auxmat(1,1))
7225 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
7226 call transpose2(EUg(1,1,l),auxmat(1,1))
7227 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7228 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7232 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7233 & EAEAderx(1,1,lll,kkk,iii,2))
7238 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7239 C They are needed only when the fifth- or the sixth-order cumulants are
7241 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
7242 call transpose2(AEA(1,1,1),auxmat(1,1))
7243 call matvec2(auxmat(1,1),b1(1,i),AEAb1(1,1,1))
7244 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7245 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7246 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7247 call matvec2(auxmat(1,1),b1(1,i),AEAb1derg(1,1,1))
7248 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7249 call matvec2(AEA(1,1,1),b1(1,k+1),AEAb1(1,2,1))
7250 call matvec2(AEAderg(1,1,1),b1(1,k+1),AEAb1derg(1,2,1))
7251 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7252 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7253 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7254 call transpose2(AEA(1,1,2),auxmat(1,1))
7255 call matvec2(auxmat(1,1),b1(1,j),AEAb1(1,1,2))
7256 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
7257 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
7258 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7259 call matvec2(auxmat(1,1),b1(1,j),AEAb1derg(1,1,2))
7260 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
7261 call matvec2(AEA(1,1,2),b1(1,l+1),AEAb1(1,2,2))
7262 call matvec2(AEAderg(1,1,2),b1(1,l+1),AEAb1derg(1,2,2))
7263 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
7264 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
7265 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
7266 C Calculate the Cartesian derivatives of the vectors.
7270 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7271 call matvec2(auxmat(1,1),b1(1,i),
7272 & AEAb1derx(1,lll,kkk,iii,1,1))
7273 call matvec2(auxmat(1,1),Ub2(1,i),
7274 & AEAb2derx(1,lll,kkk,iii,1,1))
7275 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,k+1),
7276 & AEAb1derx(1,lll,kkk,iii,2,1))
7277 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7278 & AEAb2derx(1,lll,kkk,iii,2,1))
7279 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7280 call matvec2(auxmat(1,1),b1(1,j),
7281 & AEAb1derx(1,lll,kkk,iii,1,2))
7282 call matvec2(auxmat(1,1),Ub2(1,j),
7283 & AEAb2derx(1,lll,kkk,iii,1,2))
7284 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,l+1),
7285 & AEAb1derx(1,lll,kkk,iii,2,2))
7286 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
7287 & AEAb2derx(1,lll,kkk,iii,2,2))
7294 C Antiparallel orientation of the two CA-CA-CA frames.
7296 iti=itortyp(itype(i))
7300 itk1=itortyp(itype(k+1))
7301 itl=itortyp(itype(l))
7302 itj=itortyp(itype(j))
7303 if (j.lt.nres-1) then
7304 itj1=itortyp(itype(j+1))
7308 C A2 kernel(j-1)T A1T
7309 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7310 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
7311 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
7312 C Following matrices are needed only for 6-th order cumulants
7313 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7314 & j.eq.i+4 .and. l.eq.i+3)) THEN
7315 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7316 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
7317 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
7318 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7319 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
7320 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
7321 & ADtEAderx(1,1,1,1,1,1))
7322 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
7323 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
7324 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
7325 & ADtEA1derx(1,1,1,1,1,1))
7327 C End 6-th order cumulants
7328 call transpose2(EUgder(1,1,k),auxmat(1,1))
7329 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
7330 call transpose2(EUg(1,1,k),auxmat(1,1))
7331 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
7332 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
7336 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7337 & EAEAderx(1,1,lll,kkk,iii,1))
7341 C A2T kernel(i+1)T A1
7342 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7343 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
7344 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
7345 C Following matrices are needed only for 6-th order cumulants
7346 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
7347 & j.eq.i+4 .and. l.eq.i+3)) THEN
7348 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7349 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
7350 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
7351 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7352 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
7353 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
7354 & ADtEAderx(1,1,1,1,1,2))
7355 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
7356 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
7357 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
7358 & ADtEA1derx(1,1,1,1,1,2))
7360 C End 6-th order cumulants
7361 call transpose2(EUgder(1,1,j),auxmat(1,1))
7362 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
7363 call transpose2(EUg(1,1,j),auxmat(1,1))
7364 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
7365 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
7369 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7370 & EAEAderx(1,1,lll,kkk,iii,2))
7375 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
7376 C They are needed only when the fifth- or the sixth-order cumulants are
7378 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
7379 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
7380 call transpose2(AEA(1,1,1),auxmat(1,1))
7381 call matvec2(auxmat(1,1),b1(1,i),AEAb1(1,1,1))
7382 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
7383 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
7384 call transpose2(AEAderg(1,1,1),auxmat(1,1))
7385 call matvec2(auxmat(1,1),b1(1,i),AEAb1derg(1,1,1))
7386 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
7387 call matvec2(AEA(1,1,1),b1(1,k+1),AEAb1(1,2,1))
7388 call matvec2(AEAderg(1,1,1),b1(1,k+1),AEAb1derg(1,2,1))
7389 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
7390 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
7391 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
7392 call transpose2(AEA(1,1,2),auxmat(1,1))
7393 call matvec2(auxmat(1,1),b1(1,j+1),AEAb1(1,1,2))
7394 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
7395 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
7396 call transpose2(AEAderg(1,1,2),auxmat(1,1))
7397 call matvec2(auxmat(1,1),b1(1,l),AEAb1(1,1,2))
7398 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
7399 call matvec2(AEA(1,1,2),b1(1,j+1),AEAb1(1,2,2))
7400 call matvec2(AEAderg(1,1,2),b1(1,j+1),AEAb1derg(1,2,2))
7401 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
7402 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
7403 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
7404 C Calculate the Cartesian derivatives of the vectors.
7408 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
7409 call matvec2(auxmat(1,1),b1(1,i),
7410 & AEAb1derx(1,lll,kkk,iii,1,1))
7411 call matvec2(auxmat(1,1),Ub2(1,i),
7412 & AEAb2derx(1,lll,kkk,iii,1,1))
7413 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,k+1),
7414 & AEAb1derx(1,lll,kkk,iii,2,1))
7415 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
7416 & AEAb2derx(1,lll,kkk,iii,2,1))
7417 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
7418 call matvec2(auxmat(1,1),b1(1,l),
7419 & AEAb1derx(1,lll,kkk,iii,1,2))
7420 call matvec2(auxmat(1,1),Ub2(1,l),
7421 & AEAb2derx(1,lll,kkk,iii,1,2))
7422 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,j+1),
7423 & AEAb1derx(1,lll,kkk,iii,2,2))
7424 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
7425 & AEAb2derx(1,lll,kkk,iii,2,2))
7434 C---------------------------------------------------------------------------
7435 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
7436 & KK,KKderg,AKA,AKAderg,AKAderx)
7440 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
7441 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
7442 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
7447 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
7449 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
7452 cd if (lprn) write (2,*) 'In kernel'
7454 cd if (lprn) write (2,*) 'kkk=',kkk
7456 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
7457 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
7459 cd write (2,*) 'lll=',lll
7460 cd write (2,*) 'iii=1'
7462 cd write (2,'(3(2f10.5),5x)')
7463 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
7466 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
7467 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
7469 cd write (2,*) 'lll=',lll
7470 cd write (2,*) 'iii=2'
7472 cd write (2,'(3(2f10.5),5x)')
7473 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
7480 C---------------------------------------------------------------------------
7481 double precision function eello4(i,j,k,l,jj,kk)
7482 implicit real*8 (a-h,o-z)
7483 include 'DIMENSIONS'
7484 include 'COMMON.IOUNITS'
7485 include 'COMMON.CHAIN'
7486 include 'COMMON.DERIV'
7487 include 'COMMON.INTERACT'
7488 include 'COMMON.CONTACTS'
7489 include 'COMMON.TORSION'
7490 include 'COMMON.VAR'
7491 include 'COMMON.GEO'
7492 double precision pizda(2,2),ggg1(3),ggg2(3)
7493 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
7497 cd print *,'eello4:',i,j,k,l,jj,kk
7498 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
7499 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
7500 cold eij=facont_hb(jj,i)
7501 cold ekl=facont_hb(kk,k)
7503 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
7504 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
7505 gcorr_loc(k-1)=gcorr_loc(k-1)
7506 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
7508 gcorr_loc(l-1)=gcorr_loc(l-1)
7509 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7511 gcorr_loc(j-1)=gcorr_loc(j-1)
7512 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
7517 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
7518 & -EAEAderx(2,2,lll,kkk,iii,1)
7519 cd derx(lll,kkk,iii)=0.0d0
7523 cd gcorr_loc(l-1)=0.0d0
7524 cd gcorr_loc(j-1)=0.0d0
7525 cd gcorr_loc(k-1)=0.0d0
7527 cd write (iout,*)'Contacts have occurred for peptide groups',
7528 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
7529 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
7530 if (j.lt.nres-1) then
7537 if (l.lt.nres-1) then
7545 cgrad ggg1(ll)=eel4*g_contij(ll,1)
7546 cgrad ggg2(ll)=eel4*g_contij(ll,2)
7547 glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
7548 glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
7549 cgrad ghalf=0.5d0*ggg1(ll)
7550 gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
7551 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
7552 gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
7553 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
7554 gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
7555 gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
7556 cgrad ghalf=0.5d0*ggg2(ll)
7557 gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
7558 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
7559 gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
7560 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
7561 gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
7562 gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
7566 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
7571 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
7576 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
7581 cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
7585 cd write (2,*) iii,gcorr_loc(iii)
7588 cd write (2,*) 'ekont',ekont
7589 cd write (iout,*) 'eello4',ekont*eel4
7592 C---------------------------------------------------------------------------
7593 double precision function eello5(i,j,k,l,jj,kk)
7594 implicit real*8 (a-h,o-z)
7595 include 'DIMENSIONS'
7596 include 'COMMON.IOUNITS'
7597 include 'COMMON.CHAIN'
7598 include 'COMMON.DERIV'
7599 include 'COMMON.INTERACT'
7600 include 'COMMON.CONTACTS'
7601 include 'COMMON.TORSION'
7602 include 'COMMON.VAR'
7603 include 'COMMON.GEO'
7604 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
7605 double precision ggg1(3),ggg2(3)
7606 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7611 C /l\ / \ \ / \ / \ / C
7612 C / \ / \ \ / \ / \ / C
7613 C j| o |l1 | o | o| o | | o |o C
7614 C \ |/k\| |/ \| / |/ \| |/ \| C
7615 C \i/ \ / \ / / \ / \ C
7617 C (I) (II) (III) (IV) C
7619 C eello5_1 eello5_2 eello5_3 eello5_4 C
7621 C Antiparallel chains C
7624 C /j\ / \ \ / \ / \ / C
7625 C / \ / \ \ / \ / \ / C
7626 C j1| o |l | o | o| o | | o |o C
7627 C \ |/k\| |/ \| / |/ \| |/ \| C
7628 C \i/ \ / \ / / \ / \ C
7630 C (I) (II) (III) (IV) C
7632 C eello5_1 eello5_2 eello5_3 eello5_4 C
7634 C o denotes a local interaction, vertical lines an electrostatic interaction. C
7636 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
7637 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
7642 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
7644 itk=itortyp(itype(k))
7645 itl=itortyp(itype(l))
7646 itj=itortyp(itype(j))
7651 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
7652 cd & eel5_3_num,eel5_4_num)
7656 derx(lll,kkk,iii)=0.0d0
7660 cd eij=facont_hb(jj,i)
7661 cd ekl=facont_hb(kk,k)
7663 cd write (iout,*)'Contacts have occurred for peptide groups',
7664 cd & i,j,' fcont:',eij,' eij',' and ',k,l
7666 C Contribution from the graph I.
7667 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
7668 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
7669 call transpose2(EUg(1,1,k),auxmat(1,1))
7670 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
7671 vv(1)=pizda(1,1)-pizda(2,2)
7672 vv(2)=pizda(1,2)+pizda(2,1)
7673 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
7674 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7675 C Explicit gradient in virtual-dihedral angles.
7676 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
7677 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
7678 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
7679 call transpose2(EUgder(1,1,k),auxmat1(1,1))
7680 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
7681 vv(1)=pizda(1,1)-pizda(2,2)
7682 vv(2)=pizda(1,2)+pizda(2,1)
7683 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7684 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
7685 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7686 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
7687 vv(1)=pizda(1,1)-pizda(2,2)
7688 vv(2)=pizda(1,2)+pizda(2,1)
7690 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
7691 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7692 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7694 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
7695 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
7696 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
7698 C Cartesian gradient
7702 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
7704 vv(1)=pizda(1,1)-pizda(2,2)
7705 vv(2)=pizda(1,2)+pizda(2,1)
7706 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7707 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
7708 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
7714 C Contribution from graph II
7715 call transpose2(EE(1,1,itk),auxmat(1,1))
7716 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
7717 vv(1)=pizda(1,1)+pizda(2,2)
7718 vv(2)=pizda(2,1)-pizda(1,2)
7719 eello5_2=scalar2(AEAb1(1,2,1),b1(1,k))
7720 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7721 C Explicit gradient in virtual-dihedral angles.
7722 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7723 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
7724 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
7725 vv(1)=pizda(1,1)+pizda(2,2)
7726 vv(2)=pizda(2,1)-pizda(1,2)
7728 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7729 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,k))
7730 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7732 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7733 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,k))
7734 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
7736 C Cartesian gradient
7740 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
7742 vv(1)=pizda(1,1)+pizda(2,2)
7743 vv(2)=pizda(2,1)-pizda(1,2)
7744 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7745 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,k))
7746 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
7754 C Parallel orientation
7755 C Contribution from graph III
7756 call transpose2(EUg(1,1,l),auxmat(1,1))
7757 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7758 vv(1)=pizda(1,1)-pizda(2,2)
7759 vv(2)=pizda(1,2)+pizda(2,1)
7760 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
7761 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7762 C Explicit gradient in virtual-dihedral angles.
7763 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7764 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
7765 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
7766 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7767 vv(1)=pizda(1,1)-pizda(2,2)
7768 vv(2)=pizda(1,2)+pizda(2,1)
7769 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7770 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
7771 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7772 call transpose2(EUgder(1,1,l),auxmat1(1,1))
7773 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7774 vv(1)=pizda(1,1)-pizda(2,2)
7775 vv(2)=pizda(1,2)+pizda(2,1)
7776 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7777 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
7778 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
7779 C Cartesian gradient
7783 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7785 vv(1)=pizda(1,1)-pizda(2,2)
7786 vv(2)=pizda(1,2)+pizda(2,1)
7787 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7788 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
7789 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
7794 C Contribution from graph IV
7796 call transpose2(EE(1,1,itl),auxmat(1,1))
7797 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7798 vv(1)=pizda(1,1)+pizda(2,2)
7799 vv(2)=pizda(2,1)-pizda(1,2)
7800 eello5_4=scalar2(AEAb1(1,2,2),b1(1,l))
7801 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7802 C Explicit gradient in virtual-dihedral angles.
7803 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7804 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
7805 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7806 vv(1)=pizda(1,1)+pizda(2,2)
7807 vv(2)=pizda(2,1)-pizda(1,2)
7808 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7809 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,l))
7810 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
7811 C Cartesian gradient
7815 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7817 vv(1)=pizda(1,1)+pizda(2,2)
7818 vv(2)=pizda(2,1)-pizda(1,2)
7819 derx(lll,kkk,iii)=derx(lll,kkk,iii)
7820 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,l))
7821 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
7826 C Antiparallel orientation
7827 C Contribution from graph III
7829 call transpose2(EUg(1,1,j),auxmat(1,1))
7830 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
7831 vv(1)=pizda(1,1)-pizda(2,2)
7832 vv(2)=pizda(1,2)+pizda(2,1)
7833 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
7834 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7835 C Explicit gradient in virtual-dihedral angles.
7836 g_corr5_loc(l-1)=g_corr5_loc(l-1)
7837 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
7838 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
7839 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
7840 vv(1)=pizda(1,1)-pizda(2,2)
7841 vv(2)=pizda(1,2)+pizda(2,1)
7842 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7843 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
7844 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7845 call transpose2(EUgder(1,1,j),auxmat1(1,1))
7846 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
7847 vv(1)=pizda(1,1)-pizda(2,2)
7848 vv(2)=pizda(1,2)+pizda(2,1)
7849 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7850 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
7851 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
7852 C Cartesian gradient
7856 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
7858 vv(1)=pizda(1,1)-pizda(2,2)
7859 vv(2)=pizda(1,2)+pizda(2,1)
7860 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7861 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
7862 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
7867 C Contribution from graph IV
7869 call transpose2(EE(1,1,itj),auxmat(1,1))
7870 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
7871 vv(1)=pizda(1,1)+pizda(2,2)
7872 vv(2)=pizda(2,1)-pizda(1,2)
7873 eello5_4=scalar2(AEAb1(1,2,2),b1(1,j))
7874 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7875 C Explicit gradient in virtual-dihedral angles.
7876 g_corr5_loc(j-1)=g_corr5_loc(j-1)
7877 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
7878 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
7879 vv(1)=pizda(1,1)+pizda(2,2)
7880 vv(2)=pizda(2,1)-pizda(1,2)
7881 g_corr5_loc(k-1)=g_corr5_loc(k-1)
7882 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,j))
7883 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
7884 C Cartesian gradient
7888 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
7890 vv(1)=pizda(1,1)+pizda(2,2)
7891 vv(2)=pizda(2,1)-pizda(1,2)
7892 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
7893 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,j))
7894 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
7900 eel5=eello5_1+eello5_2+eello5_3+eello5_4
7901 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
7902 cd write (2,*) 'ijkl',i,j,k,l
7903 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
7904 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
7906 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
7907 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
7908 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
7909 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
7910 if (j.lt.nres-1) then
7917 if (l.lt.nres-1) then
7927 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
7928 C 2/11/08 AL Gradients over DC's connecting interacting sites will be
7929 C summed up outside the subrouine as for the other subroutines
7930 C handling long-range interactions. The old code is commented out
7931 C with "cgrad" to keep track of changes.
7933 cgrad ggg1(ll)=eel5*g_contij(ll,1)
7934 cgrad ggg2(ll)=eel5*g_contij(ll,2)
7935 gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
7936 gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
7937 c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
7938 c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
7939 c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
7940 c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
7941 c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
7942 c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
7944 c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
7945 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
7946 cgrad ghalf=0.5d0*ggg1(ll)
7948 gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
7949 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
7950 gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
7951 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
7952 gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
7953 gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
7954 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
7955 cgrad ghalf=0.5d0*ggg2(ll)
7957 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
7958 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
7959 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
7960 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
7961 gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
7962 gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
7967 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
7968 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
7973 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
7974 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
7980 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
7985 cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
7989 cd write (2,*) iii,g_corr5_loc(iii)
7992 cd write (2,*) 'ekont',ekont
7993 cd write (iout,*) 'eello5',ekont*eel5
7996 c--------------------------------------------------------------------------
7997 double precision function eello6(i,j,k,l,jj,kk)
7998 implicit real*8 (a-h,o-z)
7999 include 'DIMENSIONS'
8000 include 'COMMON.IOUNITS'
8001 include 'COMMON.CHAIN'
8002 include 'COMMON.DERIV'
8003 include 'COMMON.INTERACT'
8004 include 'COMMON.CONTACTS'
8005 include 'COMMON.TORSION'
8006 include 'COMMON.VAR'
8007 include 'COMMON.GEO'
8008 include 'COMMON.FFIELD'
8009 double precision ggg1(3),ggg2(3)
8010 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8015 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8023 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
8024 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
8028 derx(lll,kkk,iii)=0.0d0
8032 cd eij=facont_hb(jj,i)
8033 cd ekl=facont_hb(kk,k)
8039 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8040 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
8041 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
8042 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8043 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
8044 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
8046 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
8047 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
8048 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
8049 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
8050 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
8051 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8055 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
8057 C If turn contributions are considered, they will be handled separately.
8058 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
8059 cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
8060 cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
8061 cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
8062 cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
8063 cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
8064 cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
8066 if (j.lt.nres-1) then
8073 if (l.lt.nres-1) then
8081 cgrad ggg1(ll)=eel6*g_contij(ll,1)
8082 cgrad ggg2(ll)=eel6*g_contij(ll,2)
8083 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
8084 cgrad ghalf=0.5d0*ggg1(ll)
8086 gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
8087 gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
8088 gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
8089 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
8090 gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
8091 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
8092 gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
8093 gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
8094 cgrad ghalf=0.5d0*ggg2(ll)
8095 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
8097 gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
8098 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
8099 gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
8100 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
8101 gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
8102 gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
8107 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
8108 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
8113 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
8114 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
8120 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
8125 cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
8129 cd write (2,*) iii,g_corr6_loc(iii)
8132 cd write (2,*) 'ekont',ekont
8133 cd write (iout,*) 'eello6',ekont*eel6
8136 c--------------------------------------------------------------------------
8137 double precision function eello6_graph1(i,j,k,l,imat,swap)
8138 implicit real*8 (a-h,o-z)
8139 include 'DIMENSIONS'
8140 include 'COMMON.IOUNITS'
8141 include 'COMMON.CHAIN'
8142 include 'COMMON.DERIV'
8143 include 'COMMON.INTERACT'
8144 include 'COMMON.CONTACTS'
8145 include 'COMMON.TORSION'
8146 include 'COMMON.VAR'
8147 include 'COMMON.GEO'
8148 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
8152 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8154 C Parallel Antiparallel C
8160 C \ j|/k\| / \ |/k\|l / C
8165 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8166 itk=itortyp(itype(k))
8167 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
8168 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
8169 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
8170 call transpose2(EUgC(1,1,k),auxmat(1,1))
8171 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8172 vv1(1)=pizda1(1,1)-pizda1(2,2)
8173 vv1(2)=pizda1(1,2)+pizda1(2,1)
8174 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8175 vv(1)=AEAb1(1,2,imat)*b1(1,k)-AEAb1(2,2,imat)*b1(2,k)
8176 vv(2)=AEAb1(1,2,imat)*b1(2,k)+AEAb1(2,2,imat)*b1(1,k)
8177 s5=scalar2(vv(1),Dtobr2(1,i))
8178 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
8179 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
8180 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
8181 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
8182 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
8183 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
8184 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
8185 & +scalar2(vv(1),Dtobr2der(1,i)))
8186 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
8187 vv1(1)=pizda1(1,1)-pizda1(2,2)
8188 vv1(2)=pizda1(1,2)+pizda1(2,1)
8189 vv(1)=AEAb1derg(1,2,imat)*b1(1,k)-AEAb1derg(2,2,imat)*b1(2,k)
8190 vv(2)=AEAb1derg(1,2,imat)*b1(2,k)+AEAb1derg(2,2,imat)*b1(1,k)
8192 g_corr6_loc(l-1)=g_corr6_loc(l-1)
8193 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8194 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8195 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8196 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8198 g_corr6_loc(j-1)=g_corr6_loc(j-1)
8199 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
8200 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
8201 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
8202 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
8204 call transpose2(EUgCder(1,1,k),auxmat(1,1))
8205 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
8206 vv1(1)=pizda1(1,1)-pizda1(2,2)
8207 vv1(2)=pizda1(1,2)+pizda1(2,1)
8208 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
8209 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
8210 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
8211 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
8220 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
8221 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
8222 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
8223 call transpose2(EUgC(1,1,k),auxmat(1,1))
8224 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8226 vv1(1)=pizda1(1,1)-pizda1(2,2)
8227 vv1(2)=pizda1(1,2)+pizda1(2,1)
8228 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
8229 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,k)
8230 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,k)
8231 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,k)
8232 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,k)
8233 s5=scalar2(vv(1),Dtobr2(1,i))
8234 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
8240 c----------------------------------------------------------------------------
8241 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
8242 implicit real*8 (a-h,o-z)
8243 include 'DIMENSIONS'
8244 include 'COMMON.IOUNITS'
8245 include 'COMMON.CHAIN'
8246 include 'COMMON.DERIV'
8247 include 'COMMON.INTERACT'
8248 include 'COMMON.CONTACTS'
8249 include 'COMMON.TORSION'
8250 include 'COMMON.VAR'
8251 include 'COMMON.GEO'
8253 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8254 & auxvec1(2),auxvec2(2),auxmat1(2,2)
8257 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8259 C Parallel Antiparallel C
8265 C \ j|/k\| \ |/k\|l C
8270 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8271 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
8272 C AL 7/4/01 s1 would occur in the sixth-order moment,
8273 C but not in a cluster cumulant
8275 s1=dip(1,jj,i)*dip(1,kk,k)
8277 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
8278 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8279 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
8280 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
8281 call transpose2(EUg(1,1,k),auxmat(1,1))
8282 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
8283 vv(1)=pizda(1,1)-pizda(2,2)
8284 vv(2)=pizda(1,2)+pizda(2,1)
8285 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8286 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8288 eello6_graph2=-(s1+s2+s3+s4)
8290 eello6_graph2=-(s2+s3+s4)
8293 C Derivatives in gamma(i-1)
8296 s1=dipderg(1,jj,i)*dip(1,kk,k)
8298 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8299 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
8300 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8301 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8303 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8305 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8307 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
8309 C Derivatives in gamma(k-1)
8311 s1=dip(1,jj,i)*dipderg(1,kk,k)
8313 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
8314 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8315 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
8316 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8317 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8318 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
8319 vv(1)=pizda(1,1)-pizda(2,2)
8320 vv(2)=pizda(1,2)+pizda(2,1)
8321 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8323 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8325 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8327 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
8328 C Derivatives in gamma(j-1) or gamma(l-1)
8331 s1=dipderg(3,jj,i)*dip(1,kk,k)
8333 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
8334 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8335 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
8336 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
8337 vv(1)=pizda(1,1)-pizda(2,2)
8338 vv(2)=pizda(1,2)+pizda(2,1)
8339 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8342 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8344 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8347 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
8348 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
8350 C Derivatives in gamma(l-1) or gamma(j-1)
8353 s1=dip(1,jj,i)*dipderg(3,kk,k)
8355 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
8356 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
8357 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
8358 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
8359 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
8360 vv(1)=pizda(1,1)-pizda(2,2)
8361 vv(2)=pizda(1,2)+pizda(2,1)
8362 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8365 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
8367 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
8370 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
8371 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
8373 C Cartesian derivatives.
8375 write (2,*) 'In eello6_graph2'
8377 write (2,*) 'iii=',iii
8379 write (2,*) 'kkk=',kkk
8381 write (2,'(3(2f10.5),5x)')
8382 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
8392 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
8394 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
8397 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
8399 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
8400 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
8402 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
8403 call transpose2(EUg(1,1,k),auxmat(1,1))
8404 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
8406 vv(1)=pizda(1,1)-pizda(2,2)
8407 vv(2)=pizda(1,2)+pizda(2,1)
8408 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
8409 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
8411 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8413 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8416 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8418 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8425 c----------------------------------------------------------------------------
8426 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
8427 implicit real*8 (a-h,o-z)
8428 include 'DIMENSIONS'
8429 include 'COMMON.IOUNITS'
8430 include 'COMMON.CHAIN'
8431 include 'COMMON.DERIV'
8432 include 'COMMON.INTERACT'
8433 include 'COMMON.CONTACTS'
8434 include 'COMMON.TORSION'
8435 include 'COMMON.VAR'
8436 include 'COMMON.GEO'
8437 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
8439 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8441 C Parallel Antiparallel C
8447 C j|/k\| / |/k\|l / C
8452 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8454 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8455 C energy moment and not to the cluster cumulant.
8456 iti=itortyp(itype(i))
8457 if (j.lt.nres-1) then
8458 itj1=itortyp(itype(j+1))
8462 itk=itortyp(itype(k))
8463 itk1=itortyp(itype(k+1))
8464 if (l.lt.nres-1) then
8465 itl1=itortyp(itype(l+1))
8470 s1=dip(4,jj,i)*dip(4,kk,k)
8472 call matvec2(AECA(1,1,1),b1(1,k+1),auxvec(1))
8473 s2=0.5d0*scalar2(b1(1,k),auxvec(1))
8474 call matvec2(AECA(1,1,2),b1(1,l+1),auxvec(1))
8475 s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
8476 call transpose2(EE(1,1,itk),auxmat(1,1))
8477 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
8478 vv(1)=pizda(1,1)+pizda(2,2)
8479 vv(2)=pizda(2,1)-pizda(1,2)
8480 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8481 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
8482 cd & "sum",-(s2+s3+s4)
8484 eello6_graph3=-(s1+s2+s3+s4)
8486 eello6_graph3=-(s2+s3+s4)
8489 C Derivatives in gamma(k-1)
8490 call matvec2(AECAderg(1,1,2),b1(1,l+1),auxvec(1))
8491 s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
8492 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
8493 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
8494 C Derivatives in gamma(l-1)
8495 call matvec2(AECAderg(1,1,1),b1(1,k+1),auxvec(1))
8496 s2=0.5d0*scalar2(b1(1,k),auxvec(1))
8497 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
8498 vv(1)=pizda(1,1)+pizda(2,2)
8499 vv(2)=pizda(2,1)-pizda(1,2)
8500 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8501 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8502 C Cartesian derivatives.
8508 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
8510 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
8513 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,k+1),
8515 s2=0.5d0*scalar2(b1(1,k),auxvec(1))
8516 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,l+1),
8518 s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
8519 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
8521 vv(1)=pizda(1,1)+pizda(2,2)
8522 vv(2)=pizda(2,1)-pizda(1,2)
8523 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
8525 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8527 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8530 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8532 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8534 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
8540 c----------------------------------------------------------------------------
8541 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
8542 implicit real*8 (a-h,o-z)
8543 include 'DIMENSIONS'
8544 include 'COMMON.IOUNITS'
8545 include 'COMMON.CHAIN'
8546 include 'COMMON.DERIV'
8547 include 'COMMON.INTERACT'
8548 include 'COMMON.CONTACTS'
8549 include 'COMMON.TORSION'
8550 include 'COMMON.VAR'
8551 include 'COMMON.GEO'
8552 include 'COMMON.FFIELD'
8553 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
8554 & auxvec1(2),auxmat1(2,2)
8556 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8558 C Parallel Antiparallel C
8564 C \ j|/k\| \ |/k\|l C
8569 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8571 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
8572 C energy moment and not to the cluster cumulant.
8573 cd write (2,*) 'eello_graph4: wturn6',wturn6
8574 iti=itortyp(itype(i))
8575 itj=itortyp(itype(j))
8576 if (j.lt.nres-1) then
8577 itj1=itortyp(itype(j+1))
8581 itk=itortyp(itype(k))
8582 if (k.lt.nres-1) then
8583 itk1=itortyp(itype(k+1))
8587 itl=itortyp(itype(l))
8588 if (l.lt.nres-1) then
8589 itl1=itortyp(itype(l+1))
8593 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
8594 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
8595 cd & ' itl',itl,' itl1',itl1
8598 s1=dip(3,jj,i)*dip(3,kk,k)
8600 s1=dip(2,jj,j)*dip(2,kk,l)
8603 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
8604 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8606 call matvec2(ADtEA1(1,1,3-imat),b1(1,j+1),auxvec1(1))
8607 s3=-0.5d0*scalar2(b1(1,j),auxvec1(1))
8609 call matvec2(ADtEA1(1,1,3-imat),b1(1,l+1),auxvec1(1))
8610 s3=-0.5d0*scalar2(b1(1,l),auxvec1(1))
8612 call transpose2(EUg(1,1,k),auxmat(1,1))
8613 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
8614 vv(1)=pizda(1,1)-pizda(2,2)
8615 vv(2)=pizda(2,1)+pizda(1,2)
8616 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8617 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
8619 eello6_graph4=-(s1+s2+s3+s4)
8621 eello6_graph4=-(s2+s3+s4)
8623 C Derivatives in gamma(i-1)
8627 s1=dipderg(2,jj,i)*dip(3,kk,k)
8629 s1=dipderg(4,jj,j)*dip(2,kk,l)
8632 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
8634 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,j+1),auxvec1(1))
8635 s3=-0.5d0*scalar2(b1(1,j),auxvec1(1))
8637 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,l+1),auxvec1(1))
8638 s3=-0.5d0*scalar2(b1(1,l),auxvec1(1))
8640 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
8641 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8642 cd write (2,*) 'turn6 derivatives'
8644 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
8646 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
8650 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
8652 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
8656 C Derivatives in gamma(k-1)
8659 s1=dip(3,jj,i)*dipderg(2,kk,k)
8661 s1=dip(2,jj,j)*dipderg(4,kk,l)
8664 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
8665 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
8667 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,j+1),auxvec1(1))
8668 s3=-0.5d0*scalar2(b1(1,j),auxvec1(1))
8670 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,l+1),auxvec1(1))
8671 s3=-0.5d0*scalar2(b1(1,l),auxvec1(1))
8673 call transpose2(EUgder(1,1,k),auxmat1(1,1))
8674 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
8675 vv(1)=pizda(1,1)-pizda(2,2)
8676 vv(2)=pizda(2,1)+pizda(1,2)
8677 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8678 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8680 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
8682 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
8686 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
8688 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
8691 C Derivatives in gamma(j-1) or gamma(l-1)
8692 if (l.eq.j+1 .and. l.gt.1) then
8693 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8694 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8695 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8696 vv(1)=pizda(1,1)-pizda(2,2)
8697 vv(2)=pizda(2,1)+pizda(1,2)
8698 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8699 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
8700 else if (j.gt.1) then
8701 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
8702 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8703 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
8704 vv(1)=pizda(1,1)-pizda(2,2)
8705 vv(2)=pizda(2,1)+pizda(1,2)
8706 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8707 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8708 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
8710 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
8713 C Cartesian derivatives.
8720 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
8722 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
8726 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
8728 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
8732 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
8734 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
8736 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8737 & b1(1,j+1),auxvec(1))
8738 s3=-0.5d0*scalar2(b1(1,j),auxvec(1))
8740 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
8741 & b1(1,l+1),auxvec(1))
8742 s3=-0.5d0*scalar2(b1(1,l),auxvec(1))
8744 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
8746 vv(1)=pizda(1,1)-pizda(2,2)
8747 vv(2)=pizda(2,1)+pizda(1,2)
8748 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
8750 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
8752 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8755 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
8758 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
8761 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
8763 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
8765 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8769 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
8771 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
8774 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
8776 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
8784 c----------------------------------------------------------------------------
8785 double precision function eello_turn6(i,jj,kk)
8786 implicit real*8 (a-h,o-z)
8787 include 'DIMENSIONS'
8788 include 'COMMON.IOUNITS'
8789 include 'COMMON.CHAIN'
8790 include 'COMMON.DERIV'
8791 include 'COMMON.INTERACT'
8792 include 'COMMON.CONTACTS'
8793 include 'COMMON.TORSION'
8794 include 'COMMON.VAR'
8795 include 'COMMON.GEO'
8796 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
8797 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
8799 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
8800 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
8801 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
8802 C the respective energy moment and not to the cluster cumulant.
8811 iti=itortyp(itype(i))
8812 itk=itortyp(itype(k))
8813 itk1=itortyp(itype(k+1))
8814 itl=itortyp(itype(l))
8815 itj=itortyp(itype(j))
8816 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
8817 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
8818 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
8823 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
8825 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
8829 derx_turn(lll,kkk,iii)=0.0d0
8836 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
8838 cd write (2,*) 'eello6_5',eello6_5
8840 call transpose2(AEA(1,1,1),auxmat(1,1))
8841 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
8842 ss1=scalar2(Ub2(1,i+2),b1(1,l))
8843 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
8845 call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1(1))
8846 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
8847 s2 = scalar2(b1(1,k),vtemp1(1))
8849 call transpose2(AEA(1,1,2),atemp(1,1))
8850 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
8851 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
8852 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8854 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
8855 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
8856 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
8858 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
8859 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
8860 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
8861 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
8862 ss13 = scalar2(b1(1,k),vtemp4(1))
8863 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
8865 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
8871 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
8872 C Derivatives in gamma(i+2)
8876 call transpose2(AEA(1,1,1),auxmatd(1,1))
8877 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8878 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8879 call transpose2(AEAderg(1,1,2),atempd(1,1))
8880 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8881 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8883 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
8884 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8885 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8891 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
8892 C Derivatives in gamma(i+3)
8894 call transpose2(AEA(1,1,1),auxmatd(1,1))
8895 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8896 ss1d=scalar2(Ub2der(1,i+2),b1(1,l))
8897 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
8899 call matvec2(EUgder(1,1,i+2),b1(1,l),vtemp1d(1))
8900 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
8901 s2d = scalar2(b1(1,k),vtemp1d(1))
8903 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
8904 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
8906 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
8908 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
8909 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
8910 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8918 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8919 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8921 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
8922 & -0.5d0*ekont*(s2d+s12d)
8924 C Derivatives in gamma(i+4)
8925 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
8926 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8927 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8929 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
8930 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
8931 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
8939 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
8941 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
8943 C Derivatives in gamma(i+5)
8945 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
8946 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8947 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8949 call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1d(1))
8950 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
8951 s2d = scalar2(b1(1,k),vtemp1d(1))
8953 call transpose2(AEA(1,1,2),atempd(1,1))
8954 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
8955 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
8957 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
8958 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
8960 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
8961 ss13d = scalar2(b1(1,k),vtemp4d(1))
8962 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
8970 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8971 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
8973 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
8974 & -0.5d0*ekont*(s2d+s12d)
8976 C Cartesian derivatives
8981 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
8982 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
8983 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
8985 call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1(1))
8986 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
8988 s2d = scalar2(b1(1,k),vtemp1d(1))
8990 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
8991 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
8992 s8d = -(atempd(1,1)+atempd(2,2))*
8993 & scalar2(cc(1,1,itl),vtemp2(1))
8995 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
8997 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
8998 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
9005 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9008 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
9012 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9013 & - 0.5d0*(s8d+s12d)
9015 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
9024 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
9026 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
9027 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
9028 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
9029 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
9030 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
9032 ss13d = scalar2(b1(1,k),vtemp4d(1))
9033 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
9034 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
9038 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
9039 cd & 16*eel_turn6_num
9041 if (j.lt.nres-1) then
9048 if (l.lt.nres-1) then
9056 cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
9057 cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
9058 cgrad ghalf=0.5d0*ggg1(ll)
9060 gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
9061 gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
9062 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
9063 & +ekont*derx_turn(ll,2,1)
9064 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
9065 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
9066 & +ekont*derx_turn(ll,4,1)
9067 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
9068 gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
9069 gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
9070 cgrad ghalf=0.5d0*ggg2(ll)
9072 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
9073 & +ekont*derx_turn(ll,2,2)
9074 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
9075 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
9076 & +ekont*derx_turn(ll,4,2)
9077 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
9078 gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
9079 gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
9084 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
9089 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
9095 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
9100 cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
9104 cd write (2,*) iii,g_corr6_loc(iii)
9106 eello_turn6=ekont*eel_turn6
9107 cd write (2,*) 'ekont',ekont
9108 cd write (2,*) 'eel_turn6',ekont*eel_turn6
9112 C-----------------------------------------------------------------------------
9113 double precision function scalar(u,v)
9114 !DIR$ INLINEALWAYS scalar
9116 cDEC$ ATTRIBUTES FORCEINLINE::scalar
9119 double precision u(3),v(3)
9120 cd double precision sc
9128 scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
9131 crc-------------------------------------------------
9132 SUBROUTINE MATVEC2(A1,V1,V2)
9133 !DIR$ INLINEALWAYS MATVEC2
9135 cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
9137 implicit real*8 (a-h,o-z)
9138 include 'DIMENSIONS'
9139 DIMENSION A1(2,2),V1(2),V2(2)
9143 c 3 VI=VI+A1(I,K)*V1(K)
9147 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
9148 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
9153 C---------------------------------------
9154 SUBROUTINE MATMAT2(A1,A2,A3)
9156 cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
9158 implicit real*8 (a-h,o-z)
9159 include 'DIMENSIONS'
9160 DIMENSION A1(2,2),A2(2,2),A3(2,2)
9161 c DIMENSION AI3(2,2)
9165 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
9171 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
9172 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
9173 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
9174 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
9182 c-------------------------------------------------------------------------
9183 double precision function scalar2(u,v)
9184 !DIR$ INLINEALWAYS scalar2
9186 double precision u(2),v(2)
9189 scalar2=u(1)*v(1)+u(2)*v(2)
9193 C-----------------------------------------------------------------------------
9195 subroutine transpose2(a,at)
9196 !DIR$ INLINEALWAYS transpose2
9198 cDEC$ ATTRIBUTES FORCEINLINE::transpose2
9201 double precision a(2,2),at(2,2)
9208 c--------------------------------------------------------------------------
9209 subroutine transpose(n,a,at)
9212 double precision a(n,n),at(n,n)
9220 C---------------------------------------------------------------------------
9221 subroutine prodmat3(a1,a2,kk,transp,prod)
9222 !DIR$ INLINEALWAYS prodmat3
9224 cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
9228 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
9230 crc double precision auxmat(2,2),prod_(2,2)
9233 crc call transpose2(kk(1,1),auxmat(1,1))
9234 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
9235 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9237 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
9238 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
9239 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
9240 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
9241 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
9242 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
9243 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
9244 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
9247 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
9248 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
9250 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
9251 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
9252 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
9253 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
9254 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
9255 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
9256 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
9257 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
9260 c call transpose2(a2(1,1),a2t(1,1))
9263 crc print *,((prod_(i,j),i=1,2),j=1,2)
9264 crc print *,((prod(i,j),i=1,2),j=1,2)